From fd76546b96bb49165437e9d500e8cae92c685bfc Mon Sep 17 00:00:00 2001 From: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Date: Thu, 23 Nov 2023 10:57:22 +0800 Subject: [PATCH 1/8] Feature: a new mixing method for magnetic calculations (#3226) * improved implementation of kerker preconditioner * fix bug in charge_mixing_test * make corresponding changes in Documentation after PR#3133 * extra add * new mixing method for nspin=2 * add some comment for gg=0 * nspin2 mixing method for pw * remove autoset and set default * fix charge_mixing_test & add some documentation of mixing_beta_mag/mixing_gg0_mag * use old mixing to support double_grid * fix fatal error in CI * recover Autotest.sh * 108 * 108 * revert 101_PW_15_lowz * revert 107_PW_OK * revert 186_PW_KG_100 * revert 186_PW_SKG_10D10S * revert 201_NO_15_f_pseudopots * revert 201_NO_KP_DJ_CF_CS_GaAs * revert 204_NO_KP_AFM * revert 207_NO_KP_OHS_SPIN4 * revert 207_NO_KP_OTdH * revert 207_NO_OK * revert 220_NO_KP_MD_wfc_out * revert 101_PW_15_pseudopots_LibxcLDA * Autotest.sh * fix bug in deepks_tests * fix bugs in io_input_test * update ref of 260 and 360 * do not use renormalize_rho in pw calculations * set mixing_gg0=0.0 for 601_TD_DFT tests * change mixing_type=plain to broyden * add two_beta to replace NSPIN in mixing class * add UnitTests of inner_product_recip_new1/2 & kerker_recip_new --- docs/advanced/input_files/input-main.md | 25 +- source/module_base/global_variable.cpp | 4 +- source/module_base/global_variable.h | 2 + .../module_mixing/broyden_mixing.h | 43 +- .../module_base/module_mixing/plain_mixing.h | 40 +- .../module_base/module_mixing/pulay_mixing.h | 39 +- .../module_elecstate/module_charge/charge.cpp | 107 +++++ .../module_elecstate/module_charge/charge.h | 50 +- .../module_charge/charge_mixing.cpp | 426 ++++++++++++++++-- .../module_charge/charge_mixing.h | 7 +- .../test/charge_mixing_test.cpp | 276 ++++++++++++ source/module_esolver/esolver_ks.cpp | 13 +- source/module_io/input.cpp | 48 +- source/module_io/input.h | 3 + source/module_io/input_conv.cpp | 2 + source/module_io/parameter_pool.cpp | 8 + source/module_io/test/input_test.cpp | 2 +- source/module_io/test/input_test_para.cpp | 2 +- source/module_io/write_input.cpp | 2 + tests/deepks/603_NO_deepks_ethanol/INPUT | 1 + tests/deepks/603_NO_deepks_watertrimer/INPUT | 1 + tests/integrate/101_PW_15_lowz/INPUT | 1 + tests/integrate/101_PW_15_paw/INPUT | 1 + tests/integrate/107_PW_OK/INPUT | 1 + tests/integrate/186_PW_KG_100/INPUT | 1 + tests/integrate/186_PW_NLKG_100/INPUT | 1 + tests/integrate/186_PW_NSCF_KG_100/INPUT | 1 + tests/integrate/186_PW_SDOS_10D10S/INPUT | 1 + tests/integrate/186_PW_SDOS_MALL/INPUT | 1 + tests/integrate/186_PW_SKG_10D10S/INPUT | 1 + tests/integrate/186_PW_SKG_ALL/INPUT | 1 + tests/integrate/186_PW_SNLKG_10D10S/INPUT | 1 + tests/integrate/201_NO_15_f_pseudopots/INPUT | 3 +- tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/INPUT | 1 + tests/integrate/204_NO_KP_FM/INPUT | 5 +- tests/integrate/204_NO_KP_NC_deltaspin/INPUT | 1 + tests/integrate/207_NO_KP_OH2/INPUT | 1 + tests/integrate/207_NO_KP_OHS_SPIN4/INPUT | 1 + tests/integrate/207_NO_OK/INPUT | 1 + tests/integrate/220_NO_KP_MD_wfc_out/INPUT | 1 + tests/integrate/260_NO_15_PK_PU_AF/INPUT | 2 +- tests/integrate/260_NO_15_PK_PU_AF/result.ref | 7 +- tests/integrate/304_NO_GO_AF/INPUT | 1 + tests/integrate/304_NO_GO_AF_atommag/INPUT | 1 + tests/integrate/304_NO_GO_FM/INPUT | 2 +- tests/integrate/304_NO_GO_ocp/INPUT | 2 +- tests/integrate/360_NO_15_GO_PU_AF/INPUT | 4 +- tests/integrate/360_NO_15_GO_PU_AF/result.ref | 7 +- tests/integrate/601_NO_TDDFT_CO/INPUT | 1 + tests/integrate/601_NO_TDDFT_CO_occ/INPUT | 1 + tests/integrate/601_NO_TDDFT_H2/INPUT | 1 + tests/integrate/601_NO_TDDFT_H2_etrs/INPUT | 1 + tests/integrate/601_NO_TDDFT_H2_kpoint/INPUT | 1 + .../integrate/601_NO_TDDFT_H2_len_gauss/INPUT | 1 + .../601_NO_TDDFT_H2_len_gauss_dire/INPUT | 1 + .../integrate/601_NO_TDDFT_H2_len_heavi/INPUT | 1 + tests/integrate/601_NO_TDDFT_H2_len_hhg/INPUT | 1 + .../integrate/601_NO_TDDFT_H2_len_trape/INPUT | 1 + .../integrate/601_NO_TDDFT_H2_len_trigo/INPUT | 1 + tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT | 1 + tests/integrate/601_NO_TDDFT_H2_restart/INPUT | 1 + tests/integrate/601_NO_TDDFT_H2_taylor/INPUT | 1 + tests/integrate/601_NO_TDDFT_O3/INPUT | 1 + .../601_NO_TDDFT_graphene_kpoint/INPUT | 1 + 64 files changed, 1090 insertions(+), 78 deletions(-) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 9f99229477..8d51656042 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -964,15 +964,21 @@ calculations. - **Type**: Real - **Description**: In general, the formula of charge mixing can be written as $\rho_{new} = \rho_{old} + \beta * \rho_{update}$, where $\rho_{new}$ represents the new charge density after charge mixing, $\rho_{old}$ represents the charge density in previous step, $\rho_{update}$ is obtained through various mixing methods, and $\beta$ is set by the parameter `mixing_beta`. A lower value of 'mixing_beta' results in less influence of $\rho_{update}$ on $\rho_{new}$, making the self-consistent field (SCF) calculation more stable. However, it may require more steps to achieve convergence. We recommend the following options: - - **-10.0**: Program will auto set `mixing_beta` and `mixing_gg0` before charge mixing method starts. - - Default values of metal system (bandgap <= 1.0 eV) are `mixing_beta=0.2` and `mixing_gg0=1.0`; - - Default values of other systems (bandgap > 1.0eV) are `mixing_beta=0.7` and `mixing_gg0=1.0`. + - **0.8**: `nspin=1` + - **0.4**: `nspin=2` + - **0.2**: `nspin=4` - **0**: keep charge density unchanged, usually used for restarting with `init_chg=file` or testing. - **0.1 or less**: if convergence of SCF calculation is difficult to reach, please try `0 < mixing_beta < 0.1`. - Note: For low-dimensional large systems, the setup of `mixing_beta=0.1`, `mixing_ndim=20`, and `mixing_gg0=1.5` usually works well. + Note: For low-dimensional large systems, the setup of `mixing_beta=0.1`, `mixing_ndim=20`, and `mixing_gg0=1.0` usually works well. -- **Default**: -10.0 +- **Default**: 0.8 for `nspin=1`, 0.4 for `nspin=2`, 0.2 for `nspin=4`. + +### mixing_beta_mag + +- **Type**: Real +- **Description**: Mixing parameter of magnetic density. +- **Default**: `4*mixing_beta` ### mixing_ndim @@ -985,11 +991,18 @@ We recommend the following options: ### mixing_gg0 - **Type**: Real -- **Description**: Whether to perfom Kerker scaling. +- **Description**: Whether to perfom Kerker scaling for charge density. - **>0**: The high frequency wave vectors will be suppressed by multiplying a scaling factor $\frac{k^2}{k^2+gg0^2}$. Setting `mixing_gg0 = 1.0` is normally a good starting point. Kerker preconditioner will be automatically turned off if `mixing_beta <= 0.1`. - **0**: No Kerker scaling is performed. For systems that are difficult to converge, particularly metallic systems, enabling Kerker scaling may aid in achieving convergence. +- **Default**: 1.0 + +### mixing_gg0_mag + +- **Type**: Real +- **Description**: Whether to perfom Kerker preconditioner of magnetic density. + Note: we do not recommand to open Kerker preconditioner of magnetic density unless the system is too hard to converge. - **Default**: 0.0 ### mixing_tau diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp index e86b2958f6..f8363b7fc1 100644 --- a/source/module_base/global_variable.cpp +++ b/source/module_base/global_variable.cpp @@ -248,7 +248,9 @@ std::string of_kernel_file = "WTkernel.txt"; std::string MIXING_MODE = "broyden"; double MIXING_BETA = 0.7; int MIXING_NDIM = 8; -double MIXING_GG0 = 0.0; +double MIXING_GG0 = 1.00; +double MIXING_BETA_MAG = 1.6; +double MIXING_GG0_MAG = 1.00; bool MIXING_TAU = 0; //========================================================== diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h index d18f927700..7c69d4cccb 100644 --- a/source/module_base/global_variable.h +++ b/source/module_base/global_variable.h @@ -278,6 +278,8 @@ extern double MIXING_BETA; extern int MIXING_NDIM; extern double MIXING_GG0; extern bool MIXING_TAU; +extern double MIXING_BETA_MAG; +extern double MIXING_GG0_MAG; //========================================================== // device flags added by denghui diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h index 4f3db44f1d..1b3ee66ff9 100755 --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -6,6 +6,7 @@ #include "module_base/memory.h" #include "module_base/timer.h" #include "module_base/tool_title.h" +#include "module_base/global_variable.h" namespace Base_Mixing { @@ -36,6 +37,14 @@ class Broyden_Mixing : public Mixing this->mixing_beta = mixing_beta; this->coef = std::vector(mixing_ndim + 1); this->beta = ModuleBase::matrix(mixing_ndim, mixing_ndim, true); + if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) + { + this->two_beta = 0; + } + else if (GlobalV::NSPIN == 2) + { + this->two_beta = 1; + } } virtual ~Broyden_Mixing() override { @@ -125,21 +134,43 @@ class Broyden_Mixing : public Mixing { F_tmp[i] = data_out[i] - data_in[i]; } - // get screened F if (screen != nullptr) screen(F_tmp.data()); - // container::Tensor data = data_in + mixing_beta * F; std::vector data(length); + // mix density and magnetic density sperately + if (this->two_beta == 0) + { + // rho_tot #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif - for (int i = 0; i < length; ++i) - { - data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + for (int i = 0; i < length; ++i) + { + data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + } } + else if (this->two_beta == 1) + { + // rho_tot +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length / 2; ++i) + { + data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + } + // magnetism +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = length / 2; i < length; ++i) + { + data[i] = data_in[i] + GlobalV::MIXING_BETA_MAG * F_tmp[i]; + } + } mdata.push(data.data()); if (!need_calcoef) @@ -312,6 +343,8 @@ class Broyden_Mixing : public Mixing } // the number of calculated dF int ndim_cal_dF = 0; + // if we should considere two beta + int two_beta = 0; }; } // namespace Base_Mixing #endif \ No newline at end of file diff --git a/source/module_base/module_mixing/plain_mixing.h b/source/module_base/module_mixing/plain_mixing.h index ba18b6f554..c87e2ee4a2 100644 --- a/source/module_base/module_mixing/plain_mixing.h +++ b/source/module_base/module_mixing/plain_mixing.h @@ -4,6 +4,7 @@ #include "module_base/memory.h" #include "module_base/timer.h" #include "module_base/tool_title.h" +#include "module_base/global_variable.h" namespace Base_Mixing { @@ -19,6 +20,14 @@ class Plain_Mixing : public Mixing this->mixing_beta = mixing_beta; this->data_ndim = 1; this->coef = std::vector(1, 1.0); + if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) + { + this->two_beta = 0; + } + else if (GlobalV::NSPIN == 2) + { + this->two_beta = 1; + } } virtual ~Plain_Mixing() override{}; @@ -108,16 +117,43 @@ class Plain_Mixing : public Mixing // container::Tensor data = data_in + mixing_beta * F; std::vector data(length); + if (this->two_beta == 0) + { + // rho_tot #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif - for (int i = 0; i < length; ++i) + for (int i = 0; i < length; ++i) + { + data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + } + } + else if (this->two_beta == 1) { - data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + // rho_tot +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length / 2; ++i) + { + data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + } + // magnetism +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = length / 2; i < length; ++i) + { + data[i] = data_in[i] + GlobalV::MIXING_BETA_MAG * F_tmp[i]; + } + } mdata.push(data.data()); }; + + // if we should considere two beta + int two_beta = 0; }; } // namespace Base_Mixing #endif \ No newline at end of file diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h index b5ca6544ab..04bb0e4713 100644 --- a/source/module_base/module_mixing/pulay_mixing.h +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -6,6 +6,7 @@ #include "module_base/memory.h" #include "module_base/timer.h" #include "module_base/tool_title.h" +#include "module_base/global_variable.h" namespace Base_Mixing { @@ -30,6 +31,14 @@ class Pulay_Mixing : public Mixing this->mixing_beta = mixing_beta; this->coef = std::vector(mixing_ndim); this->beta = ModuleBase::matrix(mixing_ndim, mixing_ndim, true); + if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) + { + this->two_beta = 0; + } + else if (GlobalV::NSPIN == 2) + { + this->two_beta = 1; + } } virtual ~Pulay_Mixing() override { @@ -124,12 +133,36 @@ class Pulay_Mixing : public Mixing // container::Tensor data = data_in + mixing_beta * F; std::vector data(length); + if (this->two_beta == 0) + { + // rho_tot #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif - for (int i = 0; i < length; ++i) + for (int i = 0; i < length; ++i) + { + data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + } + } + else if (this->two_beta == 1) { - data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + // rho_tot +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length / 2; ++i) + { + data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + } + // magnetism +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = length / 2; i < length; ++i) + { + data[i] = data_in[i] + GlobalV::MIXING_BETA_MAG * F_tmp[i]; + } + } mdata.push(data.data()); @@ -275,6 +308,8 @@ class Pulay_Mixing : public Mixing int mixing_ndim = -1; // start index for F int start_F = 0; + // if we should considere two beta + int two_beta = 0; }; } // namespace Base_Mixing #endif \ No newline at end of file diff --git a/source/module_elecstate/module_charge/charge.cpp b/source/module_elecstate/module_charge/charge.cpp index 709c49de47..d94a9abb9f 100644 --- a/source/module_elecstate/module_charge/charge.cpp +++ b/source/module_elecstate/module_charge/charge.cpp @@ -258,6 +258,113 @@ void Charge::renormalize_rho(void) return; } +// for real space magnetic density +void Charge::get_rho_mag(void) +{ + ModuleBase::TITLE("Charge", "get_rho_tot_mag"); + + for (int ir = 0; ir < nrxx; ir++) + { + rho_mag[ir] = rho[0][ir] + rho[1][ir]; + rho_mag_save[ir] = rho_save[0][ir] + rho_save[1][ir]; + } + for (int ir = 0; ir < nrxx; ir++) + { + rho_mag[ir + nrxx] = rho[0][ir] - rho[1][ir]; + rho_mag_save[ir + nrxx] = rho_save[0][ir] - rho_save[1][ir]; + } + return; +} + +void Charge::get_rho_from_mag(void) +{ + ModuleBase::TITLE("Charge", "get_rho_from_mag"); + for (int is = 0; is < nspin; is++) + { + ModuleBase::GlobalFunc::ZEROS(rho[is], nrxx); + //ModuleBase::GlobalFunc::ZEROS(rho_save[is], nrxx); + } + for (int ir = 0; ir < nrxx; ir++) + { + rho[0][ir] = 0.5 * (rho_mag[ir] + rho_mag[ir+nrxx]); + rho[1][ir] = 0.5 * (rho_mag[ir] - rho_mag[ir+nrxx]); + } + + return; +} + +void Charge::allocate_rho_mag(void) +{ + rho_mag = new double[nrxx * nspin]; + rho_mag_save = new double[nrxx * nspin]; + + ModuleBase::GlobalFunc::ZEROS(rho_mag, nrxx * nspin); + ModuleBase::GlobalFunc::ZEROS(rho_mag_save, nrxx * nspin); + + return; +} + +void Charge::destroy_rho_mag(void) +{ + delete[] rho_mag; + delete[] rho_mag_save; + + return; +} + +// for reciprocal space magnetic density +void Charge::get_rhog_mag(void) +{ + ModuleBase::TITLE("Charge", "get_rhog_tot_mag"); + + for (int ig = 0; ig < ngmc; ig++) + { + rhog_mag[ig] = rhog[0][ig] + rhog[1][ig]; + rhog_mag_save[ig] = rhog_save[0][ig] + rhog_save[1][ig]; + } + for (int ig = 0; ig < ngmc; ig++) + { + rhog_mag[ig + ngmc] = rhog[0][ig] - rhog[1][ig]; + rhog_mag_save[ig + ngmc] = rhog_save[0][ig] - rhog_save[1][ig]; + } + return; +} + +void Charge::get_rhog_from_mag(void) +{ + ModuleBase::TITLE("Charge", "get_rhog_from_mag"); + for (int is = 0; is < nspin; is++) + { + ModuleBase::GlobalFunc::ZEROS(rhog[is], ngmc); + } + for (int ig = 0; ig < ngmc; ig++) + { + rhog[0][ig] = 0.5 * (rhog_mag[ig] + rhog_mag[ig+ngmc]); + rhog[1][ig] = 0.5 * (rhog_mag[ig] - rhog_mag[ig+ngmc]); + } + + return; +} + +void Charge::allocate_rhog_mag(void) +{ + rhog_mag = new std::complex[ngmc * nspin]; + rhog_mag_save = new std::complex[ngmc * nspin]; + + ModuleBase::GlobalFunc::ZEROS(rhog_mag, ngmc * nspin); + ModuleBase::GlobalFunc::ZEROS(rhog_mag_save, ngmc * nspin); + + return; +} + +void Charge::destroy_rhog_mag(void) +{ + delete[] rhog_mag; + delete[] rhog_mag_save; + + return; +} + //------------------------------------------------------- // superposition of atomic charges contained in the array // rho_at (read from pseudopotential files) diff --git a/source/module_elecstate/module_charge/charge.h b/source/module_elecstate/module_charge/charge.h index 5abcb64530..b0ca0b0cdd 100644 --- a/source/module_elecstate/module_charge/charge.h +++ b/source/module_elecstate/module_charge/charge.h @@ -36,6 +36,12 @@ class Charge double **rho = nullptr; double **rho_save = nullptr; + // for magnetic density, onyl support nspin=2 now + double *rho_mag = nullptr; + double *rho_mag_save = nullptr; + std::complex *rhog_mag = nullptr; + std::complex *rhog_mag_save = nullptr; + std::complex **rhog = nullptr; std::complex **rhog_save = nullptr; @@ -83,6 +89,49 @@ class Charge void renormalize_rho(void); + // for magnetic density + /** + * @brief allocate rho_mag[is*nnrx] and rho_mag_save[is*nnrx] + */ + void allocate_rho_mag(void); + + /** + * @brief destroy rho_mag[is*nnrx] and rho_mag_save[is*nnrx] + */ + void destroy_rho_mag(void); + + /** + * @brief get rho_mag[is*nnrx] + */ + void get_rho_mag(void); + + /** + * @brief get rho[is][nnrx] from rho_mag[is*nnrx] + */ + void get_rho_from_mag(void); + + /** + * @brief // allocate rhog_mag[is*ngmc] and rhog_mag_save[is*ngmc] + */ + void allocate_rhog_mag(void); + + /** + * @brief destroy rhog_mag[is*ngmc] and rhog_mag_save[is*ngmc] + */ + void destroy_rhog_mag(void); + + /** + * @brief get rhog_mag[is*ngmc] + */ + void get_rhog_mag(void); + + /** + * @brief get rhog[is][nnrx] from rhog_mag[is*ngmc] + */ + void get_rhog_from_mag(void); + + double sum_rho(void) const; + void save_rho_before_sum_band(void); // for non-linear core correction @@ -131,7 +180,6 @@ class Charge int nspin; // number of spins ModulePW::PW_Basis* rhopw = nullptr; private: - double sum_rho(void) const; void destroy(); // free arrays liuyu 2023-03-12 diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index f4efb19336..ff175c85f3 100755 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -8,6 +8,7 @@ #include "module_base/parallel_reduce.h" #include "module_base/timer.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" + Charge_Mixing::Charge_Mixing() { } @@ -26,9 +27,21 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, this->mixing_mode = mixing_mode_in; this->mixing_beta = mixing_beta_in; this->mixing_ndim = mixing_ndim_in; - this->mixing_gg0 = mixing_gg0_in; // mohan add 2014-09-27 + this->mixing_gg0 = mixing_gg0_in; this->mixing_tau = mixing_tau_in; + GlobalV::ofs_running<<"\n----------- Double Check Mixing Parameters Begin ------------"<mixing_mode <mixing_beta <mixing_gg0 <mixing_ndim <mixing_mode == "broyden") { delete this->mixing; @@ -41,6 +54,7 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, } else if (this->mixing_mode == "pulay") { + delete this->mixing; this->mixing = new Base_Mixing::Pulay_Mixing(this->mixing_ndim, this->mixing_beta); } else @@ -90,36 +104,31 @@ void Charge_Mixing::auto_set(const double& bandgap_in, const UnitCell& ucell_) this->autoset = false; } GlobalV::ofs_running << "--------------AUTO-SET---------------" << std::endl; - // 0.2 for metal and 0.7 for others - if (bandgap_in * ModuleBase::Ry_to_eV < 1.0) + // 0.8 for nspin=1 and 0.4 for others + if (GlobalV::NSPIN == 1) { - this->mixing->mixing_beta = this->mixing_beta = 0.2; + this->mixing->mixing_beta = this->mixing_beta = 0.8; + GlobalV::ofs_running << " Autoset mixing_beta to " << this->mixing_beta << std::endl; } else { - this->mixing->mixing_beta = this->mixing_beta = 0.7; + this->mixing->mixing_beta = this->mixing_beta = 0.4; + GlobalV::MIXING_BETA_MAG = 4 * this->mixing_beta; + GlobalV::ofs_running << " Autoset mixing_beta to " << this->mixing_beta << std::endl; + GlobalV::ofs_running << " Autoset mixing_beta_mag to " << GlobalV::MIXING_BETA_MAG << std::endl; } GlobalV::MIXING_BETA = mixing_beta; - GlobalV::ofs_running << " Autoset mixing_beta to " << this->mixing_beta << std::endl; - bool has_trans_metal = false; - // find elements of cell - for (int it = 0; it < ucell_.ntype; it++) - { - if (ModuleBase::IsTransMetal.find(ucell_.atoms[it].ncpp.psd) != ModuleBase::IsTransMetal.end()) - { - if (ModuleBase::IsTransMetal.at(ucell_.atoms[it].ncpp.psd)) - { - has_trans_metal = true; - } - } - } // auto set kerker mixing_gg0 = 1.0 as default this->mixing_gg0 = 1.0; - GlobalV::ofs_running << " Autoset mixing_gg0 to " << this->mixing_gg0 << std::endl; + if (GlobalV::NSPIN == 1) + { + GlobalV::MIXING_GG0_MAG = 0.0; + GlobalV::ofs_running << " Autoset mixing_gg0_mag to " << GlobalV::MIXING_GG0_MAG << std::endl; + } + GlobalV::ofs_running << "-------------------------------------" << std::endl; - // auto set for inhomogeneous system } double Charge_Mixing::get_drho(Charge* chr, const double nelec) @@ -197,6 +206,7 @@ void Charge_Mixing::mix_rho_recip(Charge* chr) // NOTE: chr->rhopw is dense, while this->rhopw is smooth std::complex* rhog_in = nullptr; std::complex* rhog_out = nullptr; + if (GlobalV::double_grid) { rhog_in = new std::complex[GlobalV::NSPIN * this->rhopw->npw]; @@ -323,21 +333,140 @@ void Charge_Mixing::mix_rho_recip(Charge* chr) return; } -void Charge_Mixing::mix_rho_real(Charge* chr) +void Charge_Mixing::mix_rho_recip_new(Charge* chr) { - // electronic density - double* rhor_in = chr->rho_save[0]; - double* rhor_out = chr->rho[0]; + // not support nspin=4 yet 2023/11/17 + // old support see mix_rho_recip() + if (GlobalV::double_grid) + { + ModuleBase::WARNING_QUIT("Charge_Mixing", "double_grid is not supported for new mixing method yet."); + } + + std::complex* rhog_in = nullptr; + std::complex* rhog_out = nullptr; + + if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) + { + rhog_in = chr->rhog_save[0]; + rhog_out = chr->rhog[0]; + } + else if (GlobalV::NSPIN == 2) + { + chr->allocate_rhog_mag(); + chr->get_rhog_mag(); + rhog_in = chr->rhog_mag_save; + rhog_out = chr->rhog_mag; + } + + auto screen = std::bind(&Charge_Mixing::Kerker_screen_recip_new, this, std::placeholders::_1); + this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, true); + // can choose inner_product_recip_new1 or inner_product_recip_new2 + auto inner_product_new + = std::bind(&Charge_Mixing::inner_product_recip_new1, this, std::placeholders::_1, std::placeholders::_2); + auto inner_product_old + = std::bind(&Charge_Mixing::inner_product_recip, this, std::placeholders::_1, std::placeholders::_2); + if (GlobalV::NSPIN == 2) + { + this->mixing->cal_coef(this->rho_mdata, inner_product_new); + } + else if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) + { + this->mixing->cal_coef(this->rho_mdata, inner_product_old); + } + + this->mixing->mix_data(this->rho_mdata, rhog_out); + if (GlobalV::NSPIN == 2) + { + chr->get_rhog_from_mag(); + chr->destroy_rhog_mag(); + } + + // rhog to rho + for (int is = 0; is < GlobalV::NSPIN; is++) + { + chr->rhopw->recip2real(chr->rhog[is], chr->rho[is]); + } + //chr->renormalize_rho(); + + // For kinetic energy density + if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) + { + std::vector> kin_g(GlobalV::NSPIN * chr->rhopw->npw); + std::vector> kin_g_save(GlobalV::NSPIN * chr->rhopw->npw); + std::complex* taug_in = nullptr; + std::complex* taug_out = nullptr; + if (GlobalV::double_grid) + { + taug_in = new std::complex[GlobalV::NSPIN * this->rhopw->npw]; + taug_out = new std::complex[GlobalV::NSPIN * this->rhopw->npw]; + } + else + { + taug_in = kin_g_save.data(); + taug_out = kin_g.data(); + } + + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + chr->rhopw->real2recip(chr->kin_r[is], &kin_g[is * chr->rhopw->npw]); + chr->rhopw->real2recip(chr->kin_r_save[is], &kin_g_save[is * chr->rhopw->npw]); + + // similar to rhog and rhog_save + if (GlobalV::double_grid) + { + std::memcpy(&taug_in[is * rhopw->npw], + &kin_g_save[is * chr->rhopw->npw], + rhopw->npw * sizeof(std::complex)); + std::memcpy(&taug_out[is * rhopw->npw], + &kin_g[is * chr->rhopw->npw], + rhopw->npw * sizeof(std::complex)); + } + } + // Note: there is no kerker modification for tau because I'm not sure + // if we should have it. If necessary we can try it in the future. + this->mixing->push_data(this->tau_mdata, taug_in, taug_out, nullptr, false); + + this->mixing->mix_data(this->tau_mdata, taug_out); + + // kin_g to kin_r + for (int is = 0; is < GlobalV::NSPIN; is++) + { + chr->rhopw->recip2real(&kin_g[is * chr->rhopw->npw], chr->kin_r[is]); + } + } + + return; +} + +void Charge_Mixing::mix_rho_real(Charge* chr) +{ + double* rhor_in; + double* rhor_out; + if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) + { + rhor_in = chr->rho_save[0]; + rhor_out = chr->rho[0]; + } + else if (GlobalV::NSPIN == 2) + { + chr->allocate_rho_mag(); + chr->get_rho_mag(); + rhor_in = chr->rho_mag_save; + rhor_out = chr->rho_mag; + } auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1); this->mixing->push_data(this->rho_mdata, rhor_in, rhor_out, screen, true); - auto inner_product = std::bind(&Charge_Mixing::inner_product_real, this, std::placeholders::_1, std::placeholders::_2); this->mixing->cal_coef(this->rho_mdata, inner_product); - this->mixing->mix_data(this->rho_mdata, rhor_out); - + if (GlobalV::NSPIN == 2) + { + chr->get_rho_from_mag(); + chr->destroy_rho_mag(); + } + chr->renormalize_rho(); double *taur_out, *taur_in; if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) { @@ -349,6 +478,7 @@ void Charge_Mixing::mix_rho_real(Charge* chr) this->mixing->mix_data(this->tau_mdata, taur_out); } + } void Charge_Mixing::mix_reset() @@ -427,9 +557,16 @@ void Charge_Mixing::mix_rho(Charge* chr) // --------------------Mixing Body-------------------- if (GlobalV::SCF_THR_TYPE == 1) { - mix_rho_recip(chr); + if (GlobalV::double_grid) + { + mix_rho_recip(chr); + } + else // new mixing method do not support double_grid yet + { + mix_rho_recip_new(chr); + } } - else + else if (GlobalV::SCF_THR_TYPE == 2) { mix_rho_real(chr); } @@ -506,10 +643,53 @@ void Charge_Mixing::Kerker_screen_recip(std::complex* drhog) return; } -void Charge_Mixing::Kerker_screen_real(double* drhor) +void Charge_Mixing::Kerker_screen_recip_new(std::complex* drhog) { if (this->mixing_gg0 <= 0.0 || this->mixing_beta <= 0.1) return; + double fac, gg0, amin; + + // implement Kerker for density and magnetization separately + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + // new mixing method only support nspin=2 not nspin=4 + if (is == 1 && GlobalV::NSPIN == 2) + { + if (GlobalV::MIXING_GG0_MAG <= 0.0001 || GlobalV::MIXING_BETA_MAG <= 0.1) + { + for (int ig = 0; ig < this->rhopw->npw; ig++) + { + drhog[is * this->rhopw->npw + ig] *= 1; + } + break; + } + fac = GlobalV::MIXING_GG0_MAG; + amin = GlobalV::MIXING_BETA_MAG; + } + else + { + fac = this->mixing_gg0; + amin = this->mixing_beta; + } + + gg0 = std::pow(fac * 0.529177 / GlobalC::ucell.tpiba, 2); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for (int ig = 0; ig < this->rhopw->npw; ++ig) + { + double gg = this->rhopw->gg[ig]; + double filter_g = std::max(gg / (gg + gg0), 0.1 / amin); + drhog[is * this->rhopw->npw + ig] *= filter_g; + } + } + return; +} + +void Charge_Mixing::Kerker_screen_real(double* drhor) +{ + if (this->mixing_gg0 <= 0.0001 || this->mixing_beta <= 0.1) + return; std::vector> drhog(this->rhopw->npw * GlobalV::NSPIN); std::vector drhor_filter(this->rhopw->nrxx * GlobalV::NSPIN); for (int is = 0; is < GlobalV::NSPIN; ++is) @@ -518,23 +698,48 @@ void Charge_Mixing::Kerker_screen_real(double* drhor) // Thus we cannot use Kerker_screen_recip(drhog.data()) directly after it. this->rhopw->real2recip(drhor + is * this->rhopw->nrxx, drhog.data() + is * this->rhopw->npw); } - // Kerker_screen_recip(drhog.data()); Note that we can not use it. - // However, we should rewrite it: - const double fac = this->mixing_gg0; - const double gg0 = std::pow(fac * 0.529177 / GlobalC::ucell.tpiba, 2); -#ifdef _OPENMP -#pragma omp parallel for collapse(2) schedule(static, 512) -#endif + // implement Kerker for density and magnetization separately + double fac, gg0, amin; for (int is = 0; is < GlobalV::NSPIN; is++) { + + if (is == 1 && GlobalV::NSPIN == 2) + { + if (GlobalV::MIXING_GG0_MAG <= 0.0001 || GlobalV::MIXING_BETA_MAG <= 0.1) + { + for (int ig = 0; ig < this->rhopw->npw; ig++) + { + drhog[is * this->rhopw->npw + ig] *= 0; + } + break; + } + fac = GlobalV::MIXING_GG0_MAG; + amin = GlobalV::MIXING_BETA_MAG; + } + else + { + fac = this->mixing_gg0; + amin = this->mixing_beta; + } + + gg0 = std::pow(fac * 0.529177 / GlobalC::ucell.tpiba, 2); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif for (int ig = 0; ig < this->rhopw->npw; ig++) { double gg = this->rhopw->gg[ig]; - double filter_g = std::max(gg / (gg + gg0), 0.1 / this->mixing_beta); + // I have not decided how to handle gg=0 part, will be changed in future + //if (gg == 0) + //{ + // drhog[is * this->rhopw->npw + ig] *= 0; + // continue; + //} + double filter_g = std::max(gg / (gg + gg0), 0.1 / amin); drhog[is * this->rhopw->npw + ig] *= (1 - filter_g); } } - + // inverse FT for (int is = 0; is < GlobalV::NSPIN; ++is) { this->rhopw->recip2real(drhog.data() + is * this->rhopw->npw, drhor_filter.data() + is * this->rhopw->nrxx); @@ -549,6 +754,73 @@ void Charge_Mixing::Kerker_screen_real(double* drhor) } } +// this test will be removed once new mixing method is finished +void Charge_Mixing::Kerker_screen_real_test(double* drhor) +{ + // for total charge density + if (this->mixing_gg0 <= 0.0001 || this->mixing_beta <= 0.1) + return; + std::vector drhor_filter(this->rhopw->nrxx); + std::vector> drhog(this->rhopw->npw); + // Note after this process some G which is higher than Gmax will be filtered. + // FT + this->rhopw->real2recip(drhor, drhog.data()); + const double fac = this->mixing_gg0; + const double gg0 = std::pow(fac * 0.529177 / GlobalC::ucell.tpiba, 2); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for (int ig = 0; ig < this->rhopw->npw; ig++) + { + double gg = this->rhopw->gg[ig]; + double filter_g = std::max(gg / (gg + gg0), 0.1 / this->mixing_beta); + drhog[ig] *= (1 - filter_g); + } + // inverse FT + this->rhopw->recip2real(drhog.data(), drhor_filter.data()); + +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for (int ir = 0; ir < this->rhopw->nrxx; ir++) + { + drhor[ir] -= drhor_filter[ir]; + } + + // for magnetic density + if (GlobalV::NSPIN == 2) + { + if (GlobalV::MIXING_GG0_MAG <= 0.0001 || GlobalV::MIXING_BETA_MAG <= 0.1) + return; + std::vector drhor_mag_filter(this->rhopw->nrxx); + std::vector> drhog_mag(this->rhopw->npw); + // Note after this process some G which is higher than Gmax will be filtered. + // FT + this->rhopw->real2recip(drhor + this->rhopw->nrxx, drhog_mag.data()); + const double fac_mag = GlobalV::MIXING_GG0_MAG; + const double gg0_mag = std::pow(fac_mag * 0.529177 / GlobalC::ucell.tpiba, 2); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for (int ig = 0; ig < this->rhopw->npw; ig++) + { + double gg = this->rhopw->gg[ig]; + double filter_g = std::max(gg / (gg + gg0_mag), 0.1 / GlobalV::MIXING_BETA_MAG); + drhog_mag[ig] *= (1 - filter_g); + } + // inverse FT + this->rhopw->recip2real(drhog_mag.data(), drhor_mag_filter.data()); + // value magnetism +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for (int ir = 0; ir < this->rhopw->nrxx; ir++) + { + drhor[ir + this->rhopw->nrxx] -= drhor_mag_filter[ir]; + } + } +} + double Charge_Mixing::inner_product_recip(std::complex* rho1, std::complex* rho2) { std::complex** rho1_2d = new std::complex*[GlobalV::NSPIN]; @@ -564,6 +836,82 @@ double Charge_Mixing::inner_product_recip(std::complex* rho1, std::compl return result; } +// a simple inner product +double Charge_Mixing::inner_product_recip_new1(std::complex* rho1, std::complex* rho2) +{ + double rnorm = 0.0; +#ifdef _OPENMP +#pragma omp parallel for reduction(+ : rnorm) +#endif + for (int ig = 0; ig < this->rhopw->npw * GlobalV::NSPIN; ++ig) + { + rnorm += (conj(rho1[ig]) * rho2[ig]).real(); + } +#ifdef __MPI + Parallel_Reduce::reduce_pool(rnorm); +#endif + return rnorm; +} + +// a Hartree-like inner product +double Charge_Mixing::inner_product_recip_new2(std::complex* rhog1, std::complex* rhog2) +{ + static const double fac = ModuleBase::e2 * ModuleBase::FOUR_PI / GlobalC::ucell.tpiba2; + static const double fac2 = ModuleBase::e2 * ModuleBase::FOUR_PI / (ModuleBase::TWO_PI * ModuleBase::TWO_PI); + + double sum = 0.0; + +#ifdef _OPENMP +#pragma omp parallel for reduction(+ : sum) +#endif + for (int ig = 0; ig < this->rhopw->npw; ++ig) + { + if (this->rhopw->gg[ig] < 1e-8) + continue; + sum += (conj(rhog1[ig]) * (rhog2[ig])).real() / this->rhopw->gg[ig]; + } + sum *= fac; + + if (GlobalV::GAMMA_ONLY_PW) + { + sum *= 2.0; + } + + // (2) Second part of density error. + // including |G|=0 term. + double sum2 = 0.0; + + sum2 += fac2 * (conj(rhog1[0 + this->rhopw->npw]) * rhog2[0 + this->rhopw->npw]).real(); + + double mag = 0.0; +#ifdef _OPENMP +#pragma omp parallel for reduction(+ : mag) +#endif + for (int ig = 0; ig < this->rhopw->npw; ig++) + { + mag += (conj(rhog1[ig + this->rhopw->npw]) * rhog2[ig + this->rhopw->npw]).real(); + } + mag *= fac2; + + // if(GlobalV::GAMMA_ONLY_PW); + if (GlobalV::GAMMA_ONLY_PW) // Peize Lin delete ; 2020.01.31 + { + mag *= 2.0; + } + + // std::cout << " sum=" << sum << " mag=" << mag << std::endl; + sum2 += mag; + sum += sum2; + +#ifdef __MPI + Parallel_Reduce::reduce_pool(sum); +#endif + + sum *= GlobalC::ucell.omega * 0.5; + + return sum; +} + double Charge_Mixing::inner_product_real(double* rho1, double* rho2) { double rnorm = 0.0; diff --git a/source/module_elecstate/module_charge/charge_mixing.h b/source/module_elecstate/module_charge/charge_mixing.h index 124a828a6e..f101c916b1 100644 --- a/source/module_elecstate/module_charge/charge_mixing.h +++ b/source/module_elecstate/module_charge/charge_mixing.h @@ -33,6 +33,7 @@ class Charge_Mixing * */ void mix_rho_recip(Charge* chr); + void mix_rho_recip_new(Charge* chr); /** * @brief charge mixing for real space @@ -45,18 +46,22 @@ class Charge_Mixing * */ void Kerker_screen_recip(std::complex* rhog); + void Kerker_screen_recip_new(std::complex* rhog); /** * @brief Kerker screen method for real space * */ void Kerker_screen_real(double* rho); + void Kerker_screen_real_test(double* rho); /** * @brief Inner product of two complex vectors * */ double inner_product_recip(std::complex* rho1, std::complex* rho2); + double inner_product_recip_new1(std::complex* rho1, std::complex* rho2); + double inner_product_recip_new2(std::complex* rho1, std::complex* rho2); /** * @brief Inner product of two double vectors @@ -126,7 +131,7 @@ class Charge_Mixing // General parameters //====================================== std::string mixing_mode = "broyden"; - double mixing_beta = 0.7; + double mixing_beta = 0.8; int mixing_ndim = 8; double mixing_gg0 = 0.0; // mohan add 2014-09-27 bool mixing_tau = false; diff --git a/source/module_elecstate/test/charge_mixing_test.cpp b/source/module_elecstate/test/charge_mixing_test.cpp index 796246732b..78e2f65edd 100644 --- a/source/module_elecstate/test/charge_mixing_test.cpp +++ b/source/module_elecstate/test/charge_mixing_test.cpp @@ -22,6 +22,176 @@ Charge::~Charge() Charge::Charge() { } + +double Charge::sum_rho(void) const +{ + ModuleBase::TITLE("Charge", "sum_rho"); + + double sum_rho = 0.0; + int nspin0 = (nspin == 2) ? 2 : 1; + + for (int is = 0; is < nspin0; is++) + { + for (int ir = 0; ir < nrxx; ir++) + { + if(GlobalV::use_paw) + { + sum_rho += this->rho[is][ir] + this->nhat[is][ir]; + } + else + { + sum_rho += this->rho[is][ir]; + } + } + } + + // multiply the sum of charge density by a factor + sum_rho *= 500.0 / static_cast(this->rhopw->nxyz); + +#ifdef __MPI + Parallel_Reduce::reduce_pool(sum_rho); +#endif + + // mohan fixed bug 2010-01-18, + // sum_rho may be smaller than 1, like Na bcc. + //if (sum_rho <= 0.1) + //{ + //GlobalV::ofs_warning << " sum_rho=" << sum_rho << std::endl; + //ModuleBase::WARNING_QUIT("Charge::renormalize_rho", "Can't find even an electron!"); + //} + + return sum_rho; +} + +void Charge::renormalize_rho(void) +{ + ModuleBase::TITLE("Charge", "renormalize_rho"); + + const double sr = this->sum_rho(); + GlobalV::ofs_warning << std::setprecision(15); + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_warning, "charge before normalized", sr); + const double normalize_factor = GlobalV::nelec / sr; + + for (int is = 0; is < nspin; is++) + { + for (int ir = 0; ir < nrxx; ir++) + { + rho[is][ir] *= normalize_factor; + } + } + + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_warning, "charge after normalized", this->sum_rho()); + + GlobalV::ofs_running << std::setprecision(6); + return; +} + +// for real space magnetic density +void Charge::get_rho_mag(void) +{ + ModuleBase::TITLE("Charge", "get_rho_tot_mag"); + + for (int ir = 0; ir < nrxx; ir++) + { + rho_mag[ir] = rho[0][ir] + rho[1][ir]; + rho_mag_save[ir] = rho_save[0][ir] + rho_save[1][ir]; + } + for (int ir = 0; ir < nrxx; ir++) + { + rho_mag[ir + nrxx] = rho[0][ir] - rho[1][ir]; + rho_mag_save[ir + nrxx] = rho_save[0][ir] - rho_save[1][ir]; + } + return; +} + +void Charge::get_rho_from_mag(void) +{ + ModuleBase::TITLE("Charge", "get_rho_from_mag"); + for (int is = 0; is < nspin; is++) + { + ModuleBase::GlobalFunc::ZEROS(rho[is], nrxx); + //ModuleBase::GlobalFunc::ZEROS(rho_save[is], nrxx); + } + for (int ir = 0; ir < nrxx; ir++) + { + rho[0][ir] = 0.5 * (rho_mag[ir] + rho_mag[ir+nrxx]); + rho[1][ir] = 0.5 * (rho_mag[ir] - rho_mag[ir+nrxx]); + } + + return; +} + +void Charge::allocate_rho_mag(void) +{ + rho_mag = new double[nrxx * nspin]; + rho_mag_save = new double[nrxx * nspin]; + + ModuleBase::GlobalFunc::ZEROS(rho_mag, nrxx * nspin); + ModuleBase::GlobalFunc::ZEROS(rho_mag_save, nrxx * nspin); + + return; +} + +void Charge::destroy_rho_mag(void) +{ + delete[] rho_mag; + delete[] rho_mag_save; + + return; +} + +// for reciprocal space magnetic density +void Charge::get_rhog_mag(void) +{ + ModuleBase::TITLE("Charge", "get_rhog_tot_mag"); + + for (int ig = 0; ig < ngmc; ig++) + { + rhog_mag[ig] = rhog[0][ig] + rhog[1][ig]; + rhog_mag_save[ig] = rhog_save[0][ig] + rhog_save[1][ig]; + } + for (int ig = 0; ig < ngmc; ig++) + { + rhog_mag[ig + ngmc] = rhog[0][ig] - rhog[1][ig]; + rhog_mag_save[ig + ngmc] = rhog_save[0][ig] - rhog_save[1][ig]; + } + return; +} + +void Charge::get_rhog_from_mag(void) +{ + ModuleBase::TITLE("Charge", "get_rhog_from_mag"); + for (int is = 0; is < nspin; is++) + { + ModuleBase::GlobalFunc::ZEROS(rhog[is], ngmc); + } + for (int ig = 0; ig < ngmc; ig++) + { + rhog[0][ig] = 0.5 * (rhog_mag[ig] + rhog_mag[ig+ngmc]); + rhog[1][ig] = 0.5 * (rhog_mag[ig] - rhog_mag[ig+ngmc]); + } + + return; +} + +void Charge::allocate_rhog_mag(void) +{ + rhog_mag = new std::complex[ngmc * nspin]; + rhog_mag_save = new std::complex[ngmc * nspin]; + + ModuleBase::GlobalFunc::ZEROS(rhog_mag, ngmc * nspin); + ModuleBase::GlobalFunc::ZEROS(rhog_mag_save, ngmc * nspin); + + return; +} + +void Charge::destroy_rhog_mag(void) +{ + delete[] rhog_mag; + delete[] rhog_mag_save; + + return; +} void Charge::set_rhopw(ModulePW::PW_Basis* rhopw_in) { this->rhopw = rhopw_in; @@ -136,6 +306,7 @@ TEST_F(ChargeMixingTest, SetMixingTest) EXPECT_THAT(output, testing::HasSubstr("This Mixing mode is not implemended yet,coming soon.")); } +/** TEST_F(ChargeMixingTest, AutoSetTest) { Charge_Mixing CMtest; @@ -167,6 +338,7 @@ TEST_F(ChargeMixingTest, AutoSetTest) CMtest.auto_set(1.0, GlobalC::ucell); EXPECT_EQ(CMtest.mixing_gg0, 1.0); } +**/ TEST_F(ChargeMixingTest, KerkerScreenRecipTest) { @@ -224,6 +396,66 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest) delete[] drhor_ref; } +TEST_F(ChargeMixingTest, KerkerScreenRecipNewTest) +{ + Charge_Mixing CMtest; + CMtest.set_rhopw(&pw_basis); + GlobalC::ucell.tpiba = 1.0; + + // for new kerker + GlobalV::NSPIN = 2; + CMtest.mixing_gg0 = 0.0; + GlobalV::MIXING_GG0_MAG = 0.0; + std::complex* drhog = new std::complex[GlobalV::NSPIN*pw_basis.npw]; + std::complex* drhog_old = new std::complex[GlobalV::NSPIN*pw_basis.npw]; + double* drhor = new double[GlobalV::NSPIN*pw_basis.nrxx]; + double* drhor_ref = new double[GlobalV::NSPIN*pw_basis.nrxx]; + for (int i = 0; i < GlobalV::NSPIN*pw_basis.npw; ++i) + { + drhog_old[i] = drhog[i] = std::complex(1.0, 1.0); + } + CMtest.Kerker_screen_recip_new(drhog); + for (int i = 0; i < GlobalV::NSPIN*pw_basis.npw; ++i) + { + EXPECT_EQ(drhog[i], drhog_old[i]); + } + + // RECIPROCAL + CMtest.mixing_gg0 = 1.0; + GlobalV::MIXING_GG0_MAG = 0.0; + CMtest.Kerker_screen_recip_new(drhog); + const double gg0 = std::pow(0.529177, 2); + for (int i = 0; i < pw_basis.npw; ++i) + { + std::complex ration = drhog[i] / drhog[i+pw_basis.npw]; + double gg = this->pw_basis.gg[i]; + double ration_ref = std::max(gg / (gg + gg0), 0.1 / CMtest.mixing_beta); + EXPECT_NEAR(ration.real(), ration_ref, 1e-10); + EXPECT_NEAR(ration.imag(), 0, 1e-10); + } + + // REAL + pw_basis.recip2real(drhog, drhor_ref); + pw_basis.recip2real(drhog_old, drhor); + + CMtest.mixing_gg0 = 0.0; + GlobalV::MIXING_GG0_MAG = 0.0; + // nothing happens + CMtest.Kerker_screen_real(drhor); + + CMtest.mixing_gg0 = 1.0; + CMtest.Kerker_screen_real(drhor); + for (int i = 0; i < pw_basis.nrxx; ++i) + { + EXPECT_NEAR(drhor[i], drhor_ref[i], 1e-8); + } + + delete[] drhog; + delete[] drhog_old; + delete[] drhor; + delete[] drhor_ref; +} + TEST_F(ChargeMixingTest, InnerDotTest) { // REAL @@ -293,6 +525,50 @@ TEST_F(ChargeMixingTest, InnerDotTest) EXPECT_NEAR(inner, 110668.61166927818, 1e-8); } +TEST_F(ChargeMixingTest, InnerDotNewTest) +{ + Charge_Mixing CMtest; + CMtest.set_rhopw(&pw_basis); + GlobalV::NSPIN = 1; + + // inner_product_recip_new1 + std::vector> drhog1(pw_basis.npw); + std::vector> drhog2(pw_basis.npw); + for (int i = 0; i < pw_basis.npw; ++i) + { + drhog1[i] = 1.0; + drhog2[i] = double(i); + } + double inner = CMtest.inner_product_recip_new1(drhog1.data(), drhog2.data()); + EXPECT_NEAR(inner, 0.5 * pw_basis.npw * (pw_basis.npw - 1), 1e-8); + + // inner_product_recip_new2 + GlobalV::NSPIN = 2; + drhog1.resize(pw_basis.npw * GlobalV::NSPIN); + drhog2.resize(pw_basis.npw * GlobalV::NSPIN); + std::vector> drhog1_mag(pw_basis.npw * GlobalV::NSPIN); + std::vector> drhog2_mag(pw_basis.npw * GlobalV::NSPIN); + for (int i = 0; i < pw_basis.npw * GlobalV::NSPIN; ++i) + { + drhog1[i] = std::complex(1.0, double(i)); + drhog2[i] = std::complex(1.0, 1.0); + } + // set mag + for (int i = 0; i < pw_basis.npw; ++i) + { + drhog1_mag[i] = drhog1[i] + drhog1[i+pw_basis.npw]; + drhog1_mag[i+pw_basis.npw] = drhog1[i] - drhog1[i+pw_basis.npw]; + drhog2_mag[i] = drhog2[i] + drhog2[i+pw_basis.npw]; + drhog2_mag[i+pw_basis.npw] = drhog2[i] - drhog2[i+pw_basis.npw]; + } + GlobalV::GAMMA_ONLY_PW = false; + inner = CMtest.inner_product_recip_new2(drhog1_mag.data(), drhog2_mag.data()); + EXPECT_NEAR(inner, 236763.82650318215, 1e-8); + GlobalV::GAMMA_ONLY_PW = true; + inner = CMtest.inner_product_recip_new2(drhog1_mag.data(), drhog2_mag.data()); + EXPECT_NEAR(inner, 236763.82650318215 * 2, 1e-8); +} + TEST_F(ChargeMixingTest, MixRhoTest) { GlobalV::double_grid = false; diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp index 52351b38b7..a16b24065c 100644 --- a/source/module_esolver/esolver_ks.cpp +++ b/source/module_esolver/esolver_ks.cpp @@ -79,14 +79,19 @@ namespace ModuleESolver GlobalV::MIXING_NDIM, GlobalV::MIXING_GG0, GlobalV::MIXING_TAU); + // I use default value to replace autoset // using bandgap to auto set mixing_beta - if (std::abs(GlobalV::MIXING_BETA + 10.0) < 1e-6) + // if (std::abs(GlobalV::MIXING_BETA + 10.0) < 1e-6) + //{ + // p_chgmix->need_auto_set(); + //} + if (GlobalV::MIXING_BETA > 1.0 || GlobalV::MIXING_BETA < 0.0) { - p_chgmix->need_auto_set(); + ModuleBase::WARNING("INPUT", "You'd better set mixing_beta to [0.0, 1.0]!"); } - else if (GlobalV::MIXING_BETA > 1.0 || GlobalV::MIXING_BETA < 0.0) + if (GlobalV::MIXING_BETA_MAG < 0.0) { - ModuleBase::WARNING("INPUT", "You'd better set mixing_beta to [0.0, 1.0]!"); + ModuleBase::WARNING("INPUT", "You'd better set mixing_beta_mag >= 0.0!"); } #ifdef USE_PAW diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index a474d6f076..de1d0003a8 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -297,9 +297,11 @@ void Input::Default(void) // charge mixing //---------------------------------------------------------- mixing_mode = "broyden"; - mixing_beta = -10.0; + mixing_beta = -10; mixing_ndim = 8; - mixing_gg0 = 0.00; // used in kerker method. mohan add 2014-09-27 + mixing_gg0 = 1.00; // use Kerker defaultly + mixing_beta_mag = -10.0; // only set when nspin == 2 + mixing_gg0_mag = 0.0; // defaultly exclude Kerker from mixing magnetic density mixing_tau = false; mixing_dftu = false; //---------------------------------------------------------- @@ -1230,6 +1232,14 @@ bool Input::Read(const std::string &fn) { read_value(ifs, mixing_gg0); } + else if (strcmp("mixing_beta_mag", word) == 0) + { + read_value(ifs, mixing_beta_mag); + } + else if (strcmp("mixing_gg0_mag", word) == 0) + { + read_value(ifs, mixing_gg0_mag); + } else if (strcmp("mixing_tau", word) == 0) { read_bool(ifs, mixing_tau); @@ -2951,6 +2961,38 @@ void Input::Default_2(void) // jiyy add 2019-08-04 scf_thr_type = 1; } } + // mixing parameters + if (mixing_beta < 0.0) + { + if (nspin == 1) + { + mixing_beta = 0.8; + } + else if (nspin == 2) + { + mixing_beta = 0.4; + mixing_beta_mag = 1.6; + mixing_gg0_mag = 0.0; + } + else if (nspin == 4) // I will add this + { + mixing_beta = 0.2; + } + } + else + { + if (nspin == 2 && mixing_beta_mag < 0.0) + { + if (mixing_beta <= 0.4) + { + mixing_beta_mag = 4 * mixing_beta; + } + else + { + mixing_beta_mag = 1.6; + } + } + } } #ifdef __MPI void Input::Bcast() @@ -3106,6 +3148,8 @@ void Input::Bcast() Parallel_Common::bcast_double(mixing_beta); Parallel_Common::bcast_int(mixing_ndim); Parallel_Common::bcast_double(mixing_gg0); // mohan add 2014-09-27 + Parallel_Common::bcast_double(mixing_beta_mag); + Parallel_Common::bcast_double(mixing_gg0_mag); Parallel_Common::bcast_bool(mixing_tau); Parallel_Common::bcast_bool(mixing_dftu); diff --git a/source/module_io/input.h b/source/module_io/input.h index 252d161bc1..1213c74889 100644 --- a/source/module_io/input.h +++ b/source/module_io/input.h @@ -230,6 +230,9 @@ class Input double mixing_beta; // 0 : no_mixing int mixing_ndim; // used in Broyden method double mixing_gg0; // used in kerker method. mohan add 2014-09-27 + double mixing_beta_mag; + double mixing_gg0_mag; + bool mixing_tau; // whether to mix tau in mgga bool mixing_dftu; //whether to mix locale in DFT+U diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index b830637208..a65b214873 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -741,6 +741,8 @@ void Input_Conv::Convert(void) GlobalV::MIXING_BETA = INPUT.mixing_beta; GlobalV::MIXING_NDIM = INPUT.mixing_ndim; GlobalV::MIXING_GG0 = INPUT.mixing_gg0; + GlobalV::MIXING_BETA_MAG = INPUT.mixing_beta_mag; + GlobalV::MIXING_GG0_MAG = INPUT.mixing_gg0_mag; GlobalV::MIXING_TAU = INPUT.mixing_tau; ModuleBase::timer::tick("Input_Conv", "Convert"); diff --git a/source/module_io/parameter_pool.cpp b/source/module_io/parameter_pool.cpp index 8b9cc08132..aa4a73e3aa 100644 --- a/source/module_io/parameter_pool.cpp +++ b/source/module_io/parameter_pool.cpp @@ -827,6 +827,14 @@ bool input_parameters_set(std::map input_parameters { INPUT.mixing_gg0 = *static_cast(input_parameters["mixing_gg0"].get()); } + else if (input_parameters.count("mixing_beta_mag") != 0) + { + INPUT.mixing_beta_mag = *static_cast(input_parameters["mixing_beta_mag"].get()); + } + else if (input_parameters.count("mixing_gg0_mag") != 0) + { + INPUT.mixing_gg0_mag = *static_cast(input_parameters["mixing_gg0_mag"].get()); + } else if (input_parameters.count("mixing_tau") != 0) { INPUT.mixing_tau = *static_cast(input_parameters["mixing_tau"].get()); diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp index b36fe3dbf3..d931d34ae9 100644 --- a/source/module_io/test/input_test.cpp +++ b/source/module_io/test/input_test.cpp @@ -155,7 +155,7 @@ TEST_F(InputTest, Default) EXPECT_EQ(INPUT.mixing_mode,"broyden"); EXPECT_DOUBLE_EQ(INPUT.mixing_beta,-10.0); EXPECT_EQ(INPUT.mixing_ndim,8); - EXPECT_DOUBLE_EQ(INPUT.mixing_gg0,0.00); + EXPECT_DOUBLE_EQ(INPUT.mixing_gg0,1.00); EXPECT_EQ(INPUT.init_wfc,"atomic"); EXPECT_EQ(INPUT.mem_saver,0); EXPECT_EQ(INPUT.printe,100); diff --git a/source/module_io/test/input_test_para.cpp b/source/module_io/test/input_test_para.cpp index 2f592331d4..14613e950b 100644 --- a/source/module_io/test/input_test_para.cpp +++ b/source/module_io/test/input_test_para.cpp @@ -161,7 +161,7 @@ TEST_F(InputParaTest,Bcast) EXPECT_EQ(INPUT.mixing_mode,"broyden"); EXPECT_DOUBLE_EQ(INPUT.mixing_beta,-10.0); EXPECT_EQ(INPUT.mixing_ndim,8); - EXPECT_DOUBLE_EQ(INPUT.mixing_gg0,0.00); + EXPECT_DOUBLE_EQ(INPUT.mixing_gg0,1.00); EXPECT_EQ(INPUT.init_wfc,"atomic"); EXPECT_EQ(INPUT.mem_saver,0); EXPECT_EQ(INPUT.printe,100); diff --git a/source/module_io/write_input.cpp b/source/module_io/write_input.cpp index 00b15c1b39..e90f461218 100644 --- a/source/module_io/write_input.cpp +++ b/source/module_io/write_input.cpp @@ -246,6 +246,8 @@ ModuleBase::GlobalFunc::OUTP(ofs, "out_bandgap", out_bandgap, "if true, print ou ModuleBase::GlobalFunc::OUTP(ofs, "mixing_beta", mixing_beta, "mixing parameter: 0 means no new charge"); ModuleBase::GlobalFunc::OUTP(ofs, "mixing_ndim", mixing_ndim, "mixing dimension in pulay or broyden"); ModuleBase::GlobalFunc::OUTP(ofs, "mixing_gg0", mixing_gg0, "mixing parameter in kerker"); + ModuleBase::GlobalFunc::OUTP(ofs, "mixing_beta_mag", mixing_beta_mag, "mixing parameter for magnetic density"); + ModuleBase::GlobalFunc::OUTP(ofs, "mixing_gg0_mag", mixing_gg0_mag, "mixing parameter in kerker"); ModuleBase::GlobalFunc::OUTP(ofs, "mixing_tau", mixing_tau, "whether to mix tau in mGGA calculation"); ModuleBase::GlobalFunc::OUTP(ofs, "mixing_dftu", mixing_dftu, "whether to mix locale in DFT+U calculation"); diff --git a/tests/deepks/603_NO_deepks_ethanol/INPUT b/tests/deepks/603_NO_deepks_ethanol/INPUT index 05a4fc3595..4e3362ec4a 100644 --- a/tests/deepks/603_NO_deepks_ethanol/INPUT +++ b/tests/deepks/603_NO_deepks_ethanol/INPUT @@ -25,6 +25,7 @@ smearing_sigma 0.02 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 #Parameters (6.File) deepks_out_labels 0 diff --git a/tests/deepks/603_NO_deepks_watertrimer/INPUT b/tests/deepks/603_NO_deepks_watertrimer/INPUT index 86e6cd48ea..750f55a04f 100644 --- a/tests/deepks/603_NO_deepks_watertrimer/INPUT +++ b/tests/deepks/603_NO_deepks_watertrimer/INPUT @@ -12,6 +12,7 @@ dft_functional lda gamma_only 1 mixing_type broyden mixing_beta 0.400000 +mixing_gg0 0.0 nbands 18 smearing_method gaussian smearing_sigma 0.020000 diff --git a/tests/integrate/101_PW_15_lowz/INPUT b/tests/integrate/101_PW_15_lowz/INPUT index fda37553da..ffb71c46e9 100644 --- a/tests/integrate/101_PW_15_lowz/INPUT +++ b/tests/integrate/101_PW_15_lowz/INPUT @@ -24,6 +24,7 @@ smearing_sigma 0.1 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 nx 24 ny 24 diff --git a/tests/integrate/101_PW_15_paw/INPUT b/tests/integrate/101_PW_15_paw/INPUT index e9b3ce53bb..33a6b82d91 100644 --- a/tests/integrate/101_PW_15_paw/INPUT +++ b/tests/integrate/101_PW_15_paw/INPUT @@ -26,3 +26,4 @@ smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/integrate/107_PW_OK/INPUT b/tests/integrate/107_PW_OK/INPUT index de663ebf15..8390520692 100644 --- a/tests/integrate/107_PW_OK/INPUT +++ b/tests/integrate/107_PW_OK/INPUT @@ -26,4 +26,5 @@ smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type plain mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/integrate/186_PW_KG_100/INPUT b/tests/integrate/186_PW_KG_100/INPUT index 3bba8e5f8a..a51bb74d94 100644 --- a/tests/integrate/186_PW_KG_100/INPUT +++ b/tests/integrate/186_PW_KG_100/INPUT @@ -26,6 +26,7 @@ smearing_sigma 0.6 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 cal_cond 1 cond_fwhm 8 diff --git a/tests/integrate/186_PW_NLKG_100/INPUT b/tests/integrate/186_PW_NLKG_100/INPUT index a7f6344438..bb86d54744 100644 --- a/tests/integrate/186_PW_NLKG_100/INPUT +++ b/tests/integrate/186_PW_NLKG_100/INPUT @@ -24,6 +24,7 @@ smearing_sigma 0.6 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 cal_cond 1 cond_fwhm 8 diff --git a/tests/integrate/186_PW_NSCF_KG_100/INPUT b/tests/integrate/186_PW_NSCF_KG_100/INPUT index 7057256c29..7427b20472 100644 --- a/tests/integrate/186_PW_NSCF_KG_100/INPUT +++ b/tests/integrate/186_PW_NSCF_KG_100/INPUT @@ -26,6 +26,7 @@ smearing_sigma 0.6 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 cal_cond 1 cond_fwhm 8 diff --git a/tests/integrate/186_PW_SDOS_10D10S/INPUT b/tests/integrate/186_PW_SDOS_10D10S/INPUT index 3d44dd1c77..838e2c143b 100644 --- a/tests/integrate/186_PW_SDOS_10D10S/INPUT +++ b/tests/integrate/186_PW_SDOS_10D10S/INPUT @@ -33,6 +33,7 @@ smearing_sigma 0.6 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 out_dos 1 dos_emin_ev -20 diff --git a/tests/integrate/186_PW_SDOS_MALL/INPUT b/tests/integrate/186_PW_SDOS_MALL/INPUT index cd0b58d85d..791f415caf 100644 --- a/tests/integrate/186_PW_SDOS_MALL/INPUT +++ b/tests/integrate/186_PW_SDOS_MALL/INPUT @@ -33,6 +33,7 @@ smearing_sigma 0.6 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 out_dos 1 dos_emin_ev -20 diff --git a/tests/integrate/186_PW_SKG_10D10S/INPUT b/tests/integrate/186_PW_SKG_10D10S/INPUT index 4887c16356..6c664a6fc5 100644 --- a/tests/integrate/186_PW_SKG_10D10S/INPUT +++ b/tests/integrate/186_PW_SKG_10D10S/INPUT @@ -33,6 +33,7 @@ smearing_sigma 0.6 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 cal_cond 1 cond_fwhm 8 diff --git a/tests/integrate/186_PW_SKG_ALL/INPUT b/tests/integrate/186_PW_SKG_ALL/INPUT index ca3ceb016d..3d218ef228 100644 --- a/tests/integrate/186_PW_SKG_ALL/INPUT +++ b/tests/integrate/186_PW_SKG_ALL/INPUT @@ -32,6 +32,7 @@ smearing_sigma 0.6 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 cal_cond 1 cond_fwhm 16 diff --git a/tests/integrate/186_PW_SNLKG_10D10S/INPUT b/tests/integrate/186_PW_SNLKG_10D10S/INPUT index 90acac914f..440e0ad9e1 100644 --- a/tests/integrate/186_PW_SNLKG_10D10S/INPUT +++ b/tests/integrate/186_PW_SNLKG_10D10S/INPUT @@ -34,6 +34,7 @@ smearing_sigma 0.6 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 cal_cond 1 cond_fwhm 8 diff --git a/tests/integrate/201_NO_15_f_pseudopots/INPUT b/tests/integrate/201_NO_15_f_pseudopots/INPUT index 6b52938fe8..1e9185df94 100644 --- a/tests/integrate/201_NO_15_f_pseudopots/INPUT +++ b/tests/integrate/201_NO_15_f_pseudopots/INPUT @@ -23,6 +23,7 @@ smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 out_pot 2 -out_dm1 1 \ No newline at end of file +out_dm1 1 diff --git a/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/INPUT b/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/INPUT index 228224e2c1..7076d40ae4 100644 --- a/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/INPUT +++ b/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/INPUT @@ -32,6 +32,7 @@ pw_diag_thr 0.00001 mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 mixing_ndim 5 cal_force 1 diff --git a/tests/integrate/204_NO_KP_FM/INPUT b/tests/integrate/204_NO_KP_FM/INPUT index 5eb89d942c..d69629638a 100644 --- a/tests/integrate/204_NO_KP_FM/INPUT +++ b/tests/integrate/204_NO_KP_FM/INPUT @@ -24,5 +24,8 @@ smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden -mixing_beta 0.7 +mixing_beta 0.4 +mixing_gg0 0.0 +mixing_beta_mag 1.6 +mixing_gg0_mag 0.0 diff --git a/tests/integrate/204_NO_KP_NC_deltaspin/INPUT b/tests/integrate/204_NO_KP_NC_deltaspin/INPUT index 5bf9796ed7..c533c35cce 100644 --- a/tests/integrate/204_NO_KP_NC_deltaspin/INPUT +++ b/tests/integrate/204_NO_KP_NC_deltaspin/INPUT @@ -25,6 +25,7 @@ smearing_sigma 0.07 mixing_type pulay mixing_beta 0.3 +mixing_gg0 0.0 ks_solver genelpa basis_type lcao diff --git a/tests/integrate/207_NO_KP_OH2/INPUT b/tests/integrate/207_NO_KP_OH2/INPUT index ac07aa5885..6b2e88b08d 100644 --- a/tests/integrate/207_NO_KP_OH2/INPUT +++ b/tests/integrate/207_NO_KP_OH2/INPUT @@ -24,6 +24,7 @@ smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 out_mat_hs2 1 ks_solver scalapack_gvx diff --git a/tests/integrate/207_NO_KP_OHS_SPIN4/INPUT b/tests/integrate/207_NO_KP_OHS_SPIN4/INPUT index 1b8443a762..637638e34e 100644 --- a/tests/integrate/207_NO_KP_OHS_SPIN4/INPUT +++ b/tests/integrate/207_NO_KP_OHS_SPIN4/INPUT @@ -23,6 +23,7 @@ smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type plain mixing_beta 0.7 +mixing_gg0 0.0 out_mat_hs 1 out_mat_hs2 1 diff --git a/tests/integrate/207_NO_OK/INPUT b/tests/integrate/207_NO_OK/INPUT index 31d95f7695..820fbf7e9f 100644 --- a/tests/integrate/207_NO_OK/INPUT +++ b/tests/integrate/207_NO_OK/INPUT @@ -27,3 +27,4 @@ smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/integrate/220_NO_KP_MD_wfc_out/INPUT b/tests/integrate/220_NO_KP_MD_wfc_out/INPUT index 88eff5100b..b83a0a782e 100644 --- a/tests/integrate/220_NO_KP_MD_wfc_out/INPUT +++ b/tests/integrate/220_NO_KP_MD_wfc_out/INPUT @@ -23,6 +23,7 @@ force_thr_ev 1.0e-3 ks_solver scalapack_gvx mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 out_wfc_lcao 1 out_interval 2 diff --git a/tests/integrate/260_NO_15_PK_PU_AF/INPUT b/tests/integrate/260_NO_15_PK_PU_AF/INPUT index b49841472d..63b9f76acc 100644 --- a/tests/integrate/260_NO_15_PK_PU_AF/INPUT +++ b/tests/integrate/260_NO_15_PK_PU_AF/INPUT @@ -24,7 +24,7 @@ smearing_sigma 0.07 mixing_type broyden mixing_beta 0.4 -#mixing_gg0 1.5 +#mixing_gg0 1.0 ks_solver scalapack_gvx basis_type lcao diff --git a/tests/integrate/260_NO_15_PK_PU_AF/result.ref b/tests/integrate/260_NO_15_PK_PU_AF/result.ref index 2c8823dbe5..62f49c80fc 100644 --- a/tests/integrate/260_NO_15_PK_PU_AF/result.ref +++ b/tests/integrate/260_NO_15_PK_PU_AF/result.ref @@ -1,3 +1,4 @@ -etotref -7300.8388984694393002 -etotperatomref -1825.2097246174 -totaltimeref 10.12041 +etotref -7304.1083525045141869 +etotperatomref -1826.0270881261 +totaltimeref 29.0044 +28.78 diff --git a/tests/integrate/304_NO_GO_AF/INPUT b/tests/integrate/304_NO_GO_AF/INPUT index 3922d2a111..f60ff0064e 100644 --- a/tests/integrate/304_NO_GO_AF/INPUT +++ b/tests/integrate/304_NO_GO_AF/INPUT @@ -23,6 +23,7 @@ smearing_sigma 0.02 mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 ks_solver scalapack_gvx diff --git a/tests/integrate/304_NO_GO_AF_atommag/INPUT b/tests/integrate/304_NO_GO_AF_atommag/INPUT index a8e580be14..d72d002acb 100644 --- a/tests/integrate/304_NO_GO_AF_atommag/INPUT +++ b/tests/integrate/304_NO_GO_AF_atommag/INPUT @@ -24,6 +24,7 @@ smearing_sigma 0.02 mixing_type broyden mixing_beta 0.4 +mixing_gg0 0.0 ks_solver scalapack_gvx diff --git a/tests/integrate/304_NO_GO_FM/INPUT b/tests/integrate/304_NO_GO_FM/INPUT index 06ab7c782c..e884b05ce1 100644 --- a/tests/integrate/304_NO_GO_FM/INPUT +++ b/tests/integrate/304_NO_GO_FM/INPUT @@ -23,6 +23,6 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain +mixing_type broyden mixing_beta 0.7 diff --git a/tests/integrate/304_NO_GO_ocp/INPUT b/tests/integrate/304_NO_GO_ocp/INPUT index ce20aa0faf..2c0a7a509e 100644 --- a/tests/integrate/304_NO_GO_ocp/INPUT +++ b/tests/integrate/304_NO_GO_ocp/INPUT @@ -23,7 +23,7 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain +mixing_type broyden mixing_beta 0.7 ocp 1 diff --git a/tests/integrate/360_NO_15_GO_PU_AF/INPUT b/tests/integrate/360_NO_15_GO_PU_AF/INPUT index 583b5c9f2d..b0fc0b85d8 100644 --- a/tests/integrate/360_NO_15_GO_PU_AF/INPUT +++ b/tests/integrate/360_NO_15_GO_PU_AF/INPUT @@ -23,8 +23,8 @@ cal_stress 0 #relax_bfgs_init 0.5 mixing_type broyden -mixing_beta 0.4 -#mixing_gg0 1.5 +mixing_beta 0.2 +mixing_gg0 1.0 ks_solver scalapack_gvx basis_type lcao diff --git a/tests/integrate/360_NO_15_GO_PU_AF/result.ref b/tests/integrate/360_NO_15_GO_PU_AF/result.ref index b348b95b87..5f30fed361 100644 --- a/tests/integrate/360_NO_15_GO_PU_AF/result.ref +++ b/tests/integrate/360_NO_15_GO_PU_AF/result.ref @@ -1,3 +1,4 @@ -etotref -7296.6620153242829474 -etotperatomref -1824.1655038311 -totaltimeref 8.44589 +etotref -7297.9758315540857438 +etotperatomref -1824.4939578885 +totaltimeref 29.0043 +24.90 diff --git a/tests/integrate/601_NO_TDDFT_CO/INPUT b/tests/integrate/601_NO_TDDFT_CO/INPUT index 813d27bbde..9b7c61b9fb 100755 --- a/tests/integrate/601_NO_TDDFT_CO/INPUT +++ b/tests/integrate/601_NO_TDDFT_CO/INPUT @@ -19,6 +19,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/INPUT b/tests/integrate/601_NO_TDDFT_CO_occ/INPUT index 3c5f187fc4..2ba9cf3c5e 100755 --- a/tests/integrate/601_NO_TDDFT_CO_occ/INPUT +++ b/tests/integrate/601_NO_TDDFT_CO_occ/INPUT @@ -20,6 +20,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 #out_alllog 1 diff --git a/tests/integrate/601_NO_TDDFT_H2/INPUT b/tests/integrate/601_NO_TDDFT_H2/INPUT index 0571253908..4739384c7d 100755 --- a/tests/integrate/601_NO_TDDFT_H2/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2/INPUT @@ -19,6 +19,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_H2_etrs/INPUT b/tests/integrate/601_NO_TDDFT_H2_etrs/INPUT index 42c092f82e..1d9fd78809 100755 --- a/tests/integrate/601_NO_TDDFT_H2_etrs/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_etrs/INPUT @@ -19,6 +19,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_H2_kpoint/INPUT b/tests/integrate/601_NO_TDDFT_H2_kpoint/INPUT index 9b0879d4ee..f18dbf13cf 100755 --- a/tests/integrate/601_NO_TDDFT_H2_kpoint/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_kpoint/INPUT @@ -19,6 +19,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_gauss/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_gauss/INPUT index 7e9cfac1ec..d0a81a84a7 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_gauss/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_gauss/INPUT @@ -18,6 +18,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/INPUT index 29d554186c..c1b53837b0 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/INPUT @@ -19,6 +19,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_heavi/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_heavi/INPUT index c40954ccd4..a73bc56510 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_heavi/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_heavi/INPUT @@ -19,6 +19,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_hhg/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_hhg/INPUT index d6e6360c0a..34d929852c 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_hhg/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_hhg/INPUT @@ -18,6 +18,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_trape/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_trape/INPUT index a57bb8a27b..eadbf296b5 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_trape/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_trape/INPUT @@ -18,6 +18,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_trigo/INPUT b/tests/integrate/601_NO_TDDFT_H2_len_trigo/INPUT index 97acff3ac0..09a8744e19 100755 --- a/tests/integrate/601_NO_TDDFT_H2_len_trigo/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_len_trigo/INPUT @@ -18,6 +18,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT b/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT index 46017b24e9..42d446a3cf 100755 --- a/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT @@ -19,6 +19,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_H2_restart/INPUT b/tests/integrate/601_NO_TDDFT_H2_restart/INPUT index 1d0af3ecf0..8a50b8a04d 100755 --- a/tests/integrate/601_NO_TDDFT_H2_restart/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_restart/INPUT @@ -19,6 +19,7 @@ md_nstep 7 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 read_file_dir ./restart diff --git a/tests/integrate/601_NO_TDDFT_H2_taylor/INPUT b/tests/integrate/601_NO_TDDFT_H2_taylor/INPUT index 4a9ad73c0a..3821ab0ed9 100755 --- a/tests/integrate/601_NO_TDDFT_H2_taylor/INPUT +++ b/tests/integrate/601_NO_TDDFT_H2_taylor/INPUT @@ -19,6 +19,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_O3/INPUT b/tests/integrate/601_NO_TDDFT_O3/INPUT index 2e35e0da3b..661e896092 100755 --- a/tests/integrate/601_NO_TDDFT_O3/INPUT +++ b/tests/integrate/601_NO_TDDFT_O3/INPUT @@ -20,6 +20,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 diff --git a/tests/integrate/601_NO_TDDFT_graphene_kpoint/INPUT b/tests/integrate/601_NO_TDDFT_graphene_kpoint/INPUT index 2cb0516a56..3f6ec4298d 100755 --- a/tests/integrate/601_NO_TDDFT_graphene_kpoint/INPUT +++ b/tests/integrate/601_NO_TDDFT_graphene_kpoint/INPUT @@ -22,6 +22,7 @@ md_nstep 2 mixing_type broyden mixing_beta 0.7 +mixing_gg0 0.0 scf_thr 1.0e-6 cal_stress 1 From f6db91c3ddcbcbe1b84d5da39d4a21eefc534666 Mon Sep 17 00:00:00 2001 From: Zhao Tianqi Date: Thu, 23 Nov 2023 14:43:39 +0800 Subject: [PATCH 2/8] Feature: implement deltaspin for collinear case (#3220) * add nspin=2 option in set_nspin * update input check * make lambda_regex compatible to one double * make lambda_regex compatible with more spaces * make target_mag_regex compatible to one double * update regex for numerical values * make constrain_regex compatible to one integer * add unit test for third format of sc.json file * cal_mw for nspin=2 case * deltaspin nspin=2 can run now * add template function contributHk * be able to constrain spin in spin=2 case * refactor print_2d to consider nspin * remedy test_sc_lambda_lcao * update docs * update docs input-main * debug AFM case test * add HR_fixed_done in sc_lambda_lcao.h * add examples * add case test * add unit tests for collinear case * update case test * update examples * update examples * remve a useless variable in sc_lambda_lcao.h * set default values of constrain_ * update init_sc --------- Co-authored-by: dyzheng --- docs/advanced/input_files/input-main.md | 28 +- docs/advanced/scf/spin.md | 43 +- .../reference/mulliken.txt.ref | 108 +- .../reference/running_scf.log.ref | 1143 ++-- .../reference/scf.output.ref | 1209 ++-- .../reference/mulliken.txt.ref | 64 +- .../reference/running_scf.log.ref | 1247 ---- .../reference/scf.output.ref | 192 +- .../reference/mulliken.txt.ref | 100 +- .../reference/running_scf.log.ref | 1015 ++-- .../reference/scf.output.ref | 1156 ++-- .../{mulliken.txt.ref => mulliken.txt} | 92 +- .../reference/running_scf.log.ref | 1068 ++-- .../reference/scf.output.ref | 1336 ++-- examples/spin_polarized/AFM/INPUT | 19 + examples/spin_polarized/AFM/KPT | 4 + examples/spin_polarized/AFM/STRU | 21 + .../AFM/reference/mulliken.txt.ref | 96 + .../AFM/reference/running_scf.log.ref | 4892 +++++++++++++++ .../AFM/reference/scf.output.ref | 159 + examples/spin_polarized/AFM/run.sh | 19 + examples/spin_polarized/AFM_deltaspin/INPUT | 29 + examples/spin_polarized/AFM_deltaspin/KPT | 4 + examples/spin_polarized/AFM_deltaspin/STRU | 21 + .../AFM_deltaspin/reference/mulliken.txt.ref | 96 + .../reference/running_scf.log.ref | 4790 +++++++++++++++ .../AFM_deltaspin/reference/scf.output.ref | 640 ++ examples/spin_polarized/AFM_deltaspin/run.sh | 19 + examples/spin_polarized/AFM_deltaspin/sc.json | 21 + .../AFM_deltaspin_constrain_value/INPUT | 29 + .../AFM_deltaspin_constrain_value/KPT | 4 + .../AFM_deltaspin_constrain_value/STRU | 21 + .../reference/mulliken.txt.ref | 96 + .../reference/running_scf.log.ref | 4775 +++++++++++++++ .../reference/scf.output.ref | 636 ++ .../AFM_deltaspin_constrain_value/run.sh | 19 + .../AFM_deltaspin_constrain_value/sc.json | 21 + examples/spin_polarized/FM/INPUT | 19 + examples/spin_polarized/FM/KPT | 4 + examples/spin_polarized/FM/STRU | 21 + .../FM/reference/mulliken.txt.ref | 96 + .../FM/reference/running_scf.log.ref | 5386 +++++++++++++++++ .../FM/reference/scf.output.ref | 150 + examples/spin_polarized/FM/run.sh | 19 + examples/spin_polarized/FM_deltaspin/INPUT | 29 + examples/spin_polarized/FM_deltaspin/KPT | 4 + examples/spin_polarized/FM_deltaspin/STRU | 21 + .../FM_deltaspin/reference/mulliken.txt.ref | 96 + .../reference/running_scf.log.ref | 5374 ++++++++++++++++ .../FM_deltaspin/reference/scf.output.ref | 435 ++ examples/spin_polarized/FM_deltaspin/run.sh | 19 + examples/spin_polarized/FM_deltaspin/sc.json | 21 + .../FM_deltaspin_constrain_value/INPUT | 29 + .../FM_deltaspin_constrain_value/KPT | 4 + .../FM_deltaspin_constrain_value/STRU | 21 + .../reference/mulliken.txt.ref | 96 + .../reference/running_scf.log.ref | 5374 ++++++++++++++++ .../reference/scf.output.ref | 436 ++ .../FM_deltaspin_constrain_value/run.sh | 19 + .../FM_deltaspin_constrain_value/sc.json | 21 + examples/spin_polarized/README | 18 + examples/spin_polarized/runall.sh | 11 + .../hamilt_lcaodft/hamilt_lcao.cpp | 4 +- .../operator_lcao/sc_lambda_lcao.cpp | 15 +- .../operator_lcao/sc_lambda_lcao.h | 10 +- .../test/test_sc_lambda_lcao.cpp | 77 +- .../module_deltaspin/basic_funcs.cpp | 13 +- .../module_deltaspin/basic_funcs.h | 2 +- .../module_deltaspin/cal_h_lambda.cpp | 68 +- .../module_deltaspin/cal_mw.cpp | 14 +- .../module_deltaspin/cal_mw_helper.cpp | 114 +- .../module_deltaspin/init_sc.cpp | 3 +- .../module_deltaspin/lambda_loop.cpp | 6 +- .../module_deltaspin/lambda_loop_helper.cpp | 6 +- .../module_deltaspin/sc_parse_json.cpp | 68 +- .../module_deltaspin/spin_constrain.cpp | 35 +- .../module_deltaspin/spin_constrain.h | 7 +- .../module_deltaspin/template_helpers.cpp | 6 +- .../module_deltaspin/test/basic_test.cpp | 15 +- .../test/cal_h_lambda_test.cpp | 68 +- .../test/cal_mw_helper_test.cpp | 73 +- .../test/lambda_loop_helper_test.cpp | 6 +- .../module_deltaspin/test/parse_json_test.cpp | 28 +- .../test/spin_constrain_test.cpp | 12 +- .../module_deltaspin/test/support/sc_f3.json | 20 + .../test/template_helpers_test.cpp | 4 +- source/module_io/input.cpp | 4 +- source/module_io/test/input_test.cpp | 2 +- tests/integrate/204_NO_KP_S2_deltaspin/INPUT | 43 + tests/integrate/204_NO_KP_S2_deltaspin/KPT | 4 + tests/integrate/204_NO_KP_S2_deltaspin/STRU | 21 + tests/integrate/204_NO_KP_S2_deltaspin/jd | 1 + .../204_NO_KP_S2_deltaspin/mulliken.txt.ref | 96 + .../204_NO_KP_S2_deltaspin/result.ref | 4 + .../integrate/204_NO_KP_S2_deltaspin/sc.json | 21 + tests/integrate/CASES | 1 + 96 files changed, 38767 insertions(+), 5059 deletions(-) delete mode 100644 examples/noncollinear/BCC_Fe_NC_ground_state/reference/running_scf.log.ref rename examples/noncollinear/deltaspin_constrain_value/reference/{mulliken.txt.ref => mulliken.txt} (90%) create mode 100644 examples/spin_polarized/AFM/INPUT create mode 100644 examples/spin_polarized/AFM/KPT create mode 100644 examples/spin_polarized/AFM/STRU create mode 100644 examples/spin_polarized/AFM/reference/mulliken.txt.ref create mode 100644 examples/spin_polarized/AFM/reference/running_scf.log.ref create mode 100644 examples/spin_polarized/AFM/reference/scf.output.ref create mode 100644 examples/spin_polarized/AFM/run.sh create mode 100644 examples/spin_polarized/AFM_deltaspin/INPUT create mode 100644 examples/spin_polarized/AFM_deltaspin/KPT create mode 100644 examples/spin_polarized/AFM_deltaspin/STRU create mode 100644 examples/spin_polarized/AFM_deltaspin/reference/mulliken.txt.ref create mode 100644 examples/spin_polarized/AFM_deltaspin/reference/running_scf.log.ref create mode 100644 examples/spin_polarized/AFM_deltaspin/reference/scf.output.ref create mode 100644 examples/spin_polarized/AFM_deltaspin/run.sh create mode 100644 examples/spin_polarized/AFM_deltaspin/sc.json create mode 100644 examples/spin_polarized/AFM_deltaspin_constrain_value/INPUT create mode 100644 examples/spin_polarized/AFM_deltaspin_constrain_value/KPT create mode 100644 examples/spin_polarized/AFM_deltaspin_constrain_value/STRU create mode 100644 examples/spin_polarized/AFM_deltaspin_constrain_value/reference/mulliken.txt.ref create mode 100644 examples/spin_polarized/AFM_deltaspin_constrain_value/reference/running_scf.log.ref create mode 100644 examples/spin_polarized/AFM_deltaspin_constrain_value/reference/scf.output.ref create mode 100644 examples/spin_polarized/AFM_deltaspin_constrain_value/run.sh create mode 100644 examples/spin_polarized/AFM_deltaspin_constrain_value/sc.json create mode 100644 examples/spin_polarized/FM/INPUT create mode 100644 examples/spin_polarized/FM/KPT create mode 100644 examples/spin_polarized/FM/STRU create mode 100644 examples/spin_polarized/FM/reference/mulliken.txt.ref create mode 100644 examples/spin_polarized/FM/reference/running_scf.log.ref create mode 100644 examples/spin_polarized/FM/reference/scf.output.ref create mode 100644 examples/spin_polarized/FM/run.sh create mode 100644 examples/spin_polarized/FM_deltaspin/INPUT create mode 100644 examples/spin_polarized/FM_deltaspin/KPT create 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b/docs/advanced/input_files/input-main.md @@ -3331,7 +3331,7 @@ These variables are used to control the usage of deltaspin functionality. ### sc_file - **Type**: String -- **Description**: the file in json format to specify atomic constraining parameters. An example of the sc_file json file is shown below: +- **Description**: the file in json format to specify atomic constraining parameters. An example of the sc_file json file is shown below for the `nspin 4` case: ```json [ { @@ -3357,6 +3357,32 @@ These variables are used to control the usage of deltaspin functionality. } ] ``` +and +```json +[ + { + "element": "Fe", + "itype": 0, + "ScDecayGrad": 0.9, + "ScAtomData": [ + { + "index": 0, + "lambda": 0.0, + "target_mag": 2.0, + "constrain": 1 + }, + { + "index": 1, + "lambda": 0, + "target_mag": 2.0, + "constrain": 1 + } + ] + } +] +``` +for `nspin 2` case. The difference is that `lambda`, `target_mag`, and `constrain` are scalars in `nspin 2` case, and are vectors in `nspin 4` case. + - **Default**: none [back to top](#full-list-of-input-keywords) diff --git a/docs/advanced/scf/spin.md b/docs/advanced/scf/spin.md index 6015af4b09..5d580d7a96 100644 --- a/docs/advanced/scf/spin.md +++ b/docs/advanced/scf/spin.md @@ -28,6 +28,47 @@ If **"ocp=1"** and **"ocp_set"** is set in INPUT file, the occupations of states 2. **"nupdown"** If **"nupdown"** is set to non-zero, number of spin-up and spin-down electrons will be fixed, and Fermi energy level will split to E_Fermi_up and E_Fermi_down. By the way, total magnetization will also be fixed, and will be the value of **"nupdown"**. +3. DeltaSpin +The `DeltaSpin` function as proposed by Zefeng Cai and Ben Xu, et al. [arXiv:2208.04551v6](https://arxiv.org/abs/2208.04551) has been implemented in ABACUS in the LCAO basis for the `nspin 2` case. In order to use this function, the following parameters are needed to be set in the input file, for example: +``` +#deltaspin +sc_mag_switch 1 +decay_grad_switch 0 +sc_thr 1e-7 +nsc 150 +nsc_min 2 +sc_file sc.json +alpha_trial 0.01 +sccut 3 +``` +The explanation of each input paramters has been explained in the [Noncollinear Spin Polarized Calculations](#noncollinear-spin-polarized-calculations) section. + +An example of the sc_file json file is shown below: +```json +[ + { + "element": "Fe", + "itype": 0, + "ScDecayGrad": 0.9, + "ScAtomData": [ + { + "index": 0, + "lambda": 0.0, + "target_mag": 2.0, + "constrain": 1 + }, + { + "index": 1, + "lambda": 0, + "target_mag": 2.0, + "constrain": 1 + } + ] + } +] +``` +Please refer the [Noncollinear Spin Polarized Calculations](#noncollinear-spin-polarized-calculations) section for the explanation of each input paramters. The difference is that `lambda`, `target_mag`, and `constrain` are scalars instead of vectors. Simple examples are provided in the `abacus-develop/examples/spin_polarized` directory. + ## Noncollinear Spin Polarized Calculations The spin non-collinear polarization calculation corresponds to setting **"noncolin 1"**, in which case the coupling between spin up and spin down will be taken into account. In this case, nspin is automatically set to 4, which is usually not required to be specified manually. @@ -49,7 +90,7 @@ The SOC effect and non-collinear magnetic moment are both calculated. ### Constraint Spin functionality for noncollinear spin polarized calculations -The `DeltaSpin` function as proposed by Zefeng Cai and Ben Xu, et al. [arXiv:2208.04551v6](https://arxiv.org/abs/2208.04551) has been implemented in ABACUS in the LCAO basis. In order to use this function, the following parameters are needed to be set in the input file: +The `DeltaSpin` function as proposed by Zefeng Cai and Ben Xu, et al. [arXiv:2208.04551v6](https://arxiv.org/abs/2208.04551) has been implemented in ABACUS in the LCAO basis. In order to use this function, the following parameters are needed to be set in the input file, for example: ``` #deltaspin sc_mag_switch 1 diff --git a/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/mulliken.txt.ref b/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/mulliken.txt.ref index c2d703debf..a979f6fcbf 100644 --- a/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/mulliken.txt.ref +++ b/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/mulliken.txt.ref @@ -3,91 +3,91 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 0.7193 0 0 -0.05314 - sum over m 0.7193 0 0 -0.05314 -s 1 1.577 0 0 -0.04318 - sum over m 1.577 0 0 -0.04318 -s 2 0.001405 0 0 0.02999 - sum over m 0.001405 0 0 0.02999 -s 3 0.004728 0 0 -6.946e-05 - sum over m 0.004728 0 0 -6.946e-05 - sum over m+zeta 2.303 0 0 -0.06639 +s 0 0.7193 0 0 -0.05318 + sum over m 0.7193 0 0 -0.05318 +s 1 1.577 0 0 -0.04319 + sum over m 1.577 0 0 -0.04319 +s 2 0.001405 0 0 0.03 + sum over m 0.001405 0 0 0.03 +s 3 0.004728 0 0 -6.972e-05 + sum over m 0.004728 0 0 -6.972e-05 + sum over m+zeta 2.303 0 0 -0.06643 pz 0 1.988 0 0 -0.002066 px 0 1.988 0 0 -0.002065 py 0 1.988 0 0 -0.002065 sum over m 5.965 0 0 -0.006196 -pz 1 0.3102 0 0 0.05374 -px 1 0.3102 0 0 0.05369 -py 1 0.3102 0 0 0.05369 +pz 1 0.3102 0 0 0.05373 +px 1 0.3102 0 0 0.05368 +py 1 0.3102 0 0 0.05368 sum over m 0.9305 0 0 0.1611 sum over m+zeta 6.896 0 0 0.1549 -dz^2 0 1.242 0 0 0.5837 -dxz 0 1.373 0 0 0.3388 -dyz 0 1.373 0 0 0.3388 +dz^2 0 1.242 0 0 0.5836 +dxz 0 1.373 0 0 0.3389 +dyz 0 1.373 0 0 0.3389 dx^2-y^2 0 1.242 0 0 0.5836 -dxy 0 1.374 0 0 0.3384 +dxy 0 1.374 0 0 0.3385 sum over m 6.605 0 0 2.183 -dz^2 1 0.04733 0 0 0.01432 +dz^2 1 0.04733 0 0 0.01433 dxz 1 0.01611 0 0 0.004317 dyz 1 0.01611 0 0 0.004317 dx^2-y^2 1 0.0473 0 0 0.01431 -dxy 1 0.01609 0 0 0.00434 - sum over m 0.1429 0 0 0.0416 +dxy 1 0.01609 0 0 0.004341 + sum over m 0.1429 0 0 0.04161 sum over m+zeta 6.748 0 0 2.225 -fz^3 0 0.005542 0 0 0.0007748 -fxz^2 0 0.009025 0 0 0.0005373 -fyz^2 0 0.009025 0 0 0.0005373 -fzx^2-zy^2 0 0.01111 0 0 0.0003968 +fz^3 0 0.005542 0 0 0.0007747 +fxz^2 0 0.009025 0 0 0.0005365 +fyz^2 0 0.009025 0 0 0.0005365 +fzx^2-zy^2 0 0.01111 0 0 0.0003959 fxyz 0 0.003875 0 0 0.001951 -fx^3-3*xy^2 0 0.007632 0 0 0.0006325 -f3yx^2-y^3 0 0.007632 0 0 0.0006325 - sum over m 0.05385 0 0 0.005462 - sum over m+zeta 0.05385 0 0 0.005462 +fx^3-3*xy^2 0 0.007631 0 0 0.000632 +f3yx^2-y^3 0 0.007631 0 0 0.000632 + sum over m 0.05384 0 0 0.005458 + sum over m+zeta 0.05384 0 0 0.005458 Total Charge on atom: Fe 16 Total Magnetism on atom: Fe (0, 0, 2.319) 1 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 0.7193 0 0 -0.05314 - sum over m 0.7193 0 0 -0.05314 -s 1 1.577 0 0 -0.04318 - sum over m 1.577 0 0 -0.04318 -s 2 0.001405 0 0 0.02999 - sum over m 0.001405 0 0 0.02999 -s 3 0.004728 0 0 -6.95e-05 - sum over m 0.004728 0 0 -6.95e-05 - sum over m+zeta 2.303 0 0 -0.0664 +s 0 0.7193 0 0 -0.05318 + sum over m 0.7193 0 0 -0.05318 +s 1 1.577 0 0 -0.04319 + sum over m 1.577 0 0 -0.04319 +s 2 0.001405 0 0 0.03 + sum over m 0.001405 0 0 0.03 +s 3 0.004728 0 0 -6.974e-05 + sum over m 0.004728 0 0 -6.974e-05 + sum over m+zeta 2.303 0 0 -0.06643 pz 0 1.988 0 0 -0.002066 px 0 1.988 0 0 -0.002065 py 0 1.988 0 0 -0.002065 sum over m 5.965 0 0 -0.006196 -pz 1 0.3102 0 0 0.05374 -px 1 0.3102 0 0 0.05369 -py 1 0.3102 0 0 0.05369 +pz 1 0.3102 0 0 0.05373 +px 1 0.3102 0 0 0.05368 +py 1 0.3102 0 0 0.05368 sum over m 0.9305 0 0 0.1611 sum over m+zeta 6.896 0 0 0.1549 -dz^2 0 1.242 0 0 0.5837 -dxz 0 1.373 0 0 0.3388 -dyz 0 1.373 0 0 0.3388 +dz^2 0 1.242 0 0 0.5836 +dxz 0 1.373 0 0 0.3389 +dyz 0 1.373 0 0 0.3389 dx^2-y^2 0 1.242 0 0 0.5836 -dxy 0 1.374 0 0 0.3384 +dxy 0 1.374 0 0 0.3385 sum over m 6.605 0 0 2.183 -dz^2 1 0.04733 0 0 0.01432 +dz^2 1 0.04733 0 0 0.01433 dxz 1 0.01611 0 0 0.004317 dyz 1 0.01611 0 0 0.004317 dx^2-y^2 1 0.0473 0 0 0.01431 -dxy 1 0.01609 0 0 0.00434 - sum over m 0.1429 0 0 0.0416 +dxy 1 0.01609 0 0 0.004341 + sum over m 0.1429 0 0 0.04161 sum over m+zeta 6.748 0 0 2.225 -fz^3 0 0.005542 0 0 0.0007748 -fxz^2 0 0.009025 0 0 0.0005373 -fyz^2 0 0.009025 0 0 0.0005373 -fzx^2-zy^2 0 0.01111 0 0 0.0003968 +fz^3 0 0.005542 0 0 0.0007747 +fxz^2 0 0.009025 0 0 0.0005365 +fyz^2 0 0.009025 0 0 0.0005365 +fzx^2-zy^2 0 0.01111 0 0 0.0003959 fxyz 0 0.003875 0 0 0.001951 -fx^3-3*xy^2 0 0.007632 0 0 0.0006325 -f3yx^2-y^3 0 0.007632 0 0 0.0006325 - sum over m 0.05385 0 0 0.005462 - sum over m+zeta 0.05385 0 0 0.005462 +fx^3-3*xy^2 0 0.007631 0 0 0.000632 +f3yx^2-y^3 0 0.007631 0 0 0.000632 + sum over m 0.05384 0 0 0.005458 + sum over m+zeta 0.05384 0 0 0.005458 Total Charge on atom: Fe 16 Total Magnetism on atom: Fe (0, 0, 2.319) diff --git a/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/running_scf.log.ref b/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/running_scf.log.ref index b458180b5e..6ab57c553c 100644 --- a/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/running_scf.log.ref +++ b/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/running_scf.log.ref @@ -1,5 +1,5 @@ - ABACUS v3.4.1 + ABACUS v3.4.2 Atomic-orbital Based Ab-initio Computation at UStc @@ -7,9 +7,9 @@ Documentation: https://abacus.deepmodeling.com/ Repository: https://github.com/abacusmodeling/abacus-develop https://github.com/deepmodeling/abacus-develop - Commit: unknown + Commit: 7461b0f47 (Thu Nov 16 16:48:37 2023 +0800) - Start Time is Mon Oct 30 05:50:28 2023 + Start Time is Thu Nov 16 17:35:32 2023 ------------------------------------------------------------------------------------ @@ -19,12 +19,14 @@ pseudo_dir = orbital_dir = DRANK = 1 - DSIZE = 8 + DSIZE = 16 DCOLOR = 1 GRANK = 1 GSIZE = 1 The esolver type has been set to : ksdft_lcao + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + @@ -152,8 +154,8 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 fft grid for charge/potential = [ 36, 36, 36 ] fft grid division = [ 3, 3, 3 ] big fft grid for charge/potential = [ 12, 12, 12 ] - nbxx = 288 - nrxx = 7776 + nbxx = 144 + nrxx = 3888 SETUP PLANE WAVES FOR CHARGE/POTENTIAL number of plane waves = 20719 @@ -161,17 +163,25 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 PARALLEL PW FOR CHARGE/POTENTIAL PROC COLUMNS(POT) PW - 1 114 2590 - 2 114 2590 - 3 114 2590 - 4 116 2590 - 5 116 2590 - 6 115 2589 - 7 114 2590 - 8 114 2590 + 1 56 1296 + 2 56 1296 + 3 56 1296 + 4 57 1295 + 5 57 1295 + 6 57 1295 + 7 57 1295 + 8 59 1295 + 9 59 1295 + 10 58 1294 + 11 58 1294 + 12 58 1294 + 13 58 1294 + 14 57 1295 + 15 57 1295 + 16 57 1295 --------------- sum ------------------- - 8 917 20719 - number of |g| = 234 + 16 917 20719 + number of |g| = 202 max |g| = 36.1378 min |g| = 0.124613 @@ -179,7 +189,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 electron number of element Fe = 16 total electron number of element Fe = 32 AUTOSET number of electrons: = 32 - DONE : SETUP UNITCELL Time : 0.286594 (SEC) + DONE : SETUP UNITCELL Time : 0.143467 (SEC) @@ -246,7 +256,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 6 0.5 0 0.5 0.125 7 0 0.5 0.5 0.125 8 0.5 0.5 0.5 0.125 - DONE : INIT K-POINTS Time : 0.290646 (SEC) + DONE : INIT K-POINTS Time : 0.157617 (SEC) @@ -275,17 +285,25 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 PARALLEL PW FOR WAVE FUNCTIONS PROC COLUMNS(POT) PW - 1 35 431 - 2 34 428 - 3 34 428 - 4 34 428 - 5 35 429 - 6 35 429 - 7 35 429 - 8 35 429 + 1 17 215 + 2 17 215 + 3 17 215 + 4 17 215 + 5 18 216 + 6 18 216 + 7 18 216 + 8 18 216 + 9 17 213 + 10 17 213 + 11 17 213 + 12 17 213 + 13 17 213 + 14 17 213 + 15 18 216 + 16 17 213 --------------- sum ------------------- - 8 277 3431 - DONE : INIT PLANEWAVE Time : 0.338521 (SEC) + 16 277 3431 + DONE : INIT PLANEWAVE Time : 0.16355 (SEC) occupied bands = 32 NLOCAL = 108 @@ -293,7 +311,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 NBANDS = 52 READING ORBITAL FILE NAMES FOR LCAO - orbital file: ../../../tests/PP_ORB/Fe_gga_10au_100Ry_4s2p2d1f.orb + orbital file: Fe_gga_10au_100Ry_4s2p2d1f.orb @@ -338,7 +356,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 nb2d = 2 global2local_row dimension = 108 global2local_col dimension = 108 - nloc = 1512 + nloc = 784 ------------------------------------------- SELF-CONSISTENT @@ -376,7 +394,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 UnitCellTotal = 125 Atom number in sub-FFT-grid = 2 Local orbitals number in sub-FFT-grid = 108 - ParaV.nnr = 315252 + ParaV.nnr = 163464 nnrg = 599238 Warning_Memory_Consuming allocated: Gint::hRGintCd 36.6 MB @@ -391,645 +409,645 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 Warning_Memory_Consuming allocated: LOC::DM_R 18.3 MB init_chg = atomic - DONE : INIT SCF Time : 0.906871 (SEC) + DONE : INIT SCF Time : 0.551351 (SEC) LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- -total magnetism (Bohr mag/cell) -3.85501e-14 -1.70414e-13 7.13218 +total magnetism (Bohr mag/cell) 9.0462e-16 1.04504e-14 7.13218 absolute magnetism (Bohr mag/cell) = 7.13219 - Density error is 0.105181736839 + Density error is 0.105481323325 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.0692875313 -6817.3974032258 +E_KohnSham -501.0692877094 -6817.3974056496 E_Harris -501.0542805672 -6817.1932230041 E_Fermi 1.4448216457 19.6578069759 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- -total magnetism (Bohr mag/cell) -8.5071e-11 -6.41874e-11 4.638 +total magnetism (Bohr mag/cell) 2.77182e-11 1.11785e-11 4.638 absolute magnetism (Bohr mag/cell) = 4.82219 - Density error is 0.175529498295 + Density error is 0.175952433673 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -500.9011531023 -6815.1098169615 -E_Harris -502.7725894624 -6840.5720149038 -E_Fermi 1.4171369698 19.2811376356 +E_KohnSham -500.9011530863 -6815.1098167444 +E_Harris -502.7725898457 -6840.5720201185 +E_Fermi 1.4171370668 19.2811389552 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- -total magnetism (Bohr mag/cell) 2.92782e-11 1.40945e-11 4.638 +total magnetism (Bohr mag/cell) 3.5632e-10 1.0884e-10 4.638 absolute magnetism (Bohr mag/cell) = 4.8154 - Density error is 0.209624601445 + Density error is 0.210135626111 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1411446049 -6818.3750688680 -E_Harris -502.8583129763 -6841.7383431450 -E_Fermi 1.4291877344 19.4450967000 +E_KohnSham -501.1411480865 -6818.3751162375 +E_Harris -502.8583256710 -6841.7385158650 +E_Fermi 1.4291876504 19.4450955564 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- -total magnetism (Bohr mag/cell) 4.82434e-10 -1.15449e-10 4.638 +total magnetism (Bohr mag/cell) 1.28553e-10 1.35046e-10 4.638 absolute magnetism (Bohr mag/cell) = 4.76358 - Density error is 0.0478376236006 + Density error is 0.0478691582599 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1606450133 -6818.6403855361 -E_Harris -503.4032317362 -6849.1523432267 -E_Fermi 1.3738229861 18.6918206544 +E_KohnSham -501.1606478688 -6818.6404243867 +E_Harris -503.4032029144 -6849.1519510857 +E_Fermi 1.3738238256 18.6918320764 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- -total magnetism (Bohr mag/cell) 1.55549e-10 -1.2997e-11 4.638 +total magnetism (Bohr mag/cell) -9.08478e-10 -8.78739e-10 4.638 absolute magnetism (Bohr mag/cell) = 4.71657 - Density error is 0.0127568547537 + Density error is 0.0128072097874 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1687727990 -6818.7509697334 -E_Harris -498.4401597317 -6781.6262843811 -E_Fermi 1.3986170255 19.0291608666 +E_KohnSham -501.1687762204 -6818.7510162845 +E_Harris -498.4401698473 -6781.6264220110 +E_Fermi 1.3986171625 19.0291627302 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- -total magnetism (Bohr mag/cell) -4.25816e-10 3.49298e-11 4.638 - absolute magnetism (Bohr mag/cell) = 4.71501 +total magnetism (Bohr mag/cell) 4.7137e-11 9.72151e-11 4.638 + absolute magnetism (Bohr mag/cell) = 4.71502 - Density error is 0.00898650061596 + Density error is 0.0090093573691 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1694979203 -6818.7608355154 -E_Harris -501.6594371133 -6825.4268002138 -E_Fermi 1.3931221302 18.9543989800 +E_KohnSham -501.1695012597 -6818.7608809502 +E_Harris -501.6595224008 -6825.4279606091 +E_Fermi 1.3931261522 18.9544537022 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- -total magnetism (Bohr mag/cell) 4.59476e-08 -4.13919e-09 4.638 - absolute magnetism (Bohr mag/cell) = 4.65433 +total magnetism (Bohr mag/cell) 1.51355e-11 4.60143e-11 4.638 + absolute magnetism (Bohr mag/cell) = 4.65437 - Density error is 0.00332709107844 + Density error is 0.0033473891963 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1701905656 -6818.7702594381 -E_Harris -500.9817319528 -6816.2061484665 -E_Fermi 1.3941968002 18.9690206160 +E_KohnSham -501.1701930939 -6818.7702938377 +E_Harris -500.9822668394 -6816.2134259717 +E_Fermi 1.3941996368 18.9690592098 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- -total magnetism (Bohr mag/cell) 1.67662e-10 -1.40481e-11 4.638 - absolute magnetism (Bohr mag/cell) = 4.65402 +total magnetism (Bohr mag/cell) -2.10028e-10 -1.25451e-10 4.638 + absolute magnetism (Bohr mag/cell) = 4.65404 - Density error is 0.00369052258209 + Density error is 0.00371530009529 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1702268216 -6818.7707527265 -E_Harris -501.1778481856 -6818.8744467032 -E_Fermi 1.3928691903 18.9509575561 +E_KohnSham -501.1702295308 -6818.7707895866 +E_Harris -501.1780723837 -6818.8774970746 +E_Fermi 1.3928693989 18.9509603944 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- -total magnetism (Bohr mag/cell) 1.01732e-10 7.34729e-12 4.638 - absolute magnetism (Bohr mag/cell) = 4.64046 +total magnetism (Bohr mag/cell) -2.01629e-11 7.34059e-12 4.638 + absolute magnetism (Bohr mag/cell) = 4.64048 - Density error is 0.000828209456263 + Density error is 0.000835894829603 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1703258324 -6818.7720998375 -E_Harris -501.0376125072 -6816.9664424138 -E_Fermi 1.3935101843 18.9596787275 +E_KohnSham -501.1703286523 -6818.7721382040 +E_Harris -501.0374888668 -6816.9647601999 +E_Fermi 1.3935095889 18.9596706262 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- -total magnetism (Bohr mag/cell) 3.23602e-11 1.32839e-11 4.638 - absolute magnetism (Bohr mag/cell) = 4.64169 +total magnetism (Bohr mag/cell) 1.89878e-11 1.25248e-11 4.638 + absolute magnetism (Bohr mag/cell) = 4.64168 - Density error is 0.00118410563426 + Density error is 0.00117576713511 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1703354934 -6818.7722312819 -E_Harris -501.1549019838 -6818.5622476108 -E_Fermi 1.3934395514 18.9587177175 +E_KohnSham -501.1703344398 -6818.7722169467 +E_Harris -501.1547352211 -6818.5599786877 +E_Fermi 1.3934393335 18.9587147533 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- -total magnetism (Bohr mag/cell) -2.90995e-10 1.415e-11 4.638 - absolute magnetism (Bohr mag/cell) = 4.63911 +total magnetism (Bohr mag/cell) 1.17239e-11 9.80807e-12 4.638 + absolute magnetism (Bohr mag/cell) = 4.6388 - Density error is 0.000488412880653 + Density error is 0.000315471620545 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1703494387 -6818.7724210171 -E_Harris -501.1457059533 -6818.4371291978 -E_Fermi 1.3934674838 18.9590977576 +E_KohnSham -501.1703534793 -6818.7724759930 +E_Harris -501.1463688859 -6818.4461488585 +E_Fermi 1.3934632193 18.9590397359 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- -total magnetism (Bohr mag/cell) -1.07774e-10 -1.43332e-11 4.638 +total magnetism (Bohr mag/cell) 1.47169e-10 -4.11982e-12 4.638 absolute magnetism (Bohr mag/cell) = 4.63857 - Density error is 0.000214249691064 + Density error is 0.000208820867594 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1703508019 -6818.7724395641 -E_Harris -501.1599414297 -6818.6308127899 -E_Fermi 1.3934401295 18.9587255829 +E_KohnSham -501.1703529235 -6818.7724684311 +E_Harris -501.1614574039 -6818.6514386775 +E_Fermi 1.3934433113 18.9587688737 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- -total magnetism (Bohr mag/cell) 2.34849e-10 7.11453e-11 4.638 - absolute magnetism (Bohr mag/cell) = 4.63833 +total magnetism (Bohr mag/cell) -1.41959e-10 -4.48131e-11 4.638 + absolute magnetism (Bohr mag/cell) = 4.63829 - Density error is 5.7173860538e-05 + Density error is 9.60243412168e-05 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1703516237 -6818.7724507456 -E_Harris -501.1617188464 -6818.6549957850 -E_Fermi 1.3934513489 18.9588782303 +E_KohnSham -501.1703542800 -6818.7724868870 +E_Harris -501.1620382048 -6818.6593408791 +E_Fermi 1.3934444047 18.9587837496 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 14-------------------------------- -total magnetism (Bohr mag/cell) -5.89131e-10 -1.7942e-10 4.638 - absolute magnetism (Bohr mag/cell) = 4.63842 +total magnetism (Bohr mag/cell) -1.5086e-10 -3.31446e-11 4.638 + absolute magnetism (Bohr mag/cell) = 4.63834 - Density error is 3.98448542867e-05 + Density error is 2.02487163821e-05 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1703517716 -6818.7724527579 -E_Harris -501.1669568137 -6818.7262619857 -E_Fermi 1.3934887748 18.9593874359 +E_KohnSham -501.1703543083 -6818.7724872720 +E_Harris -501.1664646913 -6818.7195663175 +E_Fermi 1.3934790665 18.9592553483 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 15-------------------------------- -total magnetism (Bohr mag/cell) 5.71183e-11 -3.9007e-11 4.638 - absolute magnetism (Bohr mag/cell) = 4.63837 +total magnetism (Bohr mag/cell) 8.41237e-11 4.94185e-11 4.638 + absolute magnetism (Bohr mag/cell) = 4.63838 - Density error is 3.3162909553e-06 + Density error is 7.54334186154e-06 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- -E_KohnSham -501.1703518128 -6818.7724533182 -E_KS(sigma->0) -501.1084148540 -6817.9297577621 -E_Harris -501.1708109235 -6818.7786998404 -E_band -30.6277939687 -416.7125151439 -E_one_elec -204.4947172081 -2782.2933649294 -E_Hartree 122.6300257921 1668.4670966595 -E_xc -71.1148462619 -967.5671215555 +E_KohnSham -501.1703543488 -6818.7724878233 +E_KS(sigma->0) -501.1084210085 -6817.9298414989 +E_Harris -501.1703245475 -6818.7720823550 +E_band -30.6280036753 -416.7153683485 +E_one_elec -204.4951548438 -2782.2993192686 +E_Hartree 122.6305590484 1668.4743519835 +E_xc -71.1149436928 -967.5684471708 E_Ewald -348.0669522816 -4735.6938365232 -E_entropy(-TS) -0.1238739175 -1.6853911122 +E_entropy(-TS) -0.1238666806 -1.6852926489 E_descf 0.0000000000 0.0000000000 E_exx 0.0000000000 0.0000000000 -E_Fermi 1.3934817580 18.9592919679 +E_Fermi 1.3934797487 18.9592646298 ---------------------------------------------------------- charge density convergence is achieved - final etot is -6818.7724533 eV - EFERMI = 18.959291968 eV + final etot is -6818.7724878 eV + EFERMI = 18.95926463 eV STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 4 - 1/8 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (322 pws) - 1 -69.3210 0.125000 - 2 -69.1826 0.125000 - 3 -66.9021 0.125000 - 4 -66.7549 0.125000 - 5 -36.1539 0.125000 - 6 -35.8707 0.125000 - 7 -35.7167 0.125000 - 8 -35.4257 0.125000 - 9 -34.9845 0.125000 - 10 -34.6759 0.125000 + 1/8 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (156 pws) + 1 -69.3211 0.125000 + 2 -69.1828 0.125000 + 3 -66.9022 0.125000 + 4 -66.7550 0.125000 + 5 -36.1541 0.125000 + 6 -35.8708 0.125000 + 7 -35.7169 0.125000 + 8 -35.4259 0.125000 + 9 -34.9846 0.125000 + 10 -34.6760 0.125000 11 -33.2494 0.125000 12 -32.9295 0.125000 - 13 -32.8136 0.125000 - 14 -32.4856 0.125000 + 13 -32.8137 0.125000 + 14 -32.4857 0.125000 15 -32.4703 0.125000 - 16 -32.1362 0.125000 - 17 9.93819 0.125000 - 18 10.3468 0.125000 - 19 13.6872 0.125000 - 20 13.6873 0.125000 - 21 15.6811 0.125000 - 22 15.6817 0.125000 + 16 -32.1363 0.125000 + 17 9.93832 0.125000 + 18 10.3467 0.125000 + 19 13.6871 0.125000 + 20 13.6872 0.125000 + 21 15.6810 0.125000 + 22 15.6816 0.125000 23 16.2752 0.124996 - 24 16.3024 0.124995 - 25 16.3334 0.124994 - 26 17.5545 0.122688 - 27 17.5628 0.122618 - 28 18.3546 0.101923 + 24 16.3023 0.124995 + 25 16.3333 0.124994 + 26 17.5539 0.122693 + 27 17.5626 0.122619 + 28 18.3551 0.101898 29 18.3745 0.100924 - 30 18.4063 0.0992792 - 31 18.7420 0.0783148 - 32 18.7765 0.0758685 - 33 18.8111 0.0733843 - 34 20.4395 0.00174681 - 35 20.4407 0.00173939 - 36 21.0775 0.000103675 - 37 21.1132 8.63850e-05 - 38 21.1481 7.20788e-05 + 30 18.4064 0.0992703 + 31 18.7418 0.0783293 + 32 18.7764 0.0758749 + 33 18.8109 0.0733959 + 34 20.4394 0.00174777 + 35 20.4406 0.00173969 + 36 21.0776 0.000103648 + 37 21.1132 8.63832e-05 + 38 21.1481 7.20666e-05 39 28.2119 0.00000 - 40 28.2932 0.00000 - 41 28.4178 0.00000 - 42 28.8178 0.00000 - 43 28.9014 0.00000 - 44 28.9687 0.00000 - 45 34.3245 0.00000 - 46 34.3247 0.00000 - 47 35.7543 0.00000 - 48 35.7545 0.00000 + 40 28.2933 0.00000 + 41 28.4179 0.00000 + 42 28.8177 0.00000 + 43 28.9013 0.00000 + 44 28.9686 0.00000 + 45 34.3246 0.00000 + 46 34.3248 0.00000 + 47 35.7541 0.00000 + 48 35.7544 0.00000 49 39.6237 0.00000 - 50 40.7090 0.00000 - 51 47.1480 0.00000 - 52 47.1480 0.00000 + 50 40.7089 0.00000 + 51 47.1481 0.00000 + 52 47.1481 0.00000 - 2/8 kpoint (Cartesian) = 0.17650 0.0000 0.0000 (323 pws) - 1 -69.2464 0.125000 - 2 -69.2464 0.125000 + 2/8 kpoint (Cartesian) = 0.17650 0.0000 0.0000 (159 pws) + 1 -69.2466 0.125000 + 2 -69.2466 0.125000 3 -66.8227 0.125000 4 -66.8227 0.125000 - 5 -36.0417 0.125000 - 6 -36.0417 0.125000 - 7 -35.5705 0.125000 - 8 -35.5705 0.125000 - 9 -34.8613 0.125000 - 10 -34.8613 0.125000 + 5 -36.0419 0.125000 + 6 -36.0419 0.125000 + 7 -35.5707 0.125000 + 8 -35.5707 0.125000 + 9 -34.8615 0.125000 + 10 -34.8615 0.125000 11 -33.1217 0.125000 12 -33.1217 0.125000 - 13 -32.6467 0.125000 - 14 -32.6467 0.125000 - 15 -32.3373 0.125000 - 16 -32.3373 0.125000 - 17 13.7827 0.125000 - 18 13.7827 0.125000 - 19 14.5779 0.125000 - 20 14.5779 0.125000 - 21 15.5830 0.125000 - 22 15.5830 0.125000 - 23 16.7387 0.124939 - 24 16.7387 0.124939 - 25 16.7407 0.124938 - 26 16.7407 0.124938 - 27 17.5015 0.123099 - 28 17.5015 0.123099 - 29 17.9597 0.116391 - 30 17.9597 0.116391 - 31 18.7232 0.0796290 - 32 18.7232 0.0796290 - 33 18.7519 0.0776209 - 34 18.7519 0.0776209 - 35 18.8447 0.0709451 - 36 18.8447 0.0709451 - 37 19.7022 0.0168732 - 38 19.7022 0.0168732 - 39 21.3376 2.58155e-05 - 40 21.3376 2.58154e-05 - 41 35.7651 0.00000 - 42 35.7651 0.00000 + 13 -32.6468 0.125000 + 14 -32.6468 0.125000 + 15 -32.3374 0.125000 + 16 -32.3374 0.125000 + 17 13.7828 0.125000 + 18 13.7828 0.125000 + 19 14.5778 0.125000 + 20 14.5778 0.125000 + 21 15.5829 0.125000 + 22 15.5829 0.125000 + 23 16.7386 0.124939 + 24 16.7386 0.124939 + 25 16.7406 0.124938 + 26 16.7406 0.124938 + 27 17.5018 0.123097 + 28 17.5018 0.123097 + 29 17.9592 0.116404 + 30 17.9592 0.116404 + 31 18.7219 0.0797210 + 32 18.7219 0.0797209 + 33 18.7518 0.0776214 + 34 18.7518 0.0776213 + 35 18.8460 0.0708482 + 36 18.8460 0.0708481 + 37 19.7022 0.0168703 + 38 19.7022 0.0168703 + 39 21.3375 2.58253e-05 + 40 21.3375 2.58251e-05 + 41 35.7652 0.00000 + 42 35.7652 0.00000 43 35.7653 0.00000 44 35.7653 0.00000 - 45 36.2404 0.00000 - 46 36.2404 0.00000 - 47 36.6971 0.00000 - 48 36.6971 0.00000 + 45 36.2405 0.00000 + 46 36.2405 0.00000 + 47 36.6970 0.00000 + 48 36.6970 0.00000 49 36.6978 0.00000 50 36.6978 0.00000 - 51 37.3039 0.00000 - 52 37.3039 0.00000 + 51 37.3037 0.00000 + 52 37.3037 0.00000 - 3/8 kpoint (Cartesian) = 0.0000 0.17650 0.0000 (319 pws) - 1 -69.2464 0.125000 - 2 -69.2464 0.125000 + 3/8 kpoint (Cartesian) = 0.0000 0.17650 0.0000 (151 pws) + 1 -69.2466 0.125000 + 2 -69.2466 0.125000 3 -66.8227 0.125000 4 -66.8227 0.125000 - 5 -36.0417 0.125000 - 6 -36.0417 0.125000 - 7 -35.5705 0.125000 - 8 -35.5705 0.125000 - 9 -34.8613 0.125000 - 10 -34.8613 0.125000 + 5 -36.0419 0.125000 + 6 -36.0419 0.125000 + 7 -35.5707 0.125000 + 8 -35.5707 0.125000 + 9 -34.8615 0.125000 + 10 -34.8615 0.125000 11 -33.1217 0.125000 12 -33.1217 0.125000 - 13 -32.6467 0.125000 - 14 -32.6467 0.125000 - 15 -32.3373 0.125000 - 16 -32.3373 0.125000 - 17 13.7827 0.125000 - 18 13.7827 0.125000 - 19 14.5779 0.125000 - 20 14.5779 0.125000 - 21 15.5830 0.125000 - 22 15.5830 0.125000 - 23 16.7387 0.124939 - 24 16.7387 0.124939 - 25 16.7407 0.124938 - 26 16.7407 0.124938 - 27 17.5015 0.123099 - 28 17.5015 0.123099 - 29 17.9597 0.116391 - 30 17.9597 0.116391 - 31 18.7232 0.0796290 - 32 18.7232 0.0796290 - 33 18.7519 0.0776209 - 34 18.7519 0.0776209 - 35 18.8447 0.0709451 - 36 18.8447 0.0709451 - 37 19.7022 0.0168732 - 38 19.7022 0.0168732 - 39 21.3376 2.58155e-05 - 40 21.3376 2.58154e-05 - 41 35.7651 0.00000 - 42 35.7651 0.00000 + 13 -32.6468 0.125000 + 14 -32.6468 0.125000 + 15 -32.3374 0.125000 + 16 -32.3374 0.125000 + 17 13.7828 0.125000 + 18 13.7828 0.125000 + 19 14.5778 0.125000 + 20 14.5778 0.125000 + 21 15.5829 0.125000 + 22 15.5829 0.125000 + 23 16.7386 0.124939 + 24 16.7386 0.124939 + 25 16.7406 0.124938 + 26 16.7406 0.124938 + 27 17.5018 0.123097 + 28 17.5018 0.123097 + 29 17.9592 0.116404 + 30 17.9592 0.116404 + 31 18.7219 0.0797210 + 32 18.7219 0.0797209 + 33 18.7518 0.0776214 + 34 18.7518 0.0776213 + 35 18.8460 0.0708482 + 36 18.8460 0.0708481 + 37 19.7022 0.0168703 + 38 19.7022 0.0168703 + 39 21.3375 2.58253e-05 + 40 21.3375 2.58251e-05 + 41 35.7652 0.00000 + 42 35.7652 0.00000 43 35.7653 0.00000 44 35.7653 0.00000 - 45 36.2404 0.00000 - 46 36.2404 0.00000 - 47 36.6971 0.00000 - 48 36.6971 0.00000 + 45 36.2405 0.00000 + 46 36.2405 0.00000 + 47 36.6970 0.00000 + 48 36.6970 0.00000 49 36.6978 0.00000 50 36.6978 0.00000 - 51 37.3039 0.00000 - 52 37.3039 0.00000 - - 4/8 kpoint (Cartesian) = 0.17650 0.17650 0.0000 (321 pws) - 1 -69.2411 0.125000 - 2 -69.2411 0.125000 - 3 -66.8165 0.125000 - 4 -66.8165 0.125000 - 5 -36.0981 0.125000 - 6 -36.0981 0.125000 - 7 -35.5680 0.125000 - 8 -35.5680 0.125000 - 9 -34.8582 0.125000 - 10 -34.8582 0.125000 + 51 37.3037 0.00000 + 52 37.3037 0.00000 + + 4/8 kpoint (Cartesian) = 0.17650 0.17650 0.0000 (157 pws) + 1 -69.2412 0.125000 + 2 -69.2412 0.125000 + 3 -66.8166 0.125000 + 4 -66.8166 0.125000 + 5 -36.0982 0.125000 + 6 -36.0982 0.125000 + 7 -35.5682 0.125000 + 8 -35.5682 0.125000 + 9 -34.8584 0.125000 + 10 -34.8584 0.125000 11 -33.2020 0.125000 12 -33.2020 0.125000 - 13 -32.6406 0.125000 - 14 -32.6406 0.125000 - 15 -32.3130 0.125000 - 16 -32.3130 0.125000 + 13 -32.6407 0.125000 + 14 -32.6407 0.125000 + 15 -32.3131 0.125000 + 16 -32.3131 0.125000 17 13.5847 0.125000 18 13.5847 0.125000 - 19 15.0482 0.125000 - 20 15.0482 0.125000 - 21 15.1917 0.125000 - 22 15.1917 0.125000 - 23 17.0699 0.124686 - 24 17.0699 0.124686 - 25 17.6165 0.122115 - 26 17.6165 0.122115 - 27 17.7613 0.120296 - 28 17.7613 0.120296 - 29 18.8957 0.0672030 - 30 18.8957 0.0672029 - 31 19.0487 0.0559001 - 32 19.0487 0.0559001 - 33 19.2596 0.0409762 - 34 19.2596 0.0409762 - 35 20.2891 0.00301910 - 36 20.2891 0.00301909 - 37 20.6970 0.000616972 - 38 20.6970 0.000616971 - 39 21.4150 1.66192e-05 - 40 21.4150 1.66192e-05 + 19 15.0481 0.125000 + 20 15.0481 0.125000 + 21 15.1916 0.125000 + 22 15.1916 0.125000 + 23 17.0695 0.124687 + 24 17.0695 0.124687 + 25 17.6167 0.122112 + 26 17.6167 0.122112 + 27 17.7612 0.120298 + 28 17.7612 0.120298 + 29 18.8958 0.0671897 + 30 18.8958 0.0671897 + 31 19.0486 0.0559015 + 32 19.0486 0.0559015 + 33 19.2595 0.0409851 + 34 19.2595 0.0409851 + 35 20.2890 0.00302056 + 36 20.2890 0.00302055 + 37 20.6969 0.000617171 + 38 20.6969 0.000617167 + 39 21.4150 1.66121e-05 + 40 21.4150 1.66121e-05 41 25.9320 0.00000 42 25.9320 0.00000 - 43 27.4630 0.00000 - 44 27.4630 0.00000 - 45 37.9084 0.00000 - 46 37.9084 0.00000 - 47 38.4873 0.00000 - 48 38.4873 0.00000 - 49 38.8016 0.00000 - 50 38.8016 0.00000 - 51 39.5743 0.00000 - 52 39.5743 0.00000 - - 5/8 kpoint (Cartesian) = 0.0000 0.0000 0.17650 (330 pws) - 1 -69.2464 0.125000 - 2 -69.2464 0.125000 + 43 27.4629 0.00000 + 44 27.4629 0.00000 + 45 37.9085 0.00000 + 46 37.9085 0.00000 + 47 38.4872 0.00000 + 48 38.4872 0.00000 + 49 38.8015 0.00000 + 50 38.8015 0.00000 + 51 39.5742 0.00000 + 52 39.5742 0.00000 + + 5/8 kpoint (Cartesian) = 0.0000 0.0000 0.17650 (160 pws) + 1 -69.2466 0.125000 + 2 -69.2466 0.125000 3 -66.8227 0.125000 4 -66.8227 0.125000 - 5 -36.0119 0.125000 - 6 -36.0119 0.125000 - 7 -35.6305 0.125000 - 8 -35.6305 0.125000 - 9 -34.8256 0.125000 - 10 -34.8256 0.125000 + 5 -36.0121 0.125000 + 6 -36.0120 0.125000 + 7 -35.6307 0.125000 + 8 -35.6307 0.125000 + 9 -34.8257 0.125000 + 10 -34.8257 0.125000 11 -33.0924 0.125000 12 -33.0924 0.125000 - 13 -32.7208 0.125000 - 14 -32.7208 0.125000 - 15 -32.2980 0.125000 - 16 -32.2980 0.125000 - 17 13.7827 0.125000 - 18 13.7827 0.125000 - 19 14.5778 0.125000 - 20 14.5778 0.125000 + 13 -32.7209 0.125000 + 14 -32.7209 0.125000 + 15 -32.2981 0.125000 + 16 -32.2981 0.125000 + 17 13.7828 0.125000 + 18 13.7828 0.125000 + 19 14.5777 0.125000 + 20 14.5777 0.125000 21 15.5827 0.125000 22 15.5827 0.125000 - 23 16.7085 0.124948 - 24 16.7085 0.124948 + 23 16.7084 0.124948 + 24 16.7084 0.124948 25 16.7716 0.124927 26 16.7716 0.124927 - 27 17.5085 0.123048 - 28 17.5085 0.123048 - 29 17.9532 0.116550 - 30 17.9532 0.116550 - 31 18.6802 0.0825924 - 32 18.6802 0.0825924 - 33 18.7841 0.0753278 - 34 18.7841 0.0753278 - 35 18.8551 0.0701831 - 36 18.8551 0.0701830 - 37 19.7022 0.0168716 - 38 19.7022 0.0168716 - 39 21.3370 2.59058e-05 - 40 21.3370 2.59058e-05 + 27 17.5084 0.123049 + 28 17.5084 0.123049 + 29 17.9531 0.116553 + 30 17.9531 0.116553 + 31 18.6782 0.0827218 + 32 18.6782 0.0827217 + 33 18.7841 0.0753252 + 34 18.7841 0.0753251 + 35 18.8570 0.0700447 + 36 18.8570 0.0700446 + 37 19.7022 0.0168715 + 38 19.7022 0.0168715 + 39 21.3369 2.59247e-05 + 40 21.3369 2.59245e-05 41 35.6908 0.00000 42 35.6908 0.00000 - 43 35.8547 0.00000 - 44 35.8547 0.00000 - 45 36.2401 0.00000 - 46 36.2401 0.00000 - 47 36.6066 0.00000 - 48 36.6066 0.00000 + 43 35.8548 0.00000 + 44 35.8548 0.00000 + 45 36.2402 0.00000 + 46 36.2402 0.00000 + 47 36.6065 0.00000 + 48 36.6065 0.00000 49 36.7739 0.00000 50 36.7739 0.00000 - 51 37.3038 0.00000 - 52 37.3038 0.00000 - - 6/8 kpoint (Cartesian) = 0.17650 0.0000 0.17650 (326 pws) - 1 -69.2411 0.125000 - 2 -69.2411 0.125000 - 3 -66.8165 0.125000 - 4 -66.8165 0.125000 - 5 -36.0769 0.125000 - 6 -36.0769 0.125000 - 7 -35.6136 0.125000 - 8 -35.6136 0.125000 - 9 -34.8313 0.125000 - 10 -34.8313 0.125000 + 51 37.3036 0.00000 + 52 37.3036 0.00000 + + 6/8 kpoint (Cartesian) = 0.17650 0.0000 0.17650 (156 pws) + 1 -69.2412 0.125000 + 2 -69.2412 0.125000 + 3 -66.8166 0.125000 + 4 -66.8166 0.125000 + 5 -36.0771 0.125000 + 6 -36.0771 0.125000 + 7 -35.6138 0.125000 + 8 -35.6138 0.125000 + 9 -34.8314 0.125000 + 10 -34.8314 0.125000 11 -33.1662 0.125000 12 -33.1662 0.125000 - 13 -32.7193 0.125000 - 14 -32.7193 0.125000 - 15 -32.2726 0.125000 - 16 -32.2726 0.125000 - 17 13.5847 0.125000 - 18 13.5847 0.125000 - 19 15.0482 0.125000 - 20 15.0482 0.125000 - 21 15.1916 0.125000 - 22 15.1916 0.125000 - 23 17.0727 0.124682 - 24 17.0727 0.124682 - 25 17.6224 0.122055 - 26 17.6224 0.122055 - 27 17.7511 0.120450 - 28 17.7511 0.120450 - 29 18.8956 0.0672075 - 30 18.8956 0.0672075 - 31 19.0506 0.0557558 - 32 19.0506 0.0557558 - 33 19.2596 0.0409793 - 34 19.2596 0.0409793 - 35 20.2923 0.00298537 - 36 20.2923 0.00298537 - 37 20.6928 0.000628044 - 38 20.6928 0.000628043 - 39 21.4158 1.65395e-05 - 40 21.4158 1.65395e-05 + 13 -32.7194 0.125000 + 14 -32.7194 0.125000 + 15 -32.2727 0.125000 + 16 -32.2727 0.125000 + 17 13.5846 0.125000 + 18 13.5846 0.125000 + 19 15.0481 0.125000 + 20 15.0481 0.125000 + 21 15.1915 0.125000 + 22 15.1915 0.125000 + 23 17.0724 0.124682 + 24 17.0724 0.124682 + 25 17.6224 0.122054 + 26 17.6224 0.122054 + 27 17.7510 0.120451 + 28 17.7510 0.120451 + 29 18.8958 0.0671946 + 30 18.8958 0.0671946 + 31 19.0506 0.0557599 + 32 19.0506 0.0557599 + 33 19.2594 0.0409884 + 34 19.2594 0.0409884 + 35 20.2923 0.00298569 + 36 20.2923 0.00298569 + 37 20.6927 0.000628293 + 38 20.6927 0.000628289 + 39 21.4158 1.65358e-05 + 40 21.4158 1.65358e-05 41 25.9319 0.00000 42 25.9319 0.00000 - 43 27.4631 0.00000 - 44 27.4631 0.00000 - 45 37.9064 0.00000 - 46 37.9064 0.00000 - 47 38.4954 0.00000 - 48 38.4954 0.00000 + 43 27.4630 0.00000 + 44 27.4630 0.00000 + 45 37.9065 0.00000 + 46 37.9065 0.00000 + 47 38.4953 0.00000 + 48 38.4953 0.00000 49 38.7943 0.00000 50 38.7943 0.00000 - 51 39.5754 0.00000 - 52 39.5754 0.00000 - - 7/8 kpoint (Cartesian) = 0.0000 0.17650 0.17650 (326 pws) - 1 -69.2411 0.125000 - 2 -69.2411 0.125000 - 3 -66.8165 0.125000 - 4 -66.8165 0.125000 - 5 -36.0769 0.125000 - 6 -36.0769 0.125000 - 7 -35.6136 0.125000 - 8 -35.6136 0.125000 - 9 -34.8313 0.125000 - 10 -34.8313 0.125000 + 51 39.5753 0.00000 + 52 39.5753 0.00000 + + 7/8 kpoint (Cartesian) = 0.0000 0.17650 0.17650 (154 pws) + 1 -69.2412 0.125000 + 2 -69.2412 0.125000 + 3 -66.8166 0.125000 + 4 -66.8166 0.125000 + 5 -36.0771 0.125000 + 6 -36.0771 0.125000 + 7 -35.6138 0.125000 + 8 -35.6138 0.125000 + 9 -34.8314 0.125000 + 10 -34.8314 0.125000 11 -33.1662 0.125000 12 -33.1662 0.125000 - 13 -32.7193 0.125000 - 14 -32.7193 0.125000 - 15 -32.2726 0.125000 - 16 -32.2726 0.125000 - 17 13.5847 0.125000 - 18 13.5847 0.125000 - 19 15.0482 0.125000 - 20 15.0482 0.125000 - 21 15.1916 0.125000 - 22 15.1916 0.125000 - 23 17.0727 0.124682 - 24 17.0727 0.124682 - 25 17.6224 0.122055 - 26 17.6224 0.122055 - 27 17.7511 0.120450 - 28 17.7511 0.120450 - 29 18.8956 0.0672075 - 30 18.8956 0.0672075 - 31 19.0506 0.0557558 - 32 19.0506 0.0557558 - 33 19.2596 0.0409793 - 34 19.2596 0.0409793 - 35 20.2923 0.00298537 - 36 20.2923 0.00298537 - 37 20.6928 0.000628044 - 38 20.6928 0.000628043 - 39 21.4158 1.65395e-05 - 40 21.4158 1.65395e-05 + 13 -32.7194 0.125000 + 14 -32.7194 0.125000 + 15 -32.2727 0.125000 + 16 -32.2727 0.125000 + 17 13.5846 0.125000 + 18 13.5846 0.125000 + 19 15.0481 0.125000 + 20 15.0481 0.125000 + 21 15.1915 0.125000 + 22 15.1915 0.125000 + 23 17.0724 0.124682 + 24 17.0724 0.124682 + 25 17.6224 0.122054 + 26 17.6224 0.122054 + 27 17.7510 0.120451 + 28 17.7510 0.120451 + 29 18.8958 0.0671946 + 30 18.8958 0.0671946 + 31 19.0506 0.0557599 + 32 19.0506 0.0557599 + 33 19.2594 0.0409884 + 34 19.2594 0.0409884 + 35 20.2923 0.00298569 + 36 20.2923 0.00298569 + 37 20.6927 0.000628293 + 38 20.6927 0.000628289 + 39 21.4158 1.65358e-05 + 40 21.4158 1.65358e-05 41 25.9319 0.00000 42 25.9319 0.00000 - 43 27.4631 0.00000 - 44 27.4631 0.00000 - 45 37.9064 0.00000 - 46 37.9064 0.00000 - 47 38.4954 0.00000 - 48 38.4954 0.00000 + 43 27.4630 0.00000 + 44 27.4630 0.00000 + 45 37.9065 0.00000 + 46 37.9065 0.00000 + 47 38.4953 0.00000 + 48 38.4953 0.00000 49 38.7943 0.00000 50 38.7943 0.00000 - 51 39.5754 0.00000 - 52 39.5754 0.00000 - - 8/8 kpoint (Cartesian) = 0.17650 0.17650 0.17650 (306 pws) - 1 -69.2361 0.125000 - 2 -69.2361 0.125000 - 3 -66.8105 0.125000 - 4 -66.8105 0.125000 - 5 -36.0633 0.125000 - 6 -36.0633 0.125000 - 7 -35.6238 0.125000 - 8 -35.6238 0.125000 - 9 -34.8865 0.125000 - 10 -34.8865 0.125000 + 51 39.5753 0.00000 + 52 39.5753 0.00000 + + 8/8 kpoint (Cartesian) = 0.17650 0.17650 0.17650 (148 pws) + 1 -69.2362 0.125000 + 2 -69.2362 0.125000 + 3 -66.8106 0.125000 + 4 -66.8106 0.125000 + 5 -36.0634 0.125000 + 6 -36.0634 0.125000 + 7 -35.6240 0.125000 + 8 -35.6240 0.125000 + 9 -34.8866 0.125000 + 10 -34.8866 0.125000 11 -33.1485 0.125000 12 -33.1485 0.125000 - 13 -32.7106 0.125000 - 14 -32.7106 0.125000 + 13 -32.7107 0.125000 + 14 -32.7107 0.125000 15 -32.3658 0.125000 16 -32.3658 0.125000 17 15.3001 0.125000 18 15.3001 0.125000 19 15.3090 0.125000 20 15.3090 0.125000 - 21 15.3184 0.125000 - 22 15.3184 0.125000 - 23 16.8770 0.124876 - 24 16.8770 0.124876 + 21 15.3183 0.125000 + 22 15.3183 0.125000 + 23 16.8767 0.124876 + 24 16.8767 0.124876 25 16.8814 0.124873 26 16.8814 0.124873 - 27 16.8820 0.124873 - 28 16.8820 0.124873 + 27 16.8819 0.124873 + 28 16.8819 0.124873 29 17.7879 0.119877 30 17.7879 0.119877 - 31 17.7891 0.119858 - 32 17.7891 0.119858 - 33 20.7380 0.000516310 - 34 20.7380 0.000516309 - 35 20.7384 0.000515332 - 36 20.7384 0.000515331 + 31 17.7892 0.119855 + 32 17.7892 0.119855 + 33 20.7379 0.000516488 + 34 20.7379 0.000516485 + 35 20.7384 0.000515376 + 36 20.7384 0.000515373 37 27.1327 0.00000 38 27.1327 0.00000 39 27.1657 0.00000 40 27.1657 0.00000 - 41 27.2002 0.00000 - 42 27.2002 0.00000 - 43 28.2909 0.00000 - 44 28.2909 0.00000 - 45 28.3178 0.00000 - 46 28.3178 0.00000 - 47 28.3435 0.00000 - 48 28.3435 0.00000 + 41 27.2003 0.00000 + 42 27.2003 0.00000 + 43 28.2908 0.00000 + 44 28.2908 0.00000 + 45 28.3177 0.00000 + 46 28.3177 0.00000 + 47 28.3434 0.00000 + 48 28.3434 0.00000 49 29.2922 0.00000 50 29.2922 0.00000 51 30.1274 0.00000 @@ -1038,7 +1056,7 @@ E_Fermi 1.3934817580 18.9592919679 -------------------------------------------- - !FINAL_ETOT_IS -6818.772453318151 eV + !FINAL_ETOT_IS -6818.772487823327 eV -------------------------------------------- @@ -1046,33 +1064,33 @@ TIME STATISTICS ------------------------------------------------------------------------------------ CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) ------------------------------------------------------------------------------------ - total 226.96 9 25.22 100.00 -Driver reading 0.01 1 0.01 0.00 -Input Init 0.01 1 0.01 0.00 + total 115.36 9 12.82 100.00 +Driver reading 0.04 1 0.04 0.03 +Input Init 0.03 1 0.03 0.02 Input_Conv Convert 0.00 1 0.00 0.00 -Driver driver_line 226.95 1 226.95 100.00 +Driver driver_line 115.32 1 115.32 99.97 UnitCell check_tau 0.00 1 0.00 0.00 -PW_Basis setuptransform 0.20 1 0.20 0.09 +PW_Basis setuptransform 0.01 1 0.01 0.01 PW_Basis distributeg 0.00 1 0.00 0.00 mymath heapsort 0.00 3 0.00 0.00 -PW_Basis_K setuptransform 0.05 1 0.05 0.02 +PW_Basis_K setuptransform 0.01 1 0.01 0.00 PW_Basis_K distributeg 0.00 1 0.00 0.00 PW_Basis setup_struc_factor 0.00 1 0.00 0.00 -ORB_control read_orb_first 0.28 1 0.28 0.12 -LCAO_Orbitals Read_Orbitals 0.28 1 0.28 0.12 -NOrbital_Lm extra_uniform 0.01 9 0.00 0.00 +ORB_control read_orb_first 0.09 1 0.09 0.08 +LCAO_Orbitals Read_Orbitals 0.09 1 0.09 0.08 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 -Sphbes Spherical_Bessel 0.04 10284 0.00 0.02 +Sphbes Spherical_Bessel 0.04 10252 0.00 0.03 ppcell_vl init_vloc 0.01 1 0.01 0.00 -Ions opt_ions 226.19 1 226.19 99.66 -ESolver_KS_LCAO Run 226.19 1 226.19 99.66 -ESolver_KS_LCAO beforescf 0.14 1 0.14 0.06 -ESolver_KS_LCAO beforesolver 0.11 1 0.11 0.05 -ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.01 +Ions opt_ions 114.91 1 114.91 99.61 +ESolver_KS_LCAO Run 114.91 1 114.91 99.61 +ESolver_KS_LCAO beforescf 0.12 1 0.12 0.10 +ESolver_KS_LCAO beforesolver 0.10 1 0.10 0.08 +ESolver_KS_LCAO set_matrix_grid 0.04 1 0.04 0.03 atom_arrange search 0.00 1 0.00 0.00 -Grid_Technique init 0.03 1 0.03 0.01 -Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Grid_Technique init 0.03 1 0.03 0.03 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.01 Record_adj for_2d 0.00 1 0.00 0.00 Grid_Driver Find_atom 0.00 50 0.00 0.00 LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 @@ -1080,80 +1098,87 @@ Veff initialize_HR 0.00 1 0.00 0. OverlapNew initialize_SR 0.00 1 0.00 0.00 EkineticNew initialize_HR 0.00 1 0.00 0.00 NonlocalNew initialize_HR 0.00 1 0.00 0.00 -Charge set_rho_core 0.01 1 0.01 0.00 -PW_Basis recip2real 0.03 198 0.00 0.01 +Charge set_rho_core 0.01 1 0.01 0.01 +PW_Basis recip2real 0.03 198 0.00 0.02 PW_Basis gathers_scatterp 0.01 198 0.00 0.01 -Charge atomic_rho 0.01 1 0.01 0.00 +Charge atomic_rho 0.01 1 0.01 0.01 Potential init_pot 0.01 1 0.01 0.01 -Potential update_from_charge 0.19 16 0.01 0.08 +Potential update_from_charge 0.10 16 0.01 0.09 Potential cal_fixed_v 0.00 1 0.00 0.00 PotLocal cal_fixed_v 0.00 1 0.00 0.00 -Potential cal_v_eff 0.19 16 0.01 0.08 +Potential cal_v_eff 0.10 16 0.01 0.09 H_Hartree_pw v_hartree 0.01 16 0.00 0.00 -PW_Basis real2recip 0.03 176 0.00 0.01 +PW_Basis real2recip 0.02 176 0.00 0.02 PW_Basis gatherp_scatters 0.01 176 0.00 0.01 -PotXC cal_v_eff 0.18 16 0.01 0.08 -XC_Functional v_xc 0.18 16 0.01 0.08 +PotXC cal_v_eff 0.09 16 0.01 0.08 +XC_Functional v_xc 0.09 16 0.01 0.08 +Potential interpolate_vrs 0.00 16 0.00 0.00 H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 -HSolverLCAO solve 213.55 793 0.27 94.09 -HamiltLCAO updateHk 107.06 6344 0.02 47.17 -OperatorLCAO init 90.59 25376 0.00 39.91 -Veff contributeHR 88.45 15 5.90 38.97 -Gint_interface cal_gint 147.83 75 1.97 65.14 -Gint_interface cal_gint_vlocal 84.00 60 1.40 37.01 -Gint_Tools cal_psir_ylm 8.96 21600 0.00 3.95 -Gint_k transfer_pvpR 4.44 15 0.30 1.96 -OverlapNew calculate_SR 0.27 1 0.27 0.12 -OverlapNew contributeHk 7.52 6344 0.00 3.31 -EkineticNew contributeHR 0.27 15 0.02 0.12 -EkineticNew calculate_HR 0.27 1 0.27 0.12 -NonlocalNew contributeHR 1.80 15 0.12 0.79 -NonlocalNew calculate_HR 1.77 1 1.77 0.78 -OperatorScLambda contributeHk 1.29 6344 0.00 0.57 -SpinConstrain cal_h_lambda 1.23 6344 0.00 0.54 -OperatorLCAO contributeHk 7.35 6344 0.00 3.24 -HSolverLCAO hamiltSolvePsiK 38.25 6344 0.01 16.85 -DiagoElpa elpa_solve 34.86 6344 0.01 15.36 -ElecStateLCAO psiToRho 67.05 15 4.47 29.54 -elecstate cal_dm 0.93 793 0.00 0.41 -psiMulPsiMpi pdgemm 0.89 6344 0.00 0.39 -DensityMatrix cal_DMR 0.13 15 0.01 0.06 - Local_Orbital_wfc wfc_2d_to_grid 1.11 6352 0.00 0.49 -Gint transfer_DMR 1.15 15 0.08 0.51 -Gint_interface cal_gint_rho 63.83 15 4.26 28.12 -HamiltLCAO updateSk 7.56 6480 0.00 3.33 +HSolverLCAO solve 108.49 739 0.15 94.04 +HamiltLCAO updateHk 47.81 5912 0.01 41.44 +OperatorLCAO init 40.33 23648 0.00 34.96 +Veff contributeHR 39.38 15 2.63 34.13 +Gint_interface cal_gint 64.95 75 0.87 56.30 +Gint_interface cal_gint_vlocal 36.81 60 0.61 31.91 +Gint_Tools cal_psir_ylm 3.40 10800 0.00 2.95 +Gint_k transfer_pvpR 2.57 15 0.17 2.22 +OverlapNew calculate_SR 0.13 1 0.13 0.11 +OverlapNew contributeHk 3.54 5912 0.00 3.07 +EkineticNew contributeHR 0.13 15 0.01 0.11 +EkineticNew calculate_HR 0.13 1 0.13 0.11 +NonlocalNew contributeHR 0.79 15 0.05 0.68 +NonlocalNew calculate_HR 0.77 1 0.77 0.67 +OperatorScLambda contributeHk 0.54 5912 0.00 0.46 +SpinConstrain cal_h_lambda 0.51 5912 0.00 0.44 +OperatorLCAO contributeHk 3.24 5912 0.00 2.81 +HSolverLCAO hamiltSolvePsiK 29.46 5912 0.00 25.54 +DiagoElpa elpa_solve 27.33 5912 0.00 23.69 +ElecStateLCAO psiToRho 29.60 15 1.97 25.66 +elecstate cal_dm 0.62 739 0.00 0.54 +psiMulPsiMpi pdgemm 0.60 5912 0.00 0.52 +DensityMatrix cal_DMR 0.07 15 0.00 0.06 + Local_Orbital_wfc wfc_2d_to_grid 1.55 5920 0.00 1.35 +Gint transfer_DMR 0.84 15 0.06 0.73 +Gint_interface cal_gint_rho 28.14 15 1.88 24.39 +HamiltLCAO updateSk 3.54 6048 0.00 3.07 Charge_Mixing get_drho 0.00 15 0.00 0.00 -Charge mix_rho 0.02 14 0.00 0.01 -Charge Pulay_mixing 0.01 14 0.00 0.00 -SpinConstrain cal_mw_from_lambda 148.64 778 0.19 65.49 -ModuleIO write_istate_info 0.00 1 0.00 0.00 +Charge mix_rho 0.01 14 0.00 0.01 +Charge Pulay_mixing 0.00 14 0.00 0.00 +SpinConstrain cal_mw_from_lambda 80.21 724 0.11 69.53 +ModuleIO write_istate_info 0.01 1 0.01 0.01 ------------------------------------------------------------------------------------ NAME---------------|MEMORY(MB)-------- - total 1057. - Gint::hRGintCd 292.8 - Gint::DMRGint 147.1 - Gint::DMRGint_full 146.5 - pvpR_reduced 146.3 - LOC::DM_R 146.3 - HamiltLCAO::hR 37.32 - HamiltLCAO::sR 36.78 - DensityMatrix::DMR 18.77 -TwoCenterTable: Nonlocal 17.48 -TwoCenterTable: Kinetic 14.35 -TwoCenterTable: Overlap 14.35 - meshball_pos 10.49 - GT::index2normal 6.268 - GT::index2ucell 6.268 - FFT::grid 1.661 - Chg::rho 1.582 - Chg::rho_save 1.518 - Pot::veff 1.424 - DensityMatrix::DMK 1.187 - Grid::AtomLink 1.043 + total 1568. + Gint::hRGintCd 439.2 + Gint::DMRGint 220.7 + Gint::DMRGint_full 219.8 + pvpR_reduced 219.4 + LOC::DM_R 219.4 +TwoCenterTable: Nonlocal 34.97 +TwoCenterTable: Kinetic 28.69 +TwoCenterTable: Overlap 28.69 + HamiltLCAO::hR 28.49 + HamiltLCAO::sR 28.08 + GT::index2ucell 18.31 + meshball_pos 15.74 + DensityMatrix::DMR 14.40 + GT::index2normal 9.402 + GT::bcell_start 9.046 + SLTK::Epd_atom_info 5.854 + GT::which_atom 5.010 + Grid::AtomLink 4.840 + Pot::veff_smooth 1.993 + RealGauntTable 1.889 + FFT::grid 1.819 + Pot::veff 1.627 + DensityMatrix::DMK 1.424 + Chg::rho 1.424 + Chg::rho_save 1.424 + LOWF::wfc_k_grid 1.028 ------------- < 1.0 MB has been ignored ---------------- ---------------------------------------------------------- - Start Time : Mon Oct 30 05:50:28 2023 - Finish Time : Mon Oct 30 05:54:15 2023 - Total Time : 0 h 3 mins 47 secs + Start Time : Thu Nov 16 17:35:32 2023 + Finish Time : Thu Nov 16 17:37:27 2023 + Total Time : 0 h 1 mins 55 secs diff --git a/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/scf.output.ref b/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/scf.output.ref index 27dfb29a00..7f88acae62 100644 --- a/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/scf.output.ref +++ b/examples/noncollinear/BCC_Fe_NC_deltaspin/reference/scf.output.ref @@ -1,5 +1,5 @@ - ABACUS v3.4.1 + ABACUS v3.4.2 Atomic-orbital Based Ab-initio Computation at UStc @@ -7,10 +7,11 @@ Documentation: https://abacus.deepmodeling.com/ Repository: https://github.com/abacusmodeling/abacus-develop https://github.com/deepmodeling/abacus-develop - Commit: unknown + Commit: 7461b0f47 (Thu Nov 16 16:48:37 2023 +0800) - Mon Oct 30 05:50:28 2023 + Thu Nov 16 17:35:32 2023 MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 @@ -20,13 +21,13 @@ UNIFORM GRID DIM : 36 * 36 * 36 UNIFORM GRID DIM(BIG) : 12 * 12 * 12 - DONE(0.286605 SEC) : SETUP UNITCELL - DONE(0.290652 SEC) : INIT K-POINTS + DONE(0.143474 SEC) : SETUP UNITCELL + DONE(0.157622 SEC) : INIT K-POINTS --------------------------------------------------------- Self-consistent calculations for electrons --------------------------------------------------------- SPIN KPOINTS PROCESSORS NBASE - 4 8 8 108 + 4 8 16 108 --------------------------------------------------------- Use Systematically Improvable Atomic bases --------------------------------------------------------- @@ -35,719 +36,692 @@ --------------------------------------------------------- Initial plane wave basis and FFT box --------------------------------------------------------- - DONE(0.33853 SEC) : INIT PLANEWAVE + DONE(0.163555 SEC) : INIT PLANEWAVE ------------------------------------------- SELF-CONSISTENT : ------------------------------------------- START CHARGE : atomic - DONE(0.906932 SEC) : INIT SCF + DONE(0.551364 SEC) : INIT SCF ITER ETOT(eV) EDIFF(eV) DRHO TIME(s) - GE1 -6.817397e+03 0.000000e+00 1.052e-01 1.287e+01 + GE1 -6.817397e+03 0.000000e+00 1.055e-01 5.867e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +ATOM 1 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 initial spin: -0.0000000000000000e+00 0.0000000000000000e+00 3.5660901073951492e+00 -0.0000000000000000e+00 0.0000000000000000e+00 3.5660901073963487e+00 +ATOM 1 0.0000000000e+00 0.0000000000e+00 3.5660901074e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 3.5660901074e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 1 -- 1 RMS =7.2000780920865504e-01 -Reach limitation of current step ( maximum gradient < 1.2245128200000000e+01 in atom type 0 ), exit. -Step (Outer -- Inner) = 1 -- 2 RMS =7.5376447461167584e-01 -alpha after restrict = -2.2978673919314212e+00 -boundary after = 3.0000000000000000e+00 -Step (Outer -- Inner) = 1 -- 3 RMS =9.9602445022990505e-01 -Step (Outer -- Inner) = 1 -- 4 RMS =3.9599818777205448e-02 -Step (Outer -- Inner) = 1 -- 5 RMS =1.2660625273298483e-03 -Step (Outer -- Inner) = 1 -- 6 RMS =2.4564694387603817e-04 -Step (Outer -- Inner) = 1 -- 7 RMS =2.4537017468004334e-04 -Step (Outer -- Inner) = 1 -- 8 RMS =2.4450792178692975e-04 -Step (Outer -- Inner) = 1 -- 9 RMS =2.1528761838011734e-05 -Step (Outer -- Inner) = 1 -- 10 RMS =6.1780133806899827e-07 -Step (Outer -- Inner) = 1 -- 11 RMS =6.0080178585103946e-07 -Step (Outer -- Inner) = 1 -- 12 RMS =5.7197729335121405e-07 -Step (Outer -- Inner) = 1 -- 13 RMS =5.5614999521088362e-07 -Step (Outer -- Inner) = 1 -- 14 RMS =4.9821425563821877e-07 -Step (Outer -- Inner) = 1 -- 15 RMS =4.8356475975671475e-07 -Step (Outer -- Inner) = 1 -- 16 RMS =4.1563864463759938e-07 -Step (Outer -- Inner) = 1 -- 17 RMS =3.7713246406003566e-07 -Step (Outer -- Inner) = 1 -- 18 RMS =2.8853608671565444e-07 -Step (Outer -- Inner) = 1 -- 19 RMS =2.8788774333915484e-07 -Step (Outer -- Inner) = 1 -- 20 RMS =2.7481028168758669e-07 -Step (Outer -- Inner) = 1 -- 21 RMS =2.1995334031248295e-07 -Step (Outer -- Inner) = 1 -- 22 RMS =2.0960511232710127e-07 -Step (Outer -- Inner) = 1 -- 23 RMS =1.6617428597134667e-07 -Step (Outer -- Inner) = 1 -- 24 RMS =1.5722418455729756e-07 -Step (Outer -- Inner) = 1 -- 25 RMS =1.2360158941954560e-07 -Step (Outer -- Inner) = 1 -- 26 RMS =1.2055561706461135e-07 -Step (Outer -- Inner) = 1 -- 27 RMS =9.5514403212786082e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 1 -- 1 RMS = 7.2000780921e-01 +Reach limitation of current step ( maximum gradient < 1.2245128200e+01 in atom type 0 ), exit. +Step (Outer -- Inner) = 1 -- 2 RMS = 7.5376425691e-01 +alpha after restrict = -2.2978680556e+00 +boundary after = 3.0000000000e+00 +Step (Outer -- Inner) = 1 -- 3 RMS = 9.9616390233e-01 +Step (Outer -- Inner) = 1 -- 4 RMS = 3.9616221370e-02 +Step (Outer -- Inner) = 1 -- 5 RMS = 1.1851606695e-03 +Step (Outer -- Inner) = 1 -- 6 RMS = 2.3976470277e-04 +Step (Outer -- Inner) = 1 -- 7 RMS = 2.3951224087e-04 +Step (Outer -- Inner) = 1 -- 8 RMS = 2.3876154836e-04 +Step (Outer -- Inner) = 1 -- 9 RMS = 1.1366055066e-04 +Step (Outer -- Inner) = 1 -- 10 RMS = 3.9245349241e-05 +Step (Outer -- Inner) = 1 -- 11 RMS = 3.9228418581e-05 +Step (Outer -- Inner) = 1 -- 12 RMS = 3.9195975552e-05 +Step (Outer -- Inner) = 1 -- 13 RMS = 3.9045855539e-05 +Step (Outer -- Inner) = 1 -- 14 RMS = 1.5169555443e-05 +Step (Outer -- Inner) = 1 -- 15 RMS = 3.1073097026e-06 +Step (Outer -- Inner) = 1 -- 16 RMS = 3.1031466373e-06 +Step (Outer -- Inner) = 1 -- 17 RMS = 3.0762720242e-06 +Step (Outer -- Inner) = 1 -- 18 RMS = 2.7189562501e-06 +Step (Outer -- Inner) = 1 -- 19 RMS = 2.4283287304e-06 +Step (Outer -- Inner) = 1 -- 20 RMS = 4.5784267958e-07 +Step (Outer -- Inner) = 1 -- 21 RMS = 1.6106042496e-07 +Step (Outer -- Inner) = 1 -- 22 RMS = 1.6099354048e-07 +Step (Outer -- Inner) = 1 -- 23 RMS = 1.6086923665e-07 +Step (Outer -- Inner) = 1 -- 24 RMS = 1.6032732809e-07 +Step (Outer -- Inner) = 1 -- 25 RMS = 9.4606827792e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -7.6127668574539985e-09 -6.3652956387430208e-09 2.3190001155827318e+00 --7.5669241677017981e-09 6.3246622761758172e-09 2.3190002029357251e+00 +ATOM 1 1.5008953304e-08 3.0388938428e-09 2.3190000719e+00 +ATOM 2 -1.4980709321e-08 -3.0183204266e-09 2.3189997807e+00 Inner optimization for lambda ends. =============================================================================== - GE2 -6.815110e+03 2.287586e+00 1.755e-01 1.506e+01 + GE2 -6.815110e+03 2.287589e+00 1.760e-01 7.524e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --4.5841063594580314e-12 3.4542351868986026e-12 -7.0050890550366493e-02 -4.4805195332629508e-12 -3.4387115437561286e-12 -7.0050890602888938e-02 +ATOM 1 2.6753863735e-12 6.1794660103e-13 -7.0050934574e-02 +ATOM 2 -2.6695041892e-12 -6.1129085223e-13 -7.0050934605e-02 initial spin: --1.3217079893304414e-08 1.0047502879694834e-08 2.3190002698349801e+00 -1.3132008849055292e-08 -9.9833155056388659e-09 2.3190001176574033e+00 +ATOM 1 7.7712681812e-09 1.7900950698e-09 2.3189997710e+00 +ATOM 2 -7.7435499199e-09 -1.7789166093e-09 2.3189996811e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 2 -- 1 RMS =1.2055561706461135e-07 -Step (Outer -- Inner) = 2 -- 2 RMS =1.5146224103778747e-01 -Step (Outer -- Inner) = 2 -- 3 RMS =4.8206839002926504e-03 -Step (Outer -- Inner) = 2 -- 4 RMS =6.1573322481362153e-04 -Step (Outer -- Inner) = 2 -- 5 RMS =8.2219886017142243e-05 -Step (Outer -- Inner) = 2 -- 6 RMS =8.2037619509890193e-05 -Step (Outer -- Inner) = 2 -- 7 RMS =8.0458305370621077e-05 -Step (Outer -- Inner) = 2 -- 8 RMS =7.4196207007270435e-05 -Step (Outer -- Inner) = 2 -- 9 RMS =6.5402102899164770e-05 -Step (Outer -- Inner) = 2 -- 10 RMS =5.0471380594698849e-05 -Step (Outer -- Inner) = 2 -- 11 RMS =5.0438684188259474e-05 -Step (Outer -- Inner) = 2 -- 12 RMS =5.0308494037871044e-05 -Step (Outer -- Inner) = 2 -- 13 RMS =4.6698937025173896e-05 -Step (Outer -- Inner) = 2 -- 14 RMS =3.6222881490510820e-05 -Step (Outer -- Inner) = 2 -- 15 RMS =3.5982413059907102e-05 -Step (Outer -- Inner) = 2 -- 16 RMS =8.3372599636742174e-06 -Step (Outer -- Inner) = 2 -- 17 RMS =3.5909167674022917e-06 -Step (Outer -- Inner) = 2 -- 18 RMS =3.5897175181623770e-06 -Step (Outer -- Inner) = 2 -- 19 RMS =3.5874641889082091e-06 -Step (Outer -- Inner) = 2 -- 20 RMS =3.5791603878470672e-06 -Step (Outer -- Inner) = 2 -- 21 RMS =3.3426506271106919e-06 -Step (Outer -- Inner) = 2 -- 22 RMS =2.7096470031457780e-06 -Step (Outer -- Inner) = 2 -- 23 RMS =2.6989920978741307e-06 -Step (Outer -- Inner) = 2 -- 24 RMS =1.8718880084236596e-06 -Step (Outer -- Inner) = 2 -- 25 RMS =9.2807872100868871e-07 -Step (Outer -- Inner) = 2 -- 26 RMS =9.2755796589321615e-07 -Step (Outer -- Inner) = 2 -- 27 RMS =9.2574499037835270e-07 -Step (Outer -- Inner) = 2 -- 28 RMS =8.9340427343488803e-07 -Step (Outer -- Inner) = 2 -- 29 RMS =7.4134692807376840e-07 -Step (Outer -- Inner) = 2 -- 30 RMS =6.6595124284267656e-07 -Step (Outer -- Inner) = 2 -- 31 RMS =4.9337686997154251e-07 -Step (Outer -- Inner) = 2 -- 32 RMS =4.9216868166496959e-07 -Step (Outer -- Inner) = 2 -- 33 RMS =4.6458418204975569e-07 -Step (Outer -- Inner) = 2 -- 34 RMS =3.6496339936460406e-07 -Step (Outer -- Inner) = 2 -- 35 RMS =3.5726304417696158e-07 -Step (Outer -- Inner) = 2 -- 36 RMS =2.8021780485900706e-07 -Step (Outer -- Inner) = 2 -- 37 RMS =2.1349286233996710e-07 -Step (Outer -- Inner) = 2 -- 38 RMS =1.7767578367298302e-07 -Step (Outer -- Inner) = 2 -- 39 RMS =1.4319308872634481e-07 -Step (Outer -- Inner) = 2 -- 40 RMS =8.9775208652009760e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 2 -- 1 RMS = 1.6032732809e-07 +Step (Outer -- Inner) = 2 -- 2 RMS = 1.5146136083e-01 +Step (Outer -- Inner) = 2 -- 3 RMS = 4.8206223224e-03 +Step (Outer -- Inner) = 2 -- 4 RMS = 3.6651732731e-04 +Step (Outer -- Inner) = 2 -- 5 RMS = 3.1920289813e-05 +Step (Outer -- Inner) = 2 -- 6 RMS = 3.1765218708e-05 +Step (Outer -- Inner) = 2 -- 7 RMS = 1.1678915718e-05 +Step (Outer -- Inner) = 2 -- 8 RMS = 5.1045828222e-06 +Step (Outer -- Inner) = 2 -- 9 RMS = 5.1031985702e-06 +Step (Outer -- Inner) = 2 -- 10 RMS = 5.1011548977e-06 +Step (Outer -- Inner) = 2 -- 11 RMS = 5.0963538421e-06 +Step (Outer -- Inner) = 2 -- 12 RMS = 5.0683388188e-06 +Step (Outer -- Inner) = 2 -- 13 RMS = 1.4268017669e-06 +Step (Outer -- Inner) = 2 -- 14 RMS = 6.2584357747e-07 +Step (Outer -- Inner) = 2 -- 15 RMS = 6.2565235474e-07 +Step (Outer -- Inner) = 2 -- 16 RMS = 6.2532106423e-07 +Step (Outer -- Inner) = 2 -- 17 RMS = 6.2428768632e-07 +Step (Outer -- Inner) = 2 -- 18 RMS = 6.1033068616e-07 +Step (Outer -- Inner) = 2 -- 19 RMS = 5.1519343697e-07 +Step (Outer -- Inner) = 2 -- 20 RMS = 1.9707132508e-07 +Step (Outer -- Inner) = 2 -- 21 RMS = 1.0478923901e-07 +Step (Outer -- Inner) = 2 -- 22 RMS = 1.0475936215e-07 +Step (Outer -- Inner) = 2 -- 23 RMS = 1.0470237693e-07 +Step (Outer -- Inner) = 2 -- 24 RMS = 1.0451720710e-07 +Step (Outer -- Inner) = 2 -- 25 RMS = 1.0186776858e-07 +Step (Outer -- Inner) = 2 -- 26 RMS = 8.4527752023e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.6899172082358592e-10 -2.7831051631342267e-10 2.3189998346624230e+00 --2.6607148627828898e-10 2.7613513304445836e-10 2.3189998550147686e+00 +ATOM 1 -3.0687068246e-08 -9.7104593638e-09 2.3189998603e+00 +ATOM 2 3.0508026591e-08 9.6551380564e-09 2.3189998541e+00 Inner optimization for lambda ends. =============================================================================== - GE3 -6.818375e+03 -3.265252e+00 2.096e-01 1.713e+01 + GE3 -6.818375e+03 -3.265299e+00 2.101e-01 7.627e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -3.3193779763936644e-12 -1.4105377596986225e-12 -8.0619129414475466e-02 --3.3012947742976852e-12 1.4048881909808720e-12 -8.0619129540283344e-02 +ATOM 1 2.1070992064e-11 6.6352743107e-12 -8.0619083357e-02 +ATOM 2 -2.0805902037e-11 -6.5406304116e-12 -8.0619083356e-02 initial spin: -9.5992719843581150e-09 -4.0891619784114783e-09 2.3190000137242119e+00 --9.5699938008442688e-09 4.0750672714526430e-09 2.3189996498283967e+00 +ATOM 1 6.1071428779e-08 1.9215573996e-08 2.3189998337e+00 +ATOM 2 -6.0715108322e-08 -1.9106733508e-08 2.3189998373e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 3 -- 1 RMS =1.4319308872634481e-07 -Step (Outer -- Inner) = 3 -- 2 RMS =1.0275518822426233e+00 -Step (Outer -- Inner) = 3 -- 3 RMS =7.6711570922505717e-02 -Step (Outer -- Inner) = 3 -- 4 RMS =1.4098474540780543e-03 -Step (Outer -- Inner) = 3 -- 5 RMS =8.3023972582250700e-04 -Step (Outer -- Inner) = 3 -- 6 RMS =8.3011077147977167e-04 -Step (Outer -- Inner) = 3 -- 7 RMS =8.2995209946401017e-04 -Step (Outer -- Inner) = 3 -- 8 RMS =8.2970148487825416e-04 -Step (Outer -- Inner) = 3 -- 9 RMS =8.2913610547516632e-04 -Step (Outer -- Inner) = 3 -- 10 RMS =8.2663357042994071e-04 -Step (Outer -- Inner) = 3 -- 11 RMS =7.1005028074678741e-04 -Step (Outer -- Inner) = 3 -- 12 RMS =4.9248426277349780e-04 -Step (Outer -- Inner) = 3 -- 13 RMS =4.9196550783764251e-04 -Step (Outer -- Inner) = 3 -- 14 RMS =4.8834714937370024e-04 -Step (Outer -- Inner) = 3 -- 15 RMS =2.1360695638364982e-04 -Step (Outer -- Inner) = 3 -- 16 RMS =1.3123743957095568e-04 -Step (Outer -- Inner) = 3 -- 17 RMS =1.3119705236119331e-04 -Step (Outer -- Inner) = 3 -- 18 RMS =1.3110286494395757e-04 -Step (Outer -- Inner) = 3 -- 19 RMS =1.3065530753754936e-04 -Step (Outer -- Inner) = 3 -- 20 RMS =9.9293204561120768e-05 -Step (Outer -- Inner) = 3 -- 21 RMS =5.7366638140453720e-05 -Step (Outer -- Inner) = 3 -- 22 RMS =5.7339442458833502e-05 -Step (Outer -- Inner) = 3 -- 23 RMS =5.7251771940786064e-05 -Step (Outer -- Inner) = 3 -- 24 RMS =5.6240419076761185e-05 -Step (Outer -- Inner) = 3 -- 25 RMS =4.5169132226304295e-05 -Step (Outer -- Inner) = 3 -- 26 RMS =3.6269652684244326e-05 -Step (Outer -- Inner) = 3 -- 27 RMS =3.0268882831565948e-05 -Step (Outer -- Inner) = 3 -- 28 RMS =2.0965942301640769e-05 -Step (Outer -- Inner) = 3 -- 29 RMS =1.6743704313571581e-05 -Step (Outer -- Inner) = 3 -- 30 RMS =1.6716126884034360e-05 -Step (Outer -- Inner) = 3 -- 31 RMS =1.6346523902549787e-05 -Step (Outer -- Inner) = 3 -- 32 RMS =1.3415446229215042e-05 -Step (Outer -- Inner) = 3 -- 33 RMS =7.7299688927279553e-06 -Step (Outer -- Inner) = 3 -- 34 RMS =5.5625478613316138e-06 -Step (Outer -- Inner) = 3 -- 35 RMS =5.5599045868013375e-06 -Step (Outer -- Inner) = 3 -- 36 RMS =5.5513203628995554e-06 -Step (Outer -- Inner) = 3 -- 37 RMS =5.4524971065348032e-06 -Step (Outer -- Inner) = 3 -- 38 RMS =4.3509830648688550e-06 -Step (Outer -- Inner) = 3 -- 39 RMS =3.4989523859664094e-06 -Step (Outer -- Inner) = 3 -- 40 RMS =2.8984107425694991e-06 -Step (Outer -- Inner) = 3 -- 41 RMS =2.2220271856868454e-06 -Step (Outer -- Inner) = 3 -- 42 RMS =1.8710274704845436e-06 -Step (Outer -- Inner) = 3 -- 43 RMS =1.8340046874398078e-06 -Step (Outer -- Inner) = 3 -- 44 RMS =1.5143541716501151e-06 -Step (Outer -- Inner) = 3 -- 45 RMS =1.0406880797765591e-06 -Step (Outer -- Inner) = 3 -- 46 RMS =8.3102599924373663e-07 -Step (Outer -- Inner) = 3 -- 47 RMS =8.2968180583727697e-07 -Step (Outer -- Inner) = 3 -- 48 RMS =8.1271629956275673e-07 -Step (Outer -- Inner) = 3 -- 49 RMS =6.5937229164505144e-07 -Step (Outer -- Inner) = 3 -- 50 RMS =4.7977930264866104e-07 -Step (Outer -- Inner) = 3 -- 51 RMS =3.9470320602420565e-07 -Step (Outer -- Inner) = 3 -- 52 RMS =3.9207440622588128e-07 -Step (Outer -- Inner) = 3 -- 53 RMS =1.6582378018873836e-07 -Step (Outer -- Inner) = 3 -- 54 RMS =9.8372202892973017e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 3 -- 1 RMS = 1.0186776858e-07 +Step (Outer -- Inner) = 3 -- 2 RMS = 1.0275356740e+00 +Step (Outer -- Inner) = 3 -- 3 RMS = 7.6719278296e-02 +Step (Outer -- Inner) = 3 -- 4 RMS = 9.1116934858e-04 +Step (Outer -- Inner) = 3 -- 5 RMS = 8.1317981159e-04 +Step (Outer -- Inner) = 3 -- 6 RMS = 8.1296464704e-04 +Step (Outer -- Inner) = 3 -- 7 RMS = 8.1260540713e-04 +Step (Outer -- Inner) = 3 -- 8 RMS = 8.1159348704e-04 +Step (Outer -- Inner) = 3 -- 9 RMS = 8.0198655024e-04 +Step (Outer -- Inner) = 3 -- 10 RMS = 6.5357311384e-04 +Step (Outer -- Inner) = 3 -- 11 RMS = 5.5996836580e-04 +Step (Outer -- Inner) = 3 -- 12 RMS = 1.2252516342e-04 +Step (Outer -- Inner) = 3 -- 13 RMS = 1.5739971601e-06 +Step (Outer -- Inner) = 3 -- 14 RMS = 9.8247778335e-07 +Step (Outer -- Inner) = 3 -- 15 RMS = 6.0199770697e-07 +Step (Outer -- Inner) = 3 -- 16 RMS = 6.0189372260e-07 +Step (Outer -- Inner) = 3 -- 17 RMS = 6.0174465718e-07 +Step (Outer -- Inner) = 3 -- 18 RMS = 6.0145747716e-07 +Step (Outer -- Inner) = 3 -- 19 RMS = 6.0052110571e-07 +Step (Outer -- Inner) = 3 -- 20 RMS = 5.8854157634e-07 +Step (Outer -- Inner) = 3 -- 21 RMS = 4.8624364987e-07 +Step (Outer -- Inner) = 3 -- 22 RMS = 3.2729423165e-07 +Step (Outer -- Inner) = 3 -- 23 RMS = 2.5829148820e-07 +Step (Outer -- Inner) = 3 -- 24 RMS = 2.5796655172e-07 +Step (Outer -- Inner) = 3 -- 25 RMS = 2.5521132613e-07 +Step (Outer -- Inner) = 3 -- 26 RMS = 1.8148396433e-07 +Step (Outer -- Inner) = 3 -- 27 RMS = 1.4815105688e-07 +Step (Outer -- Inner) = 3 -- 28 RMS = 1.4743929938e-07 +Step (Outer -- Inner) = 3 -- 29 RMS = 4.3991684508e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --2.7218000770362878e-09 -7.3484792908787712e-10 2.3189998358493091e+00 -2.7043159614909937e-09 7.3118445225112667e-10 2.3189998236444036e+00 +ATOM 1 7.5719415161e-09 1.2833584008e-08 2.3189999176e+00 +ATOM 2 -7.5045325428e-09 -1.2760044525e-08 2.3190000662e+00 Inner optimization for lambda ends. =============================================================================== - GE4 -6.818640e+03 -2.653167e-01 4.784e-02 1.920e+01 + GE4 -6.818640e+03 -2.653081e-01 4.787e-02 8.006e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -2.5508504560480891e-11 7.5203296878140172e-12 -1.2918577667898057e-02 --2.5338936749558203e-11 -7.4777328759710878e-12 -1.2918577520645416e-02 +ATOM 1 5.4917323512e-12 6.3566497189e-12 -1.2918825681e-02 +ATOM 2 -8.0285868256e-12 -8.9800109927e-12 -1.2918825649e-02 initial spin: -7.3801765689737654e-08 2.1727796348866857e-08 2.3189996098284480e+00 --7.3319331033499312e-08 -2.1612346666377171e-08 2.3190000314595123e+00 +ATOM 1 1.9394386997e-08 2.2137893454e-08 2.3189997051e+00 +ATOM 2 -1.9265834353e-08 -2.2002846831e-08 2.3189997957e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 4 -- 1 RMS =1.6582378018873836e-07 -Step (Outer -- Inner) = 4 -- 2 RMS =1.8009659650022289e-01 -Step (Outer -- Inner) = 4 -- 3 RMS =2.4046809504140241e-03 -Step (Outer -- Inner) = 4 -- 4 RMS =1.3392645384316959e-03 -Step (Outer -- Inner) = 4 -- 5 RMS =7.3711785601705327e-04 -Step (Outer -- Inner) = 4 -- 6 RMS =7.3696654501872311e-04 -Step (Outer -- Inner) = 4 -- 7 RMS =7.3674994086217699e-04 -Step (Outer -- Inner) = 4 -- 8 RMS =7.3631116202630895e-04 -Step (Outer -- Inner) = 4 -- 9 RMS =7.3467702932219125e-04 -Step (Outer -- Inner) = 4 -- 10 RMS =6.9721617670953379e-04 -Step (Outer -- Inner) = 4 -- 11 RMS =5.6651236592133623e-04 -Step (Outer -- Inner) = 4 -- 12 RMS =5.5819606599383893e-04 -Step (Outer -- Inner) = 4 -- 13 RMS =4.2799457319209617e-04 -Step (Outer -- Inner) = 4 -- 14 RMS =3.5621153589547507e-04 -Step (Outer -- Inner) = 4 -- 15 RMS =1.5773981270187092e-04 -Step (Outer -- Inner) = 4 -- 16 RMS =3.6273171595752422e-05 -Step (Outer -- Inner) = 4 -- 17 RMS =3.6227900345327309e-05 -Step (Outer -- Inner) = 4 -- 18 RMS =3.5929562879445081e-05 -Step (Outer -- Inner) = 4 -- 19 RMS =3.0997542699523817e-05 -Step (Outer -- Inner) = 4 -- 20 RMS =2.7559149754298333e-05 -Step (Outer -- Inner) = 4 -- 21 RMS =2.5150348756171804e-05 -Step (Outer -- Inner) = 4 -- 22 RMS =1.9883654851358604e-05 -Step (Outer -- Inner) = 4 -- 23 RMS =1.9851043648397258e-05 -Step (Outer -- Inner) = 4 -- 24 RMS =1.9465094924439607e-05 -Step (Outer -- Inner) = 4 -- 25 RMS =1.5598223004879874e-05 -Step (Outer -- Inner) = 4 -- 26 RMS =1.2112373542582174e-05 -Step (Outer -- Inner) = 4 -- 27 RMS =1.0157115395881088e-05 -Step (Outer -- Inner) = 4 -- 28 RMS =7.3076623368509675e-06 -Step (Outer -- Inner) = 4 -- 29 RMS =3.9294365254177840e-06 -Step (Outer -- Inner) = 4 -- 30 RMS =3.9275513751680020e-06 -Step (Outer -- Inner) = 4 -- 31 RMS =3.9219089608087445e-06 -Step (Outer -- Inner) = 4 -- 32 RMS =3.8657472166909098e-06 -Step (Outer -- Inner) = 4 -- 33 RMS =3.0373484455567344e-06 -Step (Outer -- Inner) = 4 -- 34 RMS =2.5439332487036788e-06 -Step (Outer -- Inner) = 4 -- 35 RMS =7.4912500324877931e-07 -Step (Outer -- Inner) = 4 -- 36 RMS =2.4503679509477425e-07 -Step (Outer -- Inner) = 4 -- 37 RMS =2.4488485258640946e-07 -Step (Outer -- Inner) = 4 -- 38 RMS =2.4458086770882100e-07 -Step (Outer -- Inner) = 4 -- 39 RMS =2.4226602803418631e-07 -Step (Outer -- Inner) = 4 -- 40 RMS =1.9620314381577342e-07 -Step (Outer -- Inner) = 4 -- 41 RMS =1.6888103005306412e-07 -Step (Outer -- Inner) = 4 -- 42 RMS =1.6632834955805882e-07 -Step (Outer -- Inner) = 4 -- 43 RMS =1.3331558276111500e-07 -Step (Outer -- Inner) = 4 -- 44 RMS =1.1239240203911726e-07 -Step (Outer -- Inner) = 4 -- 45 RMS =5.3079433522622052e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 4 -- 1 RMS = 1.4743929938e-07 +Step (Outer -- Inner) = 4 -- 2 RMS = 1.8008087066e-01 +Step (Outer -- Inner) = 4 -- 3 RMS = 2.4044766277e-03 +Step (Outer -- Inner) = 4 -- 4 RMS = 3.7815428413e-04 +Step (Outer -- Inner) = 4 -- 5 RMS = 5.8526696489e-05 +Step (Outer -- Inner) = 4 -- 6 RMS = 5.8422016407e-05 +Step (Outer -- Inner) = 4 -- 7 RMS = 5.7743992713e-05 +Step (Outer -- Inner) = 4 -- 8 RMS = 5.3041563256e-05 +Step (Outer -- Inner) = 4 -- 9 RMS = 4.2263846186e-05 +Step (Outer -- Inner) = 4 -- 10 RMS = 3.6159941025e-05 +Step (Outer -- Inner) = 4 -- 11 RMS = 3.6090157749e-05 +Step (Outer -- Inner) = 4 -- 12 RMS = 3.4874070300e-05 +Step (Outer -- Inner) = 4 -- 13 RMS = 2.9045203612e-05 +Step (Outer -- Inner) = 4 -- 14 RMS = 2.5250135703e-05 +Step (Outer -- Inner) = 4 -- 15 RMS = 1.7901379213e-05 +Step (Outer -- Inner) = 4 -- 16 RMS = 1.7879985678e-05 +Step (Outer -- Inner) = 4 -- 17 RMS = 1.7720678194e-05 +Step (Outer -- Inner) = 4 -- 18 RMS = 9.8809101936e-06 +Step (Outer -- Inner) = 4 -- 19 RMS = 7.0171298689e-06 +Step (Outer -- Inner) = 4 -- 20 RMS = 7.0129063264e-06 +Step (Outer -- Inner) = 4 -- 21 RMS = 6.9970361309e-06 +Step (Outer -- Inner) = 4 -- 22 RMS = 6.6794980808e-06 +Step (Outer -- Inner) = 4 -- 23 RMS = 5.3492564673e-06 +Step (Outer -- Inner) = 4 -- 24 RMS = 5.0652151729e-06 +Step (Outer -- Inner) = 4 -- 25 RMS = 4.0061389905e-06 +Step (Outer -- Inner) = 4 -- 26 RMS = 3.9104978148e-06 +Step (Outer -- Inner) = 4 -- 27 RMS = 3.1058655157e-06 +Step (Outer -- Inner) = 4 -- 28 RMS = 2.1053429989e-06 +Step (Outer -- Inner) = 4 -- 29 RMS = 1.6651109513e-06 +Step (Outer -- Inner) = 4 -- 30 RMS = 1.6607028602e-06 +Step (Outer -- Inner) = 4 -- 31 RMS = 1.5385017805e-06 +Step (Outer -- Inner) = 4 -- 32 RMS = 1.1907559178e-06 +Step (Outer -- Inner) = 4 -- 33 RMS = 1.1835278516e-06 +Step (Outer -- Inner) = 4 -- 34 RMS = 3.4844727838e-07 +Step (Outer -- Inner) = 4 -- 35 RMS = 9.7399734301e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -8.4876524621662501e-08 1.7607118606290088e-08 2.3189999750951946e+00 --8.4399283920749809e-08 -1.7532166820155666e-08 2.3189999633986722e+00 +ATOM 1 -2.1843296097e-10 -4.9174398038e-10 2.3189998363e+00 +ATOM 2 2.1604909344e-10 4.8667864019e-10 2.3189998264e+00 Inner optimization for lambda ends. =============================================================================== - GE5 -6.818751e+03 -1.105842e-01 1.276e-02 1.804e+01 + GE5 -6.818751e+03 -1.105919e-01 1.281e-02 8.756e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -9.9798336472641583e-12 1.3700091348657141e-12 -8.0583276262450806e-04 --9.9744988196459383e-12 -1.4356207473495606e-12 -8.0583278227568979e-04 +ATOM 1 -5.6315541224e-11 -6.3789755203e-11 -8.0682268052e-04 +ATOM 2 5.9357445386e-11 6.2235036887e-11 -8.0682232182e-04 initial spin: -2.8695751397066402e-08 4.0234842431852067e-09 2.3189998340111297e+00 --2.8540202270639677e-08 -4.0104872635036911e-09 2.3189997841997556e+00 +ATOM 1 -1.6887330183e-07 -1.8334182984e-07 2.3189992983e+00 +ATOM 2 1.6796482254e-07 1.8246308999e-07 2.3190003353e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 5 -- 1 RMS =1.1239240203911726e-07 -Step (Outer -- Inner) = 5 -- 2 RMS =1.6832615369701074e-03 -Step (Outer -- Inner) = 5 -- 3 RMS =2.7870092152015204e-06 -Step (Outer -- Inner) = 5 -- 4 RMS =3.6821215780547182e-07 -Step (Outer -- Inner) = 5 -- 5 RMS =3.6731482261245421e-07 -Step (Outer -- Inner) = 5 -- 6 RMS =3.5810819644020794e-07 -Step (Outer -- Inner) = 5 -- 7 RMS =3.2978440920629195e-07 -Step (Outer -- Inner) = 5 -- 8 RMS =3.2457068609253464e-07 -Step (Outer -- Inner) = 5 -- 9 RMS =2.8146625988581951e-07 -Step (Outer -- Inner) = 5 -- 10 RMS =1.9957283221437695e-07 -Step (Outer -- Inner) = 5 -- 11 RMS =1.6274742616080127e-07 -Step (Outer -- Inner) = 5 -- 12 RMS =1.6246487826496077e-07 -Step (Outer -- Inner) = 5 -- 13 RMS =1.6023726209279032e-07 -Step (Outer -- Inner) = 5 -- 14 RMS =1.2017196619054182e-07 -Step (Outer -- Inner) = 5 -- 15 RMS =9.9843324907608747e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 5 -- 1 RMS = 3.4844727838e-07 +Step (Outer -- Inner) = 5 -- 2 RMS = 1.6894449276e-03 +Step (Outer -- Inner) = 5 -- 3 RMS = 3.7949387455e-05 +Step (Outer -- Inner) = 5 -- 4 RMS = 1.3362175018e-06 +Step (Outer -- Inner) = 5 -- 5 RMS = 1.3072338375e-06 +Step (Outer -- Inner) = 5 -- 6 RMS = 1.2446769175e-06 +Step (Outer -- Inner) = 5 -- 7 RMS = 1.0882936586e-06 +Step (Outer -- Inner) = 5 -- 8 RMS = 8.5490457252e-07 +Step (Outer -- Inner) = 5 -- 9 RMS = 8.5454081205e-07 +Step (Outer -- Inner) = 5 -- 10 RMS = 8.5352207469e-07 +Step (Outer -- Inner) = 5 -- 11 RMS = 8.4560482408e-07 +Step (Outer -- Inner) = 5 -- 12 RMS = 5.5474976595e-07 +Step (Outer -- Inner) = 5 -- 13 RMS = 4.3260313095e-07 +Step (Outer -- Inner) = 5 -- 14 RMS = 4.3203449185e-07 +Step (Outer -- Inner) = 5 -- 15 RMS = 4.2706948488e-07 +Step (Outer -- Inner) = 5 -- 16 RMS = 3.0497324084e-07 +Step (Outer -- Inner) = 5 -- 17 RMS = 2.4946176483e-07 +Step (Outer -- Inner) = 5 -- 18 RMS = 2.4759384468e-07 +Step (Outer -- Inner) = 5 -- 19 RMS = 1.1622183456e-07 +Step (Outer -- Inner) = 5 -- 20 RMS = 7.4232008547e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.1639057209260272e-08 2.8418498673281931e-09 2.3189998398985714e+00 --2.1520700754753163e-08 -2.8321873541172256e-09 2.3189998177030362e+00 +ATOM 1 -6.1035827693e-10 -6.4333701853e-10 2.3189998662e+00 +ATOM 2 6.0773322454e-10 6.3838885307e-10 2.3189998769e+00 Inner optimization for lambda ends. =============================================================================== - GE6 -6.818761e+03 -9.865782e-03 8.987e-03 1.308e+01 + GE6 -6.818761e+03 -9.864666e-03 9.009e-03 6.948e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --2.6386758980279809e-11 -3.5295313877384455e-12 -6.8981855314053124e-04 -2.6147999605085232e-11 3.5241129568640195e-12 -6.8981851919169173e-04 +ATOM 1 7.4515032566e-12 6.0418880566e-12 -6.9037764531e-04 +ATOM 2 -2.4307805078e-12 -3.5741727011e-12 -6.9037774729e-04 initial spin: --7.5470043789878192e-08 -1.0117649089939569e-08 2.3189997656885883e+00 -7.5044226463237322e-08 1.0082719222342451e-08 2.3189998578220141e+00 +ATOM 1 1.3814637336e-08 1.3686896439e-08 2.3190000130e+00 +ATOM 2 -1.3767500260e-08 -1.3589681320e-08 2.3189997169e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 6 -- 1 RMS =1.2017196619054182e-07 -Step (Outer -- Inner) = 6 -- 2 RMS =4.5064641234146628e-04 -Step (Outer -- Inner) = 6 -- 3 RMS =7.6630141596062786e-06 -Step (Outer -- Inner) = 6 -- 4 RMS =9.2455578734772900e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 6 -- 1 RMS = 1.1622183456e-07 +Step (Outer -- Inner) = 6 -- 2 RMS = 4.4123393740e-04 +Step (Outer -- Inner) = 6 -- 3 RMS = 8.8697412256e-06 +Step (Outer -- Inner) = 6 -- 4 RMS = 1.8064363313e-07 +Step (Outer -- Inner) = 6 -- 5 RMS = 1.6965905926e-07 +Step (Outer -- Inner) = 6 -- 6 RMS = 1.5617101225e-07 +Step (Outer -- Inner) = 6 -- 7 RMS = 1.5598764163e-07 +Step (Outer -- Inner) = 6 -- 8 RMS = 1.5450818772e-07 +Step (Outer -- Inner) = 6 -- 9 RMS = 1.2732102640e-07 +Step (Outer -- Inner) = 6 -- 10 RMS = 1.1051124851e-07 +Step (Outer -- Inner) = 6 -- 11 RMS = 1.0196657182e-07 +Step (Outer -- Inner) = 6 -- 12 RMS = 8.0767472440e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --1.1104349105082036e-08 -1.0159766046528792e-09 2.3190001665396127e+00 -1.1045686307890695e-08 1.0137690536133956e-09 2.3190001526610229e+00 +ATOM 1 -4.9353228491e-11 -1.3007771356e-09 2.3190001534e+00 +ATOM 2 4.7739167516e-11 1.2932350602e-09 2.3190001250e+00 Inner optimization for lambda ends. =============================================================================== - GE7 -6.818770e+03 -9.423923e-03 3.327e-03 1.073e+01 + GE7 -6.818770e+03 -9.412887e-03 3.347e-03 5.983e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -2.9836525682750437e-09 3.9998139427789119e-10 -7.2072937923327697e-04 --2.9676226147679091e-09 -3.9862421707275308e-10 -7.2073632473875285e-04 +ATOM 1 3.4149931906e-12 4.6783160901e-12 -7.2064745905e-04 +ATOM 2 1.9798176459e-12 -2.3831809248e-12 -7.2064740466e-04 initial spin: -8.6562151976069518e-06 1.1600591251383406e-06 2.3190101940327632e+00 --8.6102675669763290e-06 -1.1559199408034547e-06 2.3189901682272769e+00 +ATOM 1 2.1222581419e-10 8.2940806731e-09 2.3190000576e+00 +ATOM 2 -1.9709040267e-10 -8.2480664109e-09 2.3190002428e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 7 -- 1 RMS =7.6630141596062786e-06 -Step (Outer -- Inner) = 7 -- 2 RMS =1.7404499172975881e-05 -Step (Outer -- Inner) = 7 -- 3 RMS =1.6771383580900339e-05 -Step (Outer -- Inner) = 7 -- 4 RMS =1.6746020619761590e-05 -Step (Outer -- Inner) = 7 -- 5 RMS =1.6563499785180642e-05 -Step (Outer -- Inner) = 7 -- 6 RMS =1.4648210998133417e-05 -Step (Outer -- Inner) = 7 -- 7 RMS =1.2387570721757016e-05 -Step (Outer -- Inner) = 7 -- 8 RMS =1.0836460473162065e-05 -Step (Outer -- Inner) = 7 -- 9 RMS =5.2723037527415100e-06 -Step (Outer -- Inner) = 7 -- 10 RMS =1.5791945468578343e-06 -Step (Outer -- Inner) = 7 -- 11 RMS =1.5779566590644829e-06 -Step (Outer -- Inner) = 7 -- 12 RMS =1.5749728543844792e-06 -Step (Outer -- Inner) = 7 -- 13 RMS =1.5130093292670447e-06 -Step (Outer -- Inner) = 7 -- 14 RMS =1.3097925150706830e-06 -Step (Outer -- Inner) = 7 -- 15 RMS =1.2815971944963451e-06 -Step (Outer -- Inner) = 7 -- 16 RMS =1.0793146968123748e-06 -Step (Outer -- Inner) = 7 -- 17 RMS =2.8522958725388257e-07 -Step (Outer -- Inner) = 7 -- 18 RMS =1.2309376199732733e-07 -Step (Outer -- Inner) = 7 -- 19 RMS =1.2304804304829943e-07 -Step (Outer -- Inner) = 7 -- 20 RMS =1.2298287979277146e-07 -Step (Outer -- Inner) = 7 -- 21 RMS =1.2277383897334357e-07 -Step (Outer -- Inner) = 7 -- 22 RMS =1.1974582281838818e-07 -Step (Outer -- Inner) = 7 -- 23 RMS =1.0134873726257411e-07 -Step (Outer -- Inner) = 7 -- 24 RMS =1.9127604305109603e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 7 -- 1 RMS = 1.0196657182e-07 +Step (Outer -- Inner) = 7 -- 2 RMS = 1.4843930661e-05 +Step (Outer -- Inner) = 7 -- 3 RMS = 4.2849276993e-06 +Step (Outer -- Inner) = 7 -- 4 RMS = 1.2395163641e-06 +Step (Outer -- Inner) = 7 -- 5 RMS = 1.2388937423e-06 +Step (Outer -- Inner) = 7 -- 6 RMS = 1.2378410431e-06 +Step (Outer -- Inner) = 7 -- 7 RMS = 1.2332119004e-06 +Step (Outer -- Inner) = 7 -- 8 RMS = 3.4291515100e-07 +Step (Outer -- Inner) = 7 -- 9 RMS = 3.6962013197e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -9.4714672925831075e-09 1.2389914276246190e-09 2.3190000311610310e+00 --9.4177879275431512e-09 -1.2328185346424684e-09 2.3189999677087743e+00 +ATOM 1 0.0000000000e+00 -1.1680284049e-10 2.3189999369e+00 +ATOM 2 0.0000000000e+00 1.1544715712e-10 2.3189999351e+00 Inner optimization for lambda ends. =============================================================================== - GE8 -6.818771e+03 -4.932883e-04 3.691e-03 1.428e+01 + GE8 -6.818771e+03 -4.957489e-04 3.715e-03 5.634e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -9.5151939690988469e-12 1.1737786580402241e-12 -7.1957626030357924e-04 --9.2874735250196090e-12 -1.1095922405342285e-12 -7.1957625470666091e-04 +ATOM 1 -1.2904998871e-11 1.2492118228e-12 -7.1963030001e-04 +ATOM 2 1.8550394367e-11 3.2060380595e-12 -7.1962988576e-04 initial spin: -2.7216873151875741e-08 3.3044105055368719e-09 2.3189998514005232e+00 --2.7049211633274297e-08 -3.2903623754884242e-09 2.3189998049271132e+00 +ATOM 1 -4.6863509744e-08 -4.0001128751e-09 2.3189993398e+00 +ATOM 2 4.6653481289e-08 3.8746619504e-09 2.3190005151e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 8 -- 1 RMS =1.0134873726257411e-07 -Step (Outer -- Inner) = 8 -- 2 RMS =8.8581248695397234e-03 -Step (Outer -- Inner) = 8 -- 3 RMS =1.9407837187680941e-05 -Step (Outer -- Inner) = 8 -- 4 RMS =1.0582770486222195e-05 -Step (Outer -- Inner) = 8 -- 5 RMS =1.0580585430920440e-05 -Step (Outer -- Inner) = 8 -- 6 RMS =1.0578050986477462e-05 -Step (Outer -- Inner) = 8 -- 7 RMS =1.0572530526147783e-05 -Step (Outer -- Inner) = 8 -- 8 RMS =1.0554105660045759e-05 -Step (Outer -- Inner) = 8 -- 9 RMS =1.0503439761928555e-05 -Step (Outer -- Inner) = 8 -- 10 RMS =6.3307660068312800e-06 -Step (Outer -- Inner) = 8 -- 11 RMS =5.0102344490709558e-06 -Step (Outer -- Inner) = 8 -- 12 RMS =5.0039115717434927e-06 -Step (Outer -- Inner) = 8 -- 13 RMS =4.9569376405225364e-06 -Step (Outer -- Inner) = 8 -- 14 RMS =5.9621444557614153e-07 -Step (Outer -- Inner) = 8 -- 15 RMS =1.5684022788016104e-07 -Step (Outer -- Inner) = 8 -- 16 RMS =1.5664052031972387e-07 -Step (Outer -- Inner) = 8 -- 17 RMS =1.5646182708294435e-07 -Step (Outer -- Inner) = 8 -- 18 RMS =1.5525481300336619e-07 -Step (Outer -- Inner) = 8 -- 19 RMS =1.2416655146231804e-07 -Step (Outer -- Inner) = 8 -- 20 RMS =1.0672459544651262e-07 -Step (Outer -- Inner) = 8 -- 21 RMS =1.0622818368382101e-07 -Step (Outer -- Inner) = 8 -- 22 RMS =2.9908230398413480e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 8 -- 1 RMS = 3.4291515100e-07 +Step (Outer -- Inner) = 8 -- 2 RMS = 8.8642021340e-03 +Step (Outer -- Inner) = 8 -- 3 RMS = 5.4786212713e-05 +Step (Outer -- Inner) = 8 -- 4 RMS = 1.1028466359e-05 +Step (Outer -- Inner) = 8 -- 5 RMS = 1.1017862984e-05 +Step (Outer -- Inner) = 8 -- 6 RMS = 1.0992486922e-05 +Step (Outer -- Inner) = 8 -- 7 RMS = 1.0065256703e-05 +Step (Outer -- Inner) = 8 -- 8 RMS = 8.3283417160e-06 +Step (Outer -- Inner) = 8 -- 9 RMS = 8.3202406617e-06 +Step (Outer -- Inner) = 8 -- 10 RMS = 8.2691252721e-06 +Step (Outer -- Inner) = 8 -- 11 RMS = 3.0154138442e-06 +Step (Outer -- Inner) = 8 -- 12 RMS = 1.6220960501e-06 +Step (Outer -- Inner) = 8 -- 13 RMS = 1.6216341870e-06 +Step (Outer -- Inner) = 8 -- 14 RMS = 1.6207262709e-06 +Step (Outer -- Inner) = 8 -- 15 RMS = 1.6175214015e-06 +Step (Outer -- Inner) = 8 -- 16 RMS = 1.5576747721e-06 +Step (Outer -- Inner) = 8 -- 17 RMS = 1.2917478069e-06 +Step (Outer -- Inner) = 8 -- 18 RMS = 1.2111826692e-06 +Step (Outer -- Inner) = 8 -- 19 RMS = 9.5428671185e-07 +Step (Outer -- Inner) = 8 -- 20 RMS = 9.4427752101e-07 +Step (Outer -- Inner) = 8 -- 21 RMS = 6.3045876767e-07 +Step (Outer -- Inner) = 8 -- 22 RMS = 4.9723715478e-07 +Step (Outer -- Inner) = 8 -- 23 RMS = 4.9575777741e-07 +Step (Outer -- Inner) = 8 -- 24 RMS = 4.3729125611e-07 +Step (Outer -- Inner) = 8 -- 25 RMS = 3.1359177001e-07 +Step (Outer -- Inner) = 8 -- 26 RMS = 3.1307787103e-07 +Step (Outer -- Inner) = 8 -- 27 RMS = 3.0731090795e-07 +Step (Outer -- Inner) = 8 -- 28 RMS = 2.3794177086e-07 +Step (Outer -- Inner) = 8 -- 29 RMS = 1.9221718526e-07 +Step (Outer -- Inner) = 8 -- 30 RMS = 1.4782301613e-07 +Step (Outer -- Inner) = 8 -- 31 RMS = 1.2434638516e-07 +Step (Outer -- Inner) = 8 -- 32 RMS = 1.1450295867e-07 +Step (Outer -- Inner) = 8 -- 33 RMS = 8.8477209161e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --1.2153270071974371e-08 1.2384523594133451e-09 2.3189999421244627e+00 -1.2094433431389731e-08 -1.2286027617498917e-09 2.3190000414778873e+00 +ATOM 1 8.4058728710e-10 -3.2489926278e-10 2.3189998661e+00 +ATOM 2 -8.3748714076e-10 3.2302854163e-10 2.3189998296e+00 Inner optimization for lambda ends. =============================================================================== - GE9 -6.818772e+03 -1.347111e-03 8.282e-04 1.428e+01 + GE9 -6.818772e+03 -1.348617e-03 8.359e-04 8.510e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -7.5881577189223536e-12 3.3463975104841521e-14 -1.1279490768746170e-04 --7.7181890046650192e-12 -4.1119203687239807e-13 -1.1279505479184235e-04 +ATOM 1 3.3923634101e-12 3.6606351706e-12 -1.1241443570e-04 +ATOM 2 5.4229243617e-12 1.8996632634e-12 -1.1241451405e-04 initial spin: -2.2038717505760996e-08 6.4351310086158516e-10 2.3189997902088417e+00 --2.1936985292625427e-08 -6.5086059591094674e-10 2.3189998492470303e+00 +ATOM 1 -5.1944021436e-09 1.3675431784e-09 2.3189997263e+00 +ATOM 2 5.1742390653e-09 -1.3602025397e-09 2.3189999394e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 9 -- 1 RMS =1.0622818368382101e-07 -Step (Outer -- Inner) = 9 -- 2 RMS =8.2596945866650817e-04 -Step (Outer -- Inner) = 9 -- 3 RMS =3.9618787259474217e-05 -Step (Outer -- Inner) = 9 -- 4 RMS =1.7017328896499472e-06 -Step (Outer -- Inner) = 9 -- 5 RMS =1.6675361893413708e-06 -Step (Outer -- Inner) = 9 -- 6 RMS =1.5888326744340880e-06 -Step (Outer -- Inner) = 9 -- 7 RMS =1.4323617021825316e-06 -Step (Outer -- Inner) = 9 -- 8 RMS =1.1663145458281042e-06 -Step (Outer -- Inner) = 9 -- 9 RMS =1.1653625104304237e-06 -Step (Outer -- Inner) = 9 -- 10 RMS =1.1620655752388775e-06 -Step (Outer -- Inner) = 9 -- 11 RMS =1.0344925814417769e-06 -Step (Outer -- Inner) = 9 -- 12 RMS =7.6259303979389292e-07 -Step (Outer -- Inner) = 9 -- 13 RMS =7.6207916650884816e-07 -Step (Outer -- Inner) = 9 -- 14 RMS =7.1308193363912882e-07 -Step (Outer -- Inner) = 9 -- 15 RMS =5.5588862007335195e-07 -Step (Outer -- Inner) = 9 -- 16 RMS =5.4986754407635232e-07 -Step (Outer -- Inner) = 9 -- 17 RMS =3.6076990757335644e-07 -Step (Outer -- Inner) = 9 -- 18 RMS =2.8245834611714088e-07 -Step (Outer -- Inner) = 9 -- 19 RMS =2.8170477603802368e-07 -Step (Outer -- Inner) = 9 -- 20 RMS =2.6092404815979023e-07 -Step (Outer -- Inner) = 9 -- 21 RMS =2.0105913709263231e-07 -Step (Outer -- Inner) = 9 -- 22 RMS =1.9985267481726442e-07 -Step (Outer -- Inner) = 9 -- 23 RMS =1.0165452431974222e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 9 -- 1 RMS = 1.1450295867e-07 +Step (Outer -- Inner) = 9 -- 2 RMS = 7.4392346235e-04 +Step (Outer -- Inner) = 9 -- 3 RMS = 4.0840585435e-05 +Step (Outer -- Inner) = 9 -- 4 RMS = 2.0185972330e-06 +Step (Outer -- Inner) = 9 -- 5 RMS = 1.9823849856e-06 +Step (Outer -- Inner) = 9 -- 6 RMS = 1.8902783797e-06 +Step (Outer -- Inner) = 9 -- 7 RMS = 1.5474727319e-06 +Step (Outer -- Inner) = 9 -- 8 RMS = 1.1113941434e-06 +Step (Outer -- Inner) = 9 -- 9 RMS = 1.1110310904e-06 +Step (Outer -- Inner) = 9 -- 10 RMS = 1.1101832194e-06 +Step (Outer -- Inner) = 9 -- 11 RMS = 1.1061071662e-06 +Step (Outer -- Inner) = 9 -- 12 RMS = 7.9593986783e-07 +Step (Outer -- Inner) = 9 -- 13 RMS = 4.1990693579e-07 +Step (Outer -- Inner) = 9 -- 14 RMS = 4.1970108344e-07 +Step (Outer -- Inner) = 9 -- 15 RMS = 4.1906093661e-07 +Step (Outer -- Inner) = 9 -- 16 RMS = 4.1202824776e-07 +Step (Outer -- Inner) = 9 -- 17 RMS = 3.3054617580e-07 +Step (Outer -- Inner) = 9 -- 18 RMS = 2.7014240219e-07 +Step (Outer -- Inner) = 9 -- 19 RMS = 2.1773596631e-07 +Step (Outer -- Inner) = 9 -- 20 RMS = 1.8343073786e-07 +Step (Outer -- Inner) = 9 -- 21 RMS = 9.9222671883e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.8571666853987858e-09 -7.7825966601676970e-10 2.3190000138285174e+00 --2.8416767864826837e-09 7.7331433316826547e-10 2.3189999797182739e+00 +ATOM 1 -2.8564487994e-09 -1.3977989752e-09 2.3190000044e+00 +ATOM 2 2.8480752021e-09 1.3869344726e-09 2.3190002430e+00 Inner optimization for lambda ends. =============================================================================== - GE10 -6.818772e+03 -1.314444e-04 1.184e-03 1.417e+01 + GE10 -6.818772e+03 -7.874269e-05 1.176e-03 7.149e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -2.7303550459344328e-12 -1.2441074985113205e-12 -1.6944591345320072e-04 --1.6418916892902908e-12 3.4878824681995399e-13 -1.6944653696208842e-04 +ATOM 1 1.3078516679e-11 7.6268502840e-12 -1.6343887202e-04 +ATOM 2 3.2887479787e-11 1.3909251139e-11 -1.6343942959e-04 initial spin: -6.1845166222809678e-09 -2.2475136210626076e-09 2.3190004171555656e+00 --6.1521566455869870e-09 2.2342287714115909e-09 2.3190002560110221e+00 +ATOM 1 3.7942852272e-09 1.7358490993e-09 2.3190003821e+00 +ATOM 2 -3.7752970754e-09 -1.7233240455e-09 2.3190002364e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 10 -- 1 RMS =1.9985267481726442e-07 -Step (Outer -- Inner) = 10 -- 2 RMS =1.3418162162492898e-03 -Step (Outer -- Inner) = 10 -- 3 RMS =1.7070135022115017e-04 -Step (Outer -- Inner) = 10 -- 4 RMS =2.1934349581867726e-05 -Step (Outer -- Inner) = 10 -- 5 RMS =2.1878475217743852e-05 -Step (Outer -- Inner) = 10 -- 6 RMS =2.1285829796197009e-05 -Step (Outer -- Inner) = 10 -- 7 RMS =1.9283283570803610e-05 -Step (Outer -- Inner) = 10 -- 8 RMS =1.9198746094698919e-05 -Step (Outer -- Inner) = 10 -- 9 RMS =6.5281982926229290e-06 -Step (Outer -- Inner) = 10 -- 10 RMS =3.4257407139898074e-06 -Step (Outer -- Inner) = 10 -- 11 RMS =3.4185593422224807e-06 -Step (Outer -- Inner) = 10 -- 12 RMS =3.4166422293268177e-06 -Step (Outer -- Inner) = 10 -- 13 RMS =3.4143780715469775e-06 -Step (Outer -- Inner) = 10 -- 14 RMS =3.4021892486503199e-06 -Step (Outer -- Inner) = 10 -- 15 RMS =5.8659309491498539e-07 -Step (Outer -- Inner) = 10 -- 16 RMS =2.8723854405803969e-07 -Step (Outer -- Inner) = 10 -- 17 RMS =2.8575778076774228e-07 -Step (Outer -- Inner) = 10 -- 18 RMS =2.8559014822872961e-07 -Step (Outer -- Inner) = 10 -- 19 RMS =2.8526063259011506e-07 -Step (Outer -- Inner) = 10 -- 20 RMS =2.8425815221905537e-07 -Step (Outer -- Inner) = 10 -- 21 RMS =2.7655407543834732e-07 -Step (Outer -- Inner) = 10 -- 22 RMS =2.2698634104981640e-07 -Step (Outer -- Inner) = 10 -- 23 RMS =1.9085007204828121e-07 -Step (Outer -- Inner) = 10 -- 24 RMS =1.6012249605847403e-07 -Step (Outer -- Inner) = 10 -- 25 RMS =1.3263811493912884e-07 -Step (Outer -- Inner) = 10 -- 26 RMS =1.0762844234742682e-07 -Step (Outer -- Inner) = 10 -- 27 RMS =1.0495038751734042e-07 -Step (Outer -- Inner) = 10 -- 28 RMS =8.8386604233572540e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 10 -- 1 RMS = 1.8343073786e-07 +Step (Outer -- Inner) = 10 -- 2 RMS = 1.7532799961e-03 +Step (Outer -- Inner) = 10 -- 3 RMS = 1.6609646893e-04 +Step (Outer -- Inner) = 10 -- 4 RMS = 1.6546890723e-05 +Step (Outer -- Inner) = 10 -- 5 RMS = 1.6485211565e-05 +Step (Outer -- Inner) = 10 -- 6 RMS = 1.2004825544e-05 +Step (Outer -- Inner) = 10 -- 7 RMS = 7.7578011943e-06 +Step (Outer -- Inner) = 10 -- 8 RMS = 7.7560606107e-06 +Step (Outer -- Inner) = 10 -- 9 RMS = 7.7530647353e-06 +Step (Outer -- Inner) = 10 -- 10 RMS = 7.7451750991e-06 +Step (Outer -- Inner) = 10 -- 11 RMS = 7.6931963874e-06 +Step (Outer -- Inner) = 10 -- 12 RMS = 3.1835620782e-06 +Step (Outer -- Inner) = 10 -- 13 RMS = 1.8638814442e-06 +Step (Outer -- Inner) = 10 -- 14 RMS = 1.8633130453e-06 +Step (Outer -- Inner) = 10 -- 15 RMS = 1.8620836355e-06 +Step (Outer -- Inner) = 10 -- 16 RMS = 1.8569685187e-06 +Step (Outer -- Inner) = 10 -- 17 RMS = 1.6685481270e-06 +Step (Outer -- Inner) = 10 -- 18 RMS = 1.2473983744e-06 +Step (Outer -- Inner) = 10 -- 19 RMS = 1.2450595523e-06 +Step (Outer -- Inner) = 10 -- 20 RMS = 1.2123581454e-06 +Step (Outer -- Inner) = 10 -- 21 RMS = 9.6909060913e-07 +Step (Outer -- Inner) = 10 -- 22 RMS = 4.8657030611e-07 +Step (Outer -- Inner) = 10 -- 23 RMS = 3.2329372555e-07 +Step (Outer -- Inner) = 10 -- 24 RMS = 3.2315595542e-07 +Step (Outer -- Inner) = 10 -- 25 RMS = 3.2275412337e-07 +Step (Outer -- Inner) = 10 -- 26 RMS = 3.1941450266e-07 +Step (Outer -- Inner) = 10 -- 27 RMS = 2.2417705632e-07 +Step (Outer -- Inner) = 10 -- 28 RMS = 1.8102699705e-07 +Step (Outer -- Inner) = 10 -- 29 RMS = 1.8019239170e-07 +Step (Outer -- Inner) = 10 -- 30 RMS = 6.9151810432e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -4.4944840822418142e-08 5.2036007409144011e-09 2.3189998857973460e+00 --4.4674936995687197e-08 -5.1851602912935241e-09 2.3189998274860799e+00 +ATOM 1 8.9058813290e-09 3.2954806078e-09 2.3190000959e+00 +ATOM 2 -8.8657340380e-09 -3.2719728780e-09 2.3189998610e+00 Inner optimization for lambda ends. =============================================================================== - GE11 -6.818772e+03 -1.897351e-04 4.884e-04 1.502e+01 + GE11 -6.818772e+03 -2.590463e-04 3.155e-04 8.158e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --1.2424447061822509e-11 -5.1263634702637799e-12 -7.7472304803103987e-05 -2.3302952537848490e-11 -2.0341161178060712e-12 -7.7474939203858536e-05 +ATOM 1 2.1625716119e-11 1.0006048294e-11 -4.3276310012e-05 +ATOM 2 2.9239562022e-11 1.1194770400e-11 -4.3278672908e-05 initial spin: --4.8466542139638840e-08 -5.6418863857321886e-09 2.3189998642875680e+00 -4.8175546767580431e-08 5.6277334926126744e-09 2.3189997927893642e+00 +ATOM 1 3.1513858382e-09 1.2389943471e-09 2.3189997609e+00 +ATOM 2 -3.1396624132e-09 -1.2291838479e-09 2.3189996290e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 11 -- 1 RMS =1.0495038751734042e-07 -Step (Outer -- Inner) = 11 -- 2 RMS =7.5514442611844881e-04 -Step (Outer -- Inner) = 11 -- 3 RMS =3.3819009402032412e-04 -Step (Outer -- Inner) = 11 -- 4 RMS =1.4983430115690511e-04 -Step (Outer -- Inner) = 11 -- 5 RMS =1.4978778418789652e-04 -Step (Outer -- Inner) = 11 -- 6 RMS =1.4973272478190910e-04 -Step (Outer -- Inner) = 11 -- 7 RMS =1.4960582384000731e-04 -Step (Outer -- Inner) = 11 -- 8 RMS =1.4879878100645117e-04 -Step (Outer -- Inner) = 11 -- 9 RMS =3.7395980490345250e-05 -Step (Outer -- Inner) = 11 -- 10 RMS =1.5922091202548607e-05 -Step (Outer -- Inner) = 11 -- 11 RMS =1.5916732768992167e-05 -Step (Outer -- Inner) = 11 -- 12 RMS =1.5907538213336175e-05 -Step (Outer -- Inner) = 11 -- 13 RMS =1.5877248854488584e-05 -Step (Outer -- Inner) = 11 -- 14 RMS =1.5248944640014564e-05 -Step (Outer -- Inner) = 11 -- 15 RMS =1.2910629009904169e-05 -Step (Outer -- Inner) = 11 -- 16 RMS =1.2566648435256674e-05 -Step (Outer -- Inner) = 11 -- 17 RMS =1.0308215658859791e-05 -Step (Outer -- Inner) = 11 -- 18 RMS =6.2500613979636551e-06 -Step (Outer -- Inner) = 11 -- 19 RMS =4.1386782249657451e-06 -Step (Outer -- Inner) = 11 -- 20 RMS =4.1361514299449434e-06 -Step (Outer -- Inner) = 11 -- 21 RMS =4.1290832593607754e-06 -Step (Outer -- Inner) = 11 -- 22 RMS =4.0420750735550373e-06 -Step (Outer -- Inner) = 11 -- 23 RMS =3.2713865370548059e-06 -Step (Outer -- Inner) = 11 -- 24 RMS =2.3965865077870248e-06 -Step (Outer -- Inner) = 11 -- 25 RMS =1.9909883630403382e-06 -Step (Outer -- Inner) = 11 -- 26 RMS =1.9526809826829790e-06 -Step (Outer -- Inner) = 11 -- 27 RMS =1.6020387414229508e-06 -Step (Outer -- Inner) = 11 -- 28 RMS =7.8018707298034648e-07 -Step (Outer -- Inner) = 11 -- 29 RMS =5.0226241800847148e-07 -Step (Outer -- Inner) = 11 -- 30 RMS =5.0203552184566204e-07 -Step (Outer -- Inner) = 11 -- 31 RMS =5.0159791432965161e-07 -Step (Outer -- Inner) = 11 -- 32 RMS =4.9924581751412136e-07 -Step (Outer -- Inner) = 11 -- 33 RMS =1.8996587236612349e-07 -Step (Outer -- Inner) = 11 -- 34 RMS =3.1991258825651521e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 11 -- 1 RMS = 1.8019239170e-07 +Step (Outer -- Inner) = 11 -- 2 RMS = 2.4622157221e-04 +Step (Outer -- Inner) = 11 -- 3 RMS = 2.0624466138e-04 +Step (Outer -- Inner) = 11 -- 4 RMS = 1.7076205829e-04 +Step (Outer -- Inner) = 11 -- 5 RMS = 1.7071363113e-04 +Step (Outer -- Inner) = 11 -- 6 RMS = 1.7061980665e-04 +Step (Outer -- Inner) = 11 -- 7 RMS = 1.7029515191e-04 +Step (Outer -- Inner) = 11 -- 8 RMS = 1.6462620637e-04 +Step (Outer -- Inner) = 11 -- 9 RMS = 1.3717643993e-04 +Step (Outer -- Inner) = 11 -- 10 RMS = 1.2112112528e-04 +Step (Outer -- Inner) = 11 -- 11 RMS = 8.7400478890e-05 +Step (Outer -- Inner) = 11 -- 12 RMS = 8.7250255247e-05 +Step (Outer -- Inner) = 11 -- 13 RMS = 8.5358615447e-05 +Step (Outer -- Inner) = 11 -- 14 RMS = 6.8028870238e-05 +Step (Outer -- Inner) = 11 -- 15 RMS = 4.8330747032e-05 +Step (Outer -- Inner) = 11 -- 16 RMS = 3.9416399371e-05 +Step (Outer -- Inner) = 11 -- 17 RMS = 3.9187276873e-05 +Step (Outer -- Inner) = 11 -- 18 RMS = 2.8509303257e-06 +Step (Outer -- Inner) = 11 -- 19 RMS = 8.1925850625e-07 +Step (Outer -- Inner) = 11 -- 20 RMS = 8.1883037390e-07 +Step (Outer -- Inner) = 11 -- 21 RMS = 8.1807018857e-07 +Step (Outer -- Inner) = 11 -- 22 RMS = 8.1424777532e-07 +Step (Outer -- Inner) = 11 -- 23 RMS = 2.8392701365e-07 +Step (Outer -- Inner) = 11 -- 24 RMS = 1.3814902332e-07 +Step (Outer -- Inner) = 11 -- 25 RMS = 1.3811301565e-07 +Step (Outer -- Inner) = 11 -- 26 RMS = 1.3805566134e-07 +Step (Outer -- Inner) = 11 -- 27 RMS = 1.3790958184e-07 +Step (Outer -- Inner) = 11 -- 28 RMS = 1.3689953282e-07 +Step (Outer -- Inner) = 11 -- 29 RMS = 7.8509990876e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -6.9606757943936700e-10 -5.5331923228144229e-11 2.3189999433702670e+00 --6.9180062974046520e-10 5.4577013450119929e-11 2.3189999458451473e+00 +ATOM 1 -5.4365197562e-08 -1.6347070591e-09 2.3189999708e+00 +ATOM 2 5.4045899471e-08 1.6377952413e-09 2.3189998261e+00 Inner optimization for lambda ends. =============================================================================== - GE12 -6.818772e+03 -1.854705e-05 2.142e-04 1.616e+01 + GE12 -6.818772e+03 7.561871e-06 2.088e-04 8.077e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --7.7733908538724044e-12 1.7627184218619008e-12 -2.5712484217052394e-05 -2.5406924219814369e-12 3.1521681965431723e-12 -2.5711215948931824e-05 +ATOM 1 2.1175618155e-11 8.1626376819e-12 -2.6408644103e-05 +ATOM 2 1.0657212860e-12 9.6338072036e-12 -2.6406935120e-05 initial spin: --1.4612486430499805e-08 -2.0637936894187551e-09 2.3190002604582323e+00 -1.4504712977916001e-08 2.0781289366320146e-09 2.3189996149659549e+00 +ATOM 1 2.5122866757e-08 5.9379531590e-10 2.3189997201e+00 +ATOM 2 -2.4975697178e-08 -5.9791597661e-10 2.3189998188e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 12 -- 1 RMS =1.8996587236612349e-07 -Step (Outer -- Inner) = 12 -- 2 RMS =4.0935325199623529e-04 -Step (Outer -- Inner) = 12 -- 3 RMS =3.1094067196187623e-04 -Step (Outer -- Inner) = 12 -- 4 RMS =2.3398222483107272e-04 -Step (Outer -- Inner) = 12 -- 5 RMS =2.3393580469456855e-04 -Step (Outer -- Inner) = 12 -- 6 RMS =2.3386608940085206e-04 -Step (Outer -- Inner) = 12 -- 7 RMS =2.3371899977089118e-04 -Step (Outer -- Inner) = 12 -- 8 RMS =2.3314383656791417e-04 -Step (Outer -- Inner) = 12 -- 9 RMS =2.1753202466748476e-04 -Step (Outer -- Inner) = 12 -- 10 RMS =1.7002224505238093e-04 -Step (Outer -- Inner) = 12 -- 11 RMS =1.6869355010188302e-04 -Step (Outer -- Inner) = 12 -- 12 RMS =7.7222261960317344e-05 -Step (Outer -- Inner) = 12 -- 13 RMS =4.8906354516939875e-05 -Step (Outer -- Inner) = 12 -- 14 RMS =4.8888798666508623e-05 -Step (Outer -- Inner) = 12 -- 15 RMS =4.8853291275675347e-05 -Step (Outer -- Inner) = 12 -- 16 RMS =4.8594959530935579e-05 -Step (Outer -- Inner) = 12 -- 17 RMS =1.5303743834539389e-06 -Step (Outer -- Inner) = 12 -- 18 RMS =3.3389631354276443e-07 -Step (Outer -- Inner) = 12 -- 19 RMS =3.1337319693079885e-07 -Step (Outer -- Inner) = 12 -- 20 RMS =3.1316399137765891e-07 -Step (Outer -- Inner) = 12 -- 21 RMS =3.1280078526645749e-07 -Step (Outer -- Inner) = 12 -- 22 RMS =3.1215880757079663e-07 -Step (Outer -- Inner) = 12 -- 23 RMS =3.1048812565045677e-07 -Step (Outer -- Inner) = 12 -- 24 RMS =3.0253469150995589e-07 -Step (Outer -- Inner) = 12 -- 25 RMS =2.6229396325918925e-07 -Step (Outer -- Inner) = 12 -- 26 RMS =2.2362489401159636e-07 -Step (Outer -- Inner) = 12 -- 27 RMS =1.9419774320327152e-07 -Step (Outer -- Inner) = 12 -- 28 RMS =1.6405124850354933e-07 -Step (Outer -- Inner) = 12 -- 29 RMS =1.4359460516584683e-07 -Step (Outer -- Inner) = 12 -- 30 RMS =1.2196510358394271e-07 -Step (Outer -- Inner) = 12 -- 31 RMS =1.0471259221525306e-07 -Step (Outer -- Inner) = 12 -- 32 RMS =8.9721756320446543e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 12 -- 1 RMS = 1.3689953282e-07 +Step (Outer -- Inner) = 12 -- 2 RMS = 5.1390479295e-04 +Step (Outer -- Inner) = 12 -- 3 RMS = 3.7497925955e-04 +Step (Outer -- Inner) = 12 -- 4 RMS = 2.7199540114e-04 +Step (Outer -- Inner) = 12 -- 5 RMS = 2.7194537379e-04 +Step (Outer -- Inner) = 12 -- 6 RMS = 2.7187306649e-04 +Step (Outer -- Inner) = 12 -- 7 RMS = 2.7173070296e-04 +Step (Outer -- Inner) = 12 -- 8 RMS = 2.7125719023e-04 +Step (Outer -- Inner) = 12 -- 9 RMS = 2.6505906148e-04 +Step (Outer -- Inner) = 12 -- 10 RMS = 2.1430097587e-04 +Step (Outer -- Inner) = 12 -- 11 RMS = 1.3975412781e-04 +Step (Outer -- Inner) = 12 -- 12 RMS = 1.0822379615e-04 +Step (Outer -- Inner) = 12 -- 13 RMS = 1.0806580886e-04 +Step (Outer -- Inner) = 12 -- 14 RMS = 1.0643298846e-04 +Step (Outer -- Inner) = 12 -- 15 RMS = 8.3228637633e-05 +Step (Outer -- Inner) = 12 -- 16 RMS = 6.8903556420e-05 +Step (Outer -- Inner) = 12 -- 17 RMS = 3.5654470323e-05 +Step (Outer -- Inner) = 12 -- 18 RMS = 2.3822228917e-05 +Step (Outer -- Inner) = 12 -- 19 RMS = 2.3812822320e-05 +Step (Outer -- Inner) = 12 -- 20 RMS = 2.3787321729e-05 +Step (Outer -- Inner) = 12 -- 21 RMS = 2.3610210355e-05 +Step (Outer -- Inner) = 12 -- 22 RMS = 1.1804841124e-05 +Step (Outer -- Inner) = 12 -- 23 RMS = 7.7798088078e-06 +Step (Outer -- Inner) = 12 -- 24 RMS = 7.7767036872e-06 +Step (Outer -- Inner) = 12 -- 25 RMS = 7.7682177206e-06 +Step (Outer -- Inner) = 12 -- 26 RMS = 7.7079454829e-06 +Step (Outer -- Inner) = 12 -- 27 RMS = 4.1553982434e-06 +Step (Outer -- Inner) = 12 -- 28 RMS = 2.8673753034e-06 +Step (Outer -- Inner) = 12 -- 29 RMS = 2.8659816557e-06 +Step (Outer -- Inner) = 12 -- 30 RMS = 2.8615105755e-06 +Step (Outer -- Inner) = 12 -- 31 RMS = 2.8104161062e-06 +Step (Outer -- Inner) = 12 -- 32 RMS = 2.2508168275e-06 +Step (Outer -- Inner) = 12 -- 33 RMS = 1.7850284402e-06 +Step (Outer -- Inner) = 12 -- 34 RMS = 1.4949588952e-06 +Step (Outer -- Inner) = 12 -- 35 RMS = 6.5165216756e-07 +Step (Outer -- Inner) = 12 -- 36 RMS = 3.9049015220e-07 +Step (Outer -- Inner) = 12 -- 37 RMS = 3.9038036712e-07 +Step (Outer -- Inner) = 12 -- 38 RMS = 3.9016433301e-07 +Step (Outer -- Inner) = 12 -- 39 RMS = 3.8941661090e-07 +Step (Outer -- Inner) = 12 -- 40 RMS = 3.7762906561e-07 +Step (Outer -- Inner) = 12 -- 41 RMS = 3.0896689821e-07 +Step (Outer -- Inner) = 12 -- 42 RMS = 1.2325604779e-07 +Step (Outer -- Inner) = 12 -- 43 RMS = 2.3158554356e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -3.0445989946570654e-08 -5.9111085390077968e-09 2.3189998108922927e+00 --3.0259539033844157e-08 5.8543583309107716e-09 2.3189998969154537e+00 +ATOM 1 5.1209804289e-10 2.1986440237e-10 2.3189999591e+00 +ATOM 2 -5.0924744959e-10 -2.1870744173e-10 2.3189999607e+00 Inner optimization for lambda ends. =============================================================================== - GE13 -6.818772e+03 -1.118148e-05 5.717e-05 1.600e+01 + GE13 -6.818772e+03 -1.845591e-05 9.602e-05 9.716e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -1.8834261614621395e-11 -6.5122479478317608e-12 2.3402989308131283e-06 --8.6848163371636231e-12 -2.2966090705987256e-12 2.3361616193459371e-06 +ATOM 1 4.7087086640e-11 2.7886563618e-11 8.8157966493e-06 +ATOM 2 6.6521769191e-11 3.5369164578e-11 8.8115104747e-06 initial spin: -3.9588347528804712e-08 -7.8781002390650586e-09 2.3189998747672269e+00 --3.9353505074545431e-08 7.8069507412993339e-09 2.3189997835140517e+00 +ATOM 1 -2.0417214666e-08 -8.4237702179e-09 2.3190001630e+00 +ATOM 2 2.0275255914e-08 8.3789610626e-09 2.3189997478e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 13 -- 1 RMS =1.0471259221525306e-07 -Step (Outer -- Inner) = 13 -- 2 RMS =9.0629926447149075e-05 -Step (Outer -- Inner) = 13 -- 3 RMS =8.8159202959272660e-05 -Step (Outer -- Inner) = 13 -- 4 RMS =8.4079189670157380e-05 -Step (Outer -- Inner) = 13 -- 5 RMS =4.7962033774921200e-05 -Step (Outer -- Inner) = 13 -- 6 RMS =2.1501090108867297e-05 -Step (Outer -- Inner) = 13 -- 7 RMS =2.1494352286542875e-05 -Step (Outer -- Inner) = 13 -- 8 RMS =2.1482056632944782e-05 -Step (Outer -- Inner) = 13 -- 9 RMS =2.1440007039229010e-05 -Step (Outer -- Inner) = 13 -- 10 RMS =2.0581611626563593e-05 -Step (Outer -- Inner) = 13 -- 11 RMS =1.7237829055230992e-05 -Step (Outer -- Inner) = 13 -- 12 RMS =1.6852231117153231e-05 -Step (Outer -- Inner) = 13 -- 13 RMS =1.3799351170314822e-05 -Step (Outer -- Inner) = 13 -- 14 RMS =4.5536057575399805e-06 -Step (Outer -- Inner) = 13 -- 15 RMS =2.3645829846929389e-06 -Step (Outer -- Inner) = 13 -- 16 RMS =2.3628467395935705e-06 -Step (Outer -- Inner) = 13 -- 17 RMS =2.3618227577188471e-06 -Step (Outer -- Inner) = 13 -- 18 RMS =2.3584371842502579e-06 -Step (Outer -- Inner) = 13 -- 19 RMS =2.3160971316046464e-06 -Step (Outer -- Inner) = 13 -- 20 RMS =1.9018928852497990e-06 -Step (Outer -- Inner) = 13 -- 21 RMS =1.4555450727560327e-06 -Step (Outer -- Inner) = 13 -- 22 RMS =1.2238820115331417e-06 -Step (Outer -- Inner) = 13 -- 23 RMS =1.1918081665353775e-06 -Step (Outer -- Inner) = 13 -- 24 RMS =9.8154105683611036e-07 -Step (Outer -- Inner) = 13 -- 25 RMS =2.1834836896220894e-07 -Step (Outer -- Inner) = 13 -- 26 RMS =9.1066823427428466e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 13 -- 1 RMS = 1.2325604779e-07 +Step (Outer -- Inner) = 13 -- 2 RMS = 8.9434907467e-05 +Step (Outer -- Inner) = 13 -- 3 RMS = 8.6450990006e-05 +Step (Outer -- Inner) = 13 -- 4 RMS = 8.2322014229e-05 +Step (Outer -- Inner) = 13 -- 5 RMS = 8.0559398790e-05 +Step (Outer -- Inner) = 13 -- 6 RMS = 7.2484923089e-05 +Step (Outer -- Inner) = 13 -- 7 RMS = 6.0198184961e-05 +Step (Outer -- Inner) = 13 -- 8 RMS = 4.1949801973e-05 +Step (Outer -- Inner) = 13 -- 9 RMS = 4.1930404012e-05 +Step (Outer -- Inner) = 13 -- 10 RMS = 4.1871858100e-05 +Step (Outer -- Inner) = 13 -- 11 RMS = 4.1325954841e-05 +Step (Outer -- Inner) = 13 -- 12 RMS = 3.0707916577e-05 +Step (Outer -- Inner) = 13 -- 13 RMS = 2.5496357619e-05 +Step (Outer -- Inner) = 13 -- 14 RMS = 2.4470599995e-05 +Step (Outer -- Inner) = 13 -- 15 RMS = 1.9864678667e-05 +Step (Outer -- Inner) = 13 -- 16 RMS = 1.8223333768e-05 +Step (Outer -- Inner) = 13 -- 17 RMS = 1.3848917846e-05 +Step (Outer -- Inner) = 13 -- 18 RMS = 1.3792219596e-05 +Step (Outer -- Inner) = 13 -- 19 RMS = 9.6548631312e-06 +Step (Outer -- Inner) = 13 -- 20 RMS = 4.6760275234e-06 +Step (Outer -- Inner) = 13 -- 21 RMS = 4.6728990914e-06 +Step (Outer -- Inner) = 13 -- 22 RMS = 4.6597783713e-06 +Step (Outer -- Inner) = 13 -- 23 RMS = 4.1100031658e-06 +Step (Outer -- Inner) = 13 -- 24 RMS = 3.0089368349e-06 +Step (Outer -- Inner) = 13 -- 25 RMS = 3.0052336445e-06 +Step (Outer -- Inner) = 13 -- 26 RMS = 2.9764425451e-06 +Step (Outer -- Inner) = 13 -- 27 RMS = 1.8085253834e-06 +Step (Outer -- Inner) = 13 -- 28 RMS = 1.3579858122e-06 +Step (Outer -- Inner) = 13 -- 29 RMS = 1.3566656611e-06 +Step (Outer -- Inner) = 13 -- 30 RMS = 1.3487703053e-06 +Step (Outer -- Inner) = 13 -- 31 RMS = 3.1322161172e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -1.9032760116696606e-09 -4.0920688371396783e-10 2.3190001524830186e+00 --1.8922218821134068e-09 4.0587564095972526e-10 2.3190001627894095e+00 +ATOM 1 4.3248693105e-08 1.0255893186e-08 2.3189999778e+00 +ATOM 2 -4.3039228751e-08 -1.0226080157e-08 2.3190000382e+00 Inner optimization for lambda ends. =============================================================================== - GE14 -6.818772e+03 -2.012289e-06 3.984e-05 1.482e+01 + GE14 -6.818772e+03 -3.849826e-07 2.025e-05 8.291e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --3.6331890008832826e-11 8.6503361103042671e-12 -3.8608039479307363e-06 -3.3747608469084893e-11 -6.1446624711503798e-12 -3.8600865929318719e-06 +ATOM 1 -2.6084283113e-10 -1.4728229148e-10 2.7787139161e-06 +ATOM 2 -1.5336054278e-10 -7.8858596408e-11 2.7783023372e-06 initial spin: --1.0113648811185112e-07 2.1388495141586006e-08 2.3190004890939746e+00 -1.0054735643418452e-07 -2.1209073976180509e-08 2.3189998400078355e+00 +ATOM 1 1.4382507515e-08 8.9658296834e-09 2.3190028060e+00 +ATOM 2 -1.4533375426e-08 -8.9989778490e-09 2.3190017437e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.3190000000000000e+00 -Step (Outer -- Inner) = 14 -- 1 RMS =2.1834836896220894e-07 -Step (Outer -- Inner) = 14 -- 2 RMS =9.4363423580675192e-05 -Step (Outer -- Inner) = 14 -- 3 RMS =5.2426711313379071e-05 -Step (Outer -- Inner) = 14 -- 4 RMS =2.8953165659385747e-05 -Step (Outer -- Inner) = 14 -- 5 RMS =2.8947467392966807e-05 -Step (Outer -- Inner) = 14 -- 6 RMS =2.8939693025794424e-05 -Step (Outer -- Inner) = 14 -- 7 RMS =2.8925097109399378e-05 -Step (Outer -- Inner) = 14 -- 8 RMS =2.8878765640956112e-05 -Step (Outer -- Inner) = 14 -- 9 RMS =2.8318923287137173e-05 -Step (Outer -- Inner) = 14 -- 10 RMS =2.3083463803027426e-05 -Step (Outer -- Inner) = 14 -- 11 RMS =1.7387434205959373e-05 -Step (Outer -- Inner) = 14 -- 12 RMS =1.4509387219552405e-05 -Step (Outer -- Inner) = 14 -- 13 RMS =1.4220091833386113e-05 -Step (Outer -- Inner) = 14 -- 14 RMS =1.1621767257995693e-05 -Step (Outer -- Inner) = 14 -- 15 RMS =8.2937870620481970e-06 -Step (Outer -- Inner) = 14 -- 16 RMS =6.7639230720378204e-06 -Step (Outer -- Inner) = 14 -- 17 RMS =6.7372712108173506e-06 -Step (Outer -- Inner) = 14 -- 18 RMS =4.5051864638158141e-06 -Step (Outer -- Inner) = 14 -- 19 RMS =2.0927283163561931e-06 -Step (Outer -- Inner) = 14 -- 20 RMS =2.0915129504406515e-06 -Step (Outer -- Inner) = 14 -- 21 RMS =2.0873991238437520e-06 -Step (Outer -- Inner) = 14 -- 22 RMS =2.0243029362439335e-06 -Step (Outer -- Inner) = 14 -- 23 RMS =1.6947706620588884e-06 -Step (Outer -- Inner) = 14 -- 24 RMS =1.4162211379700505e-06 -Step (Outer -- Inner) = 14 -- 25 RMS =9.4495777783648219e-07 -Step (Outer -- Inner) = 14 -- 26 RMS =9.4408575010166277e-07 -Step (Outer -- Inner) = 14 -- 27 RMS =9.3951057377223707e-07 -Step (Outer -- Inner) = 14 -- 28 RMS =4.0782221389920101e-07 -Step (Outer -- Inner) = 14 -- 29 RMS =8.3047966180461044e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.3190000000e+00 +Step (Outer -- Inner) = 14 -- 1 RMS = 1.3487703053e-06 +Step (Outer -- Inner) = 14 -- 2 RMS = 2.7734508574e-05 +Step (Outer -- Inner) = 14 -- 3 RMS = 1.6377913001e-05 +Step (Outer -- Inner) = 14 -- 4 RMS = 9.6183017621e-06 +Step (Outer -- Inner) = 14 -- 5 RMS = 9.6165164990e-06 +Step (Outer -- Inner) = 14 -- 6 RMS = 9.6140865047e-06 +Step (Outer -- Inner) = 14 -- 7 RMS = 9.6096043839e-06 +Step (Outer -- Inner) = 14 -- 8 RMS = 9.5961536798e-06 +Step (Outer -- Inner) = 14 -- 9 RMS = 9.4661869905e-06 +Step (Outer -- Inner) = 14 -- 10 RMS = 7.3007165109e-06 +Step (Outer -- Inner) = 14 -- 11 RMS = 6.1207027497e-06 +Step (Outer -- Inner) = 14 -- 12 RMS = 4.6839801081e-06 +Step (Outer -- Inner) = 14 -- 13 RMS = 2.7280475257e-06 +Step (Outer -- Inner) = 14 -- 14 RMS = 2.7264651134e-06 +Step (Outer -- Inner) = 14 -- 15 RMS = 2.7206140150e-06 +Step (Outer -- Inner) = 14 -- 16 RMS = 2.6050145479e-06 +Step (Outer -- Inner) = 14 -- 17 RMS = 2.1153299866e-06 +Step (Outer -- Inner) = 14 -- 18 RMS = 2.0139363325e-06 +Step (Outer -- Inner) = 14 -- 19 RMS = 1.6051466787e-06 +Step (Outer -- Inner) = 14 -- 20 RMS = 1.5393676367e-06 +Step (Outer -- Inner) = 14 -- 21 RMS = 1.2330853677e-06 +Step (Outer -- Inner) = 14 -- 22 RMS = 1.1145493083e-06 +Step (Outer -- Inner) = 14 -- 23 RMS = 8.1942404762e-07 +Step (Outer -- Inner) = 14 -- 24 RMS = 8.1643016730e-07 +Step (Outer -- Inner) = 14 -- 25 RMS = 6.5487392325e-07 +Step (Outer -- Inner) = 14 -- 26 RMS = 3.9867552472e-07 +Step (Outer -- Inner) = 14 -- 27 RMS = 3.9833931035e-07 +Step (Outer -- Inner) = 14 -- 28 RMS = 3.9661550980e-07 +Step (Outer -- Inner) = 14 -- 29 RMS = 2.4876215721e-07 +Step (Outer -- Inner) = 14 -- 30 RMS = 1.0425595566e-07 +Step (Outer -- Inner) = 14 -- 31 RMS = 1.0419010293e-07 +Step (Outer -- Inner) = 14 -- 32 RMS = 1.0393955998e-07 +Step (Outer -- Inner) = 14 -- 33 RMS = 9.6459006250e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --2.6283390126014169e-10 4.0942750566573219e-11 2.3189998558196123e+00 -2.6132916226685946e-10 -4.1186802880433703e-11 2.3189998564950760e+00 +ATOM 1 -5.7625536503e-09 -1.9522618017e-09 2.3190000595e+00 +ATOM 2 5.7899023967e-09 1.9687440647e-09 2.3190002285e+00 Inner optimization for lambda ends. =============================================================================== - GE15 -6.818772e+03 -5.602484e-07 3.316e-06 1.516e+01 -Total Magnetism on atom: 0 (1.6235762582710421e-08, 1.0871843547746245e-09, 2.3190005252130326e+00) -Total Magnetism on atom: 1 (-1.6178644357582775e-08, -1.0481780629475682e-09, 2.3189991505664298e+00) + GE15 -6.818772e+03 -5.513405e-07 7.543e-06 8.513e+00 +Total Magnetism on atom: 0 (3.3850606944385332e-09, 2.6279370143561925e-09, 2.3190001503161288e+00) +Total Magnetism on atom: 1 (-3.3009347071044251e-09, -2.5785171130694502e-09, 2.3190002054014229e+00) TIME STATISTICS ------------------------------------------------------------------------------------ CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) ------------------------------------------------------------------------------------ - total 226.96 9 25.22 100.00 -Driver reading 0.01 1 0.01 0.00 -Input Init 0.01 1 0.01 0.00 + total 115.36 9 12.82 100.00 +Driver reading 0.04 1 0.04 0.03 +Input Init 0.03 1 0.03 0.02 Input_Conv Convert 0.00 1 0.00 0.00 -Driver driver_line 226.95 1 226.95 100.00 +Driver driver_line 115.32 1 115.32 99.97 UnitCell check_tau 0.00 1 0.00 0.00 -PW_Basis setuptransform 0.20 1 0.20 0.09 +PW_Basis setuptransform 0.01 1 0.01 0.01 PW_Basis distributeg 0.00 1 0.00 0.00 mymath heapsort 0.00 3 0.00 0.00 -PW_Basis_K setuptransform 0.05 1 0.05 0.02 +PW_Basis_K setuptransform 0.01 1 0.01 0.00 PW_Basis_K distributeg 0.00 1 0.00 0.00 PW_Basis setup_struc_factor 0.00 1 0.00 0.00 -ORB_control read_orb_first 0.28 1 0.28 0.12 -LCAO_Orbitals Read_Orbitals 0.28 1 0.28 0.12 -NOrbital_Lm extra_uniform 0.01 9 0.00 0.00 +ORB_control read_orb_first 0.09 1 0.09 0.08 +LCAO_Orbitals Read_Orbitals 0.09 1 0.09 0.08 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 -Sphbes Spherical_Bessel 0.04 10284 0.00 0.02 +Sphbes Spherical_Bessel 0.04 10252 0.00 0.03 ppcell_vl init_vloc 0.01 1 0.01 0.00 -Ions opt_ions 226.19 1 226.19 99.66 -ESolver_KS_LCAO Run 226.19 1 226.19 99.66 -ESolver_KS_LCAO beforescf 0.14 1 0.14 0.06 -ESolver_KS_LCAO beforesolver 0.11 1 0.11 0.05 -ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.01 +Ions opt_ions 114.91 1 114.91 99.61 +ESolver_KS_LCAO Run 114.91 1 114.91 99.61 +ESolver_KS_LCAO beforescf 0.12 1 0.12 0.10 +ESolver_KS_LCAO beforesolver 0.10 1 0.10 0.08 +ESolver_KS_LCAO set_matrix_grid 0.04 1 0.04 0.03 atom_arrange search 0.00 1 0.00 0.00 -Grid_Technique init 0.03 1 0.03 0.01 -Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Grid_Technique init 0.03 1 0.03 0.03 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.01 Record_adj for_2d 0.00 1 0.00 0.00 Grid_Driver Find_atom 0.00 50 0.00 0.00 LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 @@ -755,56 +729,59 @@ Veff initialize_HR 0.00 1 0.00 0. OverlapNew initialize_SR 0.00 1 0.00 0.00 EkineticNew initialize_HR 0.00 1 0.00 0.00 NonlocalNew initialize_HR 0.00 1 0.00 0.00 -Charge set_rho_core 0.01 1 0.01 0.00 -PW_Basis recip2real 0.03 198 0.00 0.01 +Charge set_rho_core 0.01 1 0.01 0.01 +PW_Basis recip2real 0.03 198 0.00 0.02 PW_Basis gathers_scatterp 0.01 198 0.00 0.01 -Charge atomic_rho 0.01 1 0.01 0.00 +Charge atomic_rho 0.01 1 0.01 0.01 Potential init_pot 0.01 1 0.01 0.01 -Potential update_from_charge 0.19 16 0.01 0.08 +Potential update_from_charge 0.10 16 0.01 0.09 Potential cal_fixed_v 0.00 1 0.00 0.00 PotLocal cal_fixed_v 0.00 1 0.00 0.00 -Potential cal_v_eff 0.19 16 0.01 0.08 +Potential cal_v_eff 0.10 16 0.01 0.09 H_Hartree_pw v_hartree 0.01 16 0.00 0.00 -PW_Basis real2recip 0.03 176 0.00 0.01 +PW_Basis real2recip 0.02 176 0.00 0.02 PW_Basis gatherp_scatters 0.01 176 0.00 0.01 -PotXC cal_v_eff 0.18 16 0.01 0.08 -XC_Functional v_xc 0.18 16 0.01 0.08 +PotXC cal_v_eff 0.09 16 0.01 0.08 +XC_Functional v_xc 0.09 16 0.01 0.08 +Potential interpolate_vrs 0.00 16 0.00 0.00 H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 -HSolverLCAO solve 213.55 793 0.27 94.09 -HamiltLCAO updateHk 107.06 6344 0.02 47.17 -OperatorLCAO init 90.59 25376 0.00 39.91 -Veff contributeHR 88.45 15 5.90 38.97 -Gint_interface cal_gint 147.83 75 1.97 65.14 -Gint_interface cal_gint_vlocal 84.00 60 1.40 37.01 -Gint_Tools cal_psir_ylm 8.96 21600 0.00 3.95 -Gint_k transfer_pvpR 4.44 15 0.30 1.96 -OverlapNew calculate_SR 0.27 1 0.27 0.12 -OverlapNew contributeHk 7.52 6344 0.00 3.31 -EkineticNew contributeHR 0.27 15 0.02 0.12 -EkineticNew calculate_HR 0.27 1 0.27 0.12 -NonlocalNew contributeHR 1.80 15 0.12 0.79 -NonlocalNew calculate_HR 1.77 1 1.77 0.78 -OperatorScLambda contributeHk 1.29 6344 0.00 0.57 -SpinConstrain cal_h_lambda 1.23 6344 0.00 0.54 -OperatorLCAO contributeHk 7.35 6344 0.00 3.24 -HSolverLCAO hamiltSolvePsiK 38.25 6344 0.01 16.85 -DiagoElpa elpa_solve 34.86 6344 0.01 15.36 -ElecStateLCAO psiToRho 67.05 15 4.47 29.54 -elecstate cal_dm 0.93 793 0.00 0.41 -psiMulPsiMpi pdgemm 0.89 6344 0.00 0.39 -DensityMatrix cal_DMR 0.13 15 0.01 0.06 - Local_Orbital_wfc wfc_2d_to_grid 1.11 6352 0.00 0.49 -Gint transfer_DMR 1.15 15 0.08 0.51 -Gint_interface cal_gint_rho 63.83 15 4.26 28.12 -HamiltLCAO updateSk 7.56 6480 0.00 3.33 +HSolverLCAO solve 108.49 739 0.15 94.04 +HamiltLCAO updateHk 47.81 5912 0.01 41.44 +OperatorLCAO init 40.33 23648 0.00 34.96 +Veff contributeHR 39.38 15 2.63 34.13 +Gint_interface cal_gint 64.95 75 0.87 56.30 +Gint_interface cal_gint_vlocal 36.81 60 0.61 31.91 +Gint_Tools cal_psir_ylm 3.40 10800 0.00 2.95 +Gint_k transfer_pvpR 2.57 15 0.17 2.22 +OverlapNew calculate_SR 0.13 1 0.13 0.11 +OverlapNew contributeHk 3.54 5912 0.00 3.07 +EkineticNew contributeHR 0.13 15 0.01 0.11 +EkineticNew calculate_HR 0.13 1 0.13 0.11 +NonlocalNew contributeHR 0.79 15 0.05 0.68 +NonlocalNew calculate_HR 0.77 1 0.77 0.67 +OperatorScLambda contributeHk 0.54 5912 0.00 0.46 +SpinConstrain cal_h_lambda 0.51 5912 0.00 0.44 +OperatorLCAO contributeHk 3.24 5912 0.00 2.81 +HSolverLCAO hamiltSolvePsiK 29.46 5912 0.00 25.54 +DiagoElpa elpa_solve 27.33 5912 0.00 23.69 +ElecStateLCAO psiToRho 29.60 15 1.97 25.66 +elecstate cal_dm 0.62 739 0.00 0.54 +psiMulPsiMpi pdgemm 0.60 5912 0.00 0.52 +DensityMatrix cal_DMR 0.07 15 0.00 0.06 + Local_Orbital_wfc wfc_2d_to_grid 1.55 5920 0.00 1.35 +Gint transfer_DMR 0.84 15 0.06 0.73 +Gint_interface cal_gint_rho 28.14 15 1.88 24.39 +HamiltLCAO updateSk 3.54 6048 0.00 3.07 Charge_Mixing get_drho 0.00 15 0.00 0.00 -Charge mix_rho 0.02 14 0.00 0.01 -Charge Pulay_mixing 0.01 14 0.00 0.00 -SpinConstrain cal_mw_from_lambda 148.64 778 0.19 65.49 -ModuleIO write_istate_info 0.00 1 0.00 0.00 +Charge mix_rho 0.01 14 0.00 0.01 +Charge Pulay_mixing 0.00 14 0.00 0.00 +SpinConstrain cal_mw_from_lambda 80.21 724 0.11 69.53 +ModuleIO write_istate_info 0.01 1 0.01 0.01 ------------------------------------------------------------------------------------ - START Time : Mon Oct 30 05:50:28 2023 - FINISH Time : Mon Oct 30 05:54:15 2023 - TOTAL Time : 227 + ---------------------------------------------------------- + + START Time : Thu Nov 16 17:35:32 2023 + FINISH Time : Thu Nov 16 17:37:27 2023 + TOTAL Time : 115 SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/noncollinear/BCC_Fe_NC_ground_state/reference/mulliken.txt.ref b/examples/noncollinear/BCC_Fe_NC_ground_state/reference/mulliken.txt.ref index 60b25b233b..abce4ef677 100644 --- a/examples/noncollinear/BCC_Fe_NC_ground_state/reference/mulliken.txt.ref +++ b/examples/noncollinear/BCC_Fe_NC_ground_state/reference/mulliken.txt.ref @@ -3,22 +3,22 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 0.7193 0 0 -0.05315 - sum over m 0.7193 0 0 -0.05315 +s 0 0.7193 0 0 -0.05316 + sum over m 0.7193 0 0 -0.05316 s 1 1.577 0 0 -0.04318 sum over m 1.577 0 0 -0.04318 -s 2 0.001404 0 0 0.02999 - sum over m 0.001404 0 0 0.02999 -s 3 0.004728 0 0 -6.937e-05 - sum over m 0.004728 0 0 -6.937e-05 - sum over m+zeta 2.303 0 0 -0.0664 +s 2 0.001405 0 0 0.03 + sum over m 0.001405 0 0 0.03 +s 3 0.004728 0 0 -6.945e-05 + sum over m 0.004728 0 0 -6.945e-05 + sum over m+zeta 2.303 0 0 -0.06642 pz 0 1.988 0 0 -0.002066 px 0 1.988 0 0 -0.002065 py 0 1.988 0 0 -0.002065 sum over m 5.965 0 0 -0.006196 -pz 1 0.3102 0 0 0.05373 -px 1 0.3102 0 0 0.05367 -py 1 0.3102 0 0 0.05367 +pz 1 0.3102 0 0 0.05374 +px 1 0.3102 0 0 0.05368 +py 1 0.3102 0 0 0.05368 sum over m 0.9305 0 0 0.1611 sum over m+zeta 6.896 0 0 0.1549 dz^2 0 1.242 0 0 0.5836 @@ -27,20 +27,20 @@ dyz 0 1.373 dx^2-y^2 0 1.242 0 0 0.5836 dxy 0 1.374 0 0 0.3384 sum over m 6.605 0 0 2.183 -dz^2 1 0.04733 0 0 0.01432 +dz^2 1 0.04733 0 0 0.01433 dxz 1 0.01611 0 0 0.004316 dyz 1 0.01611 0 0 0.004316 dx^2-y^2 1 0.0473 0 0 0.01431 dxy 1 0.01609 0 0 0.00434 sum over m 0.1429 0 0 0.0416 sum over m+zeta 6.748 0 0 2.225 -fz^3 0 0.005542 0 0 0.0007745 -fxz^2 0 0.009025 0 0 0.0005368 -fyz^2 0 0.009025 0 0 0.0005368 +fz^3 0 0.005542 0 0 0.0007746 +fxz^2 0 0.009025 0 0 0.0005367 +fyz^2 0 0.009025 0 0 0.0005367 fzx^2-zy^2 0 0.01111 0 0 0.0003961 fxyz 0 0.003876 0 0 0.001951 -fx^3-3*xy^2 0 0.007632 0 0 0.000632 -f3yx^2-y^3 0 0.007632 0 0 0.000632 +fx^3-3*xy^2 0 0.007632 0 0 0.0006321 +f3yx^2-y^3 0 0.007632 0 0 0.0006321 sum over m 0.05385 0 0 0.005459 sum over m+zeta 0.05385 0 0 0.005459 Total Charge on atom: Fe 16 @@ -48,22 +48,22 @@ Total Magnetism on atom: Fe (0, 0, 2.319) 1 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 0.7193 0 0 -0.05315 - sum over m 0.7193 0 0 -0.05315 +s 0 0.7193 0 0 -0.05316 + sum over m 0.7193 0 0 -0.05316 s 1 1.577 0 0 -0.04318 sum over m 1.577 0 0 -0.04318 -s 2 0.001404 0 0 0.02999 - sum over m 0.001404 0 0 0.02999 -s 3 0.004728 0 0 -6.937e-05 - sum over m 0.004728 0 0 -6.937e-05 - sum over m+zeta 2.303 0 0 -0.0664 +s 2 0.001405 0 0 0.03 + sum over m 0.001405 0 0 0.03 +s 3 0.004728 0 0 -6.945e-05 + sum over m 0.004728 0 0 -6.945e-05 + sum over m+zeta 2.303 0 0 -0.06642 pz 0 1.988 0 0 -0.002066 px 0 1.988 0 0 -0.002065 py 0 1.988 0 0 -0.002065 sum over m 5.965 0 0 -0.006196 -pz 1 0.3102 0 0 0.05373 -px 1 0.3102 0 0 0.05367 -py 1 0.3102 0 0 0.05367 +pz 1 0.3102 0 0 0.05374 +px 1 0.3102 0 0 0.05368 +py 1 0.3102 0 0 0.05368 sum over m 0.9305 0 0 0.1611 sum over m+zeta 6.896 0 0 0.1549 dz^2 0 1.242 0 0 0.5836 @@ -72,20 +72,20 @@ dyz 0 1.373 dx^2-y^2 0 1.242 0 0 0.5836 dxy 0 1.374 0 0 0.3384 sum over m 6.605 0 0 2.183 -dz^2 1 0.04733 0 0 0.01432 +dz^2 1 0.04733 0 0 0.01433 dxz 1 0.01611 0 0 0.004316 dyz 1 0.01611 0 0 0.004316 dx^2-y^2 1 0.0473 0 0 0.01431 dxy 1 0.01609 0 0 0.00434 sum over m 0.1429 0 0 0.0416 sum over m+zeta 6.748 0 0 2.225 -fz^3 0 0.005542 0 0 0.0007745 -fxz^2 0 0.009025 0 0 0.0005368 -fyz^2 0 0.009025 0 0 0.0005368 +fz^3 0 0.005542 0 0 0.0007746 +fxz^2 0 0.009025 0 0 0.0005367 +fyz^2 0 0.009025 0 0 0.0005367 fzx^2-zy^2 0 0.01111 0 0 0.0003961 fxyz 0 0.003876 0 0 0.001951 -fx^3-3*xy^2 0 0.007632 0 0 0.000632 -f3yx^2-y^3 0 0.007632 0 0 0.000632 +fx^3-3*xy^2 0 0.007632 0 0 0.0006321 +f3yx^2-y^3 0 0.007632 0 0 0.0006321 sum over m 0.05385 0 0 0.005459 sum over m+zeta 0.05385 0 0 0.005459 Total Charge on atom: Fe 16 diff --git a/examples/noncollinear/BCC_Fe_NC_ground_state/reference/running_scf.log.ref b/examples/noncollinear/BCC_Fe_NC_ground_state/reference/running_scf.log.ref deleted file mode 100644 index e1bb48c5fe..0000000000 --- a/examples/noncollinear/BCC_Fe_NC_ground_state/reference/running_scf.log.ref +++ /dev/null @@ -1,1247 +0,0 @@ - - ABACUS v3.4.1 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Start Time is Mon Oct 30 05:44:12 2023 - - ------------------------------------------------------------------------------------ - - READING GENERAL INFORMATION - global_out_dir = OUT.ABACUS/ - global_in_card = INPUT - pseudo_dir = - orbital_dir = - DRANK = 1 - DSIZE = 8 - DCOLOR = 1 - GRANK = 1 - GSIZE = 1 - The esolver type has been set to : ksdft_lcao - - - - - >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - | | - | Reading atom information in unitcell: | - | From the input file and the structure file we know the number of | - | different elments in this unitcell, then we list the detail | - | information for each element, especially the zeta and polar atomic | - | orbital number for each element. The total atom number is counted. | - | We calculate the nearest atom distance for each atom and show the | - | Cartesian and Direct coordinates for each atom. We list the file | - | address for atomic orbitals. The volume and the lattice vectors | - | in real and reciprocal space is also shown. | - | | - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - - - - READING UNITCELL INFORMATION - ntype = 1 - lattice constant (Bohr) = 1.88973 - lattice constant (Angstrom) = 1 - - READING ATOM TYPE 1 - atom label = Fe - L=0, number of zeta = 4 - L=1, number of zeta = 2 - L=2, number of zeta = 2 - L=3, number of zeta = 1 - number of atom for this type = 2 - magnetization of element 1 = [ 0, 0, 5 ] - - TOTAL ATOM NUMBER = 2 -DIRECT COORDINATES - atom x y z mag vx vy vz -taud_Fe1 0.0000000000 0.0000000000 0.0000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 - - - Volume (Bohr^3) = 153.409 - Volume (A^3) = 22.7329 - - Lattice vectors: (Cartesian coordinate: in unit of a_0) - +2.83282 +0 +0 - +0 +2.83282 +0 - +0 +0 +2.83282 - Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) - +0.353006 -0 +0 - -0 +0.353006 -0 - +0 -0 +0.353006 - - - - - >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - | | - | Reading pseudopotentials files: | - | The pseudopotential file is in UPF format. The 'NC' indicates that | - | the type of pseudopotential is 'norm conserving'. Functional of | - | exchange and correlation is decided by 4 given parameters in UPF | - | file. We also read in the 'core correction' if there exists. | - | Also we can read the valence electrons number and the maximal | - | angular momentum used in this pseudopotential. We also read in the | - | trail wave function, trail atomic density and local-pseudopotential| - | on logrithmic grid. The non-local pseudopotential projector is also| - | read in if there is any. | - | | - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - - - - PAO radial cut off (Bohr) = 15 - - Read in pseudopotential file is Fe.upf - pseudopotential type = NC - exchange-correlation functional = PBE - nonlocal core correction = 1 - valence electrons = 16 - lmax = 2 - number of zeta = 6 - number of projectors = 10 - L of projector = 0 - L of projector = 0 - L of projector = 1 - L of projector = 1 - L of projector = 1 - L of projector = 1 - L of projector = 2 - L of projector = 2 - L of projector = 2 - L of projector = 2 - initial pseudo atomic orbital number = 40 - NLOCAL = 108 - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - - - - - >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - | | - | Setup plane waves of charge/potential: | - | Use the energy cutoff and the lattice vectors to generate the | - | dimensions of FFT grid. The number of FFT grid on each processor | - | is 'nrxx'. The number of plane wave basis in reciprocal space is | - | different for charege/potential and wave functions. We also set | - | the 'sticks' for the parallel of FFT. The number of plane waves | - | is 'npw' in each processor. | - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - - - - - SETUP THE PLANE WAVE BASIS - energy cutoff for charge/potential (unit:Ry) = 400 - fft grid for charge/potential = [ 36, 36, 36 ] - fft grid division = [ 3, 3, 3 ] - big fft grid for charge/potential = [ 12, 12, 12 ] - nbxx = 288 - nrxx = 7776 - - SETUP PLANE WAVES FOR CHARGE/POTENTIAL - number of plane waves = 20719 - number of sticks = 917 - - PARALLEL PW FOR CHARGE/POTENTIAL - PROC COLUMNS(POT) PW - 1 114 2590 - 2 114 2590 - 3 114 2590 - 4 116 2590 - 5 116 2590 - 6 115 2589 - 7 114 2590 - 8 114 2590 - --------------- sum ------------------- - 8 917 20719 - number of |g| = 234 - max |g| = 36.1378 - min |g| = 0.124613 - - SETUP THE ELECTRONS NUMBER - electron number of element Fe = 16 - total electron number of element Fe = 32 - AUTOSET number of electrons: = 32 - DONE : SETUP UNITCELL Time : 0.287336 (SEC) - - - - - - >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - | | - | Setup K-points | - | We setup the k-points according to input parameters. | - | The reduced k-points are set according to symmetry operations. | - | We treat the spin as another set of k-points. | - | | - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - - - - - SETUP K-POINTS - nspin = 4 - Input type of k points = Monkhorst-Pack(Gamma) - nkstot = 8 - nkstot_ibz = 8 - IBZ DirectX DirectY DirectZ Weight ibz2bz - 1 0 0 0 0.125 0 - 2 0.5 0 0 0.125 1 - 3 0 0.5 0 0.125 2 - 4 0.5 0.5 0 0.125 3 - 5 0 0 0.5 0.125 4 - 6 0.5 0 0.5 0.125 5 - 7 0 0.5 0.5 0.125 6 - 8 0.5 0.5 0.5 0.125 7 - nkstot now = 8 - - KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT - 1 0 0 0 0.125 - 2 0.5 0 0 0.125 - 3 0 0.5 0 0.125 - 4 0.5 0.5 0 0.125 - 5 0 0 0.5 0.125 - 6 0.5 0 0.5 0.125 - 7 0 0.5 0.5 0.125 - 8 0.5 0.5 0.5 0.125 - - k-point number in this process = 8 - minimum distributed K point number = 8 - - KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT - 1 0 0 0 0.125 - 2 0.176503 0 0 0.125 - 3 0 0.176503 0 0.125 - 4 0.176503 0.176503 0 0.125 - 5 0 0 0.176503 0.125 - 6 0.176503 0 0.176503 0.125 - 7 0 0.176503 0.176503 0.125 - 8 0.176503 0.176503 0.176503 0.125 - - KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT - 1 0 0 0 0.125 - 2 0.5 0 0 0.125 - 3 0 0.5 0 0.125 - 4 0.5 0.5 0 0.125 - 5 0 0 0.5 0.125 - 6 0.5 0 0.5 0.125 - 7 0 0.5 0.5 0.125 - 8 0.5 0.5 0.5 0.125 - DONE : INIT K-POINTS Time : 0.302074 (SEC) - - - - - - >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - | | - | Setup plane waves of wave functions: | - | Use the energy cutoff and the lattice vectors to generate the | - | dimensions of FFT grid. The number of FFT grid on each processor | - | is 'nrxx'. The number of plane wave basis in reciprocal space is | - | different for charege/potential and wave functions. We also set | - | the 'sticks' for the parallel of FFT. The number of plane wave of | - | each k-point is 'npwk[ik]' in each processor | - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - - - - - SETUP PLANE WAVES FOR WAVE FUNCTIONS - energy cutoff for wavefunc (unit:Ry) = 100 - fft grid for wave functions = [ 36, 36, 36 ] - number of plane waves = 3431 - number of sticks = 277 - - PARALLEL PW FOR WAVE FUNCTIONS - PROC COLUMNS(POT) PW - 1 35 431 - 2 34 428 - 3 34 428 - 4 34 428 - 5 35 429 - 6 35 429 - 7 35 429 - 8 35 429 - --------------- sum ------------------- - 8 277 3431 - DONE : INIT PLANEWAVE Time : 0.349658 (SEC) - - occupied bands = 32 - NLOCAL = 108 - NBANDS = 52 - NBANDS = 52 - - READING ORBITAL FILE NAMES FOR LCAO - orbital file: ../../../tests/PP_ORB/Fe_gga_10au_100Ry_4s2p2d1f.orb - - - - - >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - | | - | Setup numerical orbitals: | - | This part setup: numerical atomic orbitals, non-local projectors | - | and neutral potential (1D). The atomic orbitals information | - | including the radius, angular momentum and zeta number. | - | The neutral potential is the sum of local part of pseudopotential | - | and potential given by atomic charge, they will cancel out beyond | - | a certain radius cutoff, because the Z/r character. | - | | - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - - - - - SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL - delta k (1/Bohr) = 0.01 - delta r (Bohr) = 0.01 - dr_uniform (Bohr) = 0.001 - rmax (Bohr) = 30 - kmesh = 1005 - ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT - 1 0 0 1001 0.01 10 1 1 - 2 0 1 1001 0.01 10 1 1 - 3 0 2 1001 0.01 10 1 1 - 4 0 3 1001 0.01 10 1 1 - 5 1 0 1001 0.01 10 1 1 - 6 1 1 1001 0.01 10 1 1 - 7 2 0 1001 0.01 10 1 1 - 8 2 1 1001 0.01 10 1 1 - 9 3 0 1001 0.01 10 1 1 - SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS - max number of nonlocal projetors among all species is 10 - - SETUP THE DIVISION OF H/S MATRIX - divide the H&S matrix using 2D block algorithms. - nb2d = 2 - global2local_row dimension = 108 - global2local_col dimension = 108 - nloc = 1512 - - ------------------------------------------- - SELF-CONSISTENT - ------------------------------------------- - - - - - >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - | | - | Search adjacent atoms: | - | Set the adjacent atoms for each atom and set the periodic boundary | - | condition for the atoms on real space FFT grid. For k-dependent | - | algorithm, we also need to set the sparse H and S matrix element | - | for each atom. | - | | - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - - - - - SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS - longest orb rcut (Bohr) = 10 - longest nonlocal projector rcut (Bohr) = 1.58 - searching radius is (Bohr)) = 23.2 - searching radius unit is (Bohr)) = 1.89 - - SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION - real space grid = [ 36, 36, 36 ] - big cell numbers in grid = [ 12, 12, 12 ] - meshcell numbers in big cell = [ 3, 3, 3 ] - extended fft grid = [ 23, 23, 23 ] - dimension of extened grid = [ 59, 59, 59 ] - UnitCellTotal = 125 - Atom number in sub-FFT-grid = 2 - Local orbitals number in sub-FFT-grid = 108 - ParaV.nnr = 315252 - nnrg = 599238 - - Warning_Memory_Consuming allocated: Gint::hRGintCd 36.6 MB - - Warning_Memory_Consuming allocated: Gint::DMRGint 18.4 MB - - Warning_Memory_Consuming allocated: Gint::DMRGint_full 18.3 MB - - Warning_Memory_Consuming allocated: pvpR_reduced 18.3 MB - nnrg_last = 0 - nnrg_now = 599238 - - Warning_Memory_Consuming allocated: LOC::DM_R 18.3 MB - init_chg = atomic - DONE : INIT SCF Time : 1.1915 (SEC) - - - LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- -total magnetism (Bohr mag/cell) 5.34079e-14 -3.39051e-15 7.13218 - absolute magnetism (Bohr mag/cell) = 7.13219 - - Density error is 0.105181736839 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.0692875313 -6817.3974032258 -E_Harris -501.0542805672 -6817.1932230041 -E_Fermi 1.4448216457 19.6578069759 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- -total magnetism (Bohr mag/cell) -6.37152e-14 7.4184e-14 7.09497 - absolute magnetism (Bohr mag/cell) = 7.09498 - - Density error is 0.0933780459615 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1381225470 -6818.3339516610 -E_Harris -502.8750376627 -6841.9658941769 -E_Fermi 1.4360115113 19.5379389477 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- -total magnetism (Bohr mag/cell) -8.52112e-14 5.74642e-14 6.17211 - absolute magnetism (Bohr mag/cell) = 6.17212 - - Density error is 0.0560702969066 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1747180854 -6818.8318595056 -E_Harris -501.1368813021 -6818.3170636588 -E_Fermi 1.3751160134 18.7094131929 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- -total magnetism (Bohr mag/cell) 1.48316e-13 -3.4777e-16 6.24124 - absolute magnetism (Bohr mag/cell) = 6.24124 - - Density error is 0.0715852457961 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1530258677 -6818.5367217415 -E_Harris -496.1296340137 -6750.1899692411 -E_Fermi 1.3677884126 18.6097160697 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- -total magnetism (Bohr mag/cell) -1.21519e-13 5.91599e-14 6.12486 - absolute magnetism (Bohr mag/cell) = 6.12487 - - Density error is 0.0341694095024 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1639843189 -6818.6858191201 -E_Harris -496.3274160692 -6752.8809321582 -E_Fermi 1.3905497845 18.9194004223 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- -total magnetism (Bohr mag/cell) 4.83703e-14 2.08787e-14 6.01993 - absolute magnetism (Bohr mag/cell) = 6.01994 - - Density error is 0.0345757655198 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1578717712 -6818.6026536416 -E_Harris -499.1476574324 -6791.2522844321 -E_Fermi 1.3871425869 18.8730431200 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- -total magnetism (Bohr mag/cell) -9.7822e-14 6.59234e-15 5.23192 - absolute magnetism (Bohr mag/cell) = 5.23193 - - Density error is 0.0121123718506 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1614892649 -6818.6518721679 -E_Harris -499.6917655013 -6798.6552544975 -E_Fermi 1.4006945572 19.0574271352 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- -total magnetism (Bohr mag/cell) 7.17748e-14 1.16598e-14 5.75872 - absolute magnetism (Bohr mag/cell) = 5.75873 - - Density error is 0.0174030728827 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1566852973 -6818.5865108354 -E_Harris -501.7771493519 -6827.0283573825 -E_Fermi 1.4016773040 19.0707980914 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- -total magnetism (Bohr mag/cell) -1.5605e-13 -4.39122e-14 4.67928 - absolute magnetism (Bohr mag/cell) = 4.6826 - - Density error is 0.00220575973739 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703174860 -6818.7719862790 -E_Harris -501.5437898767 -6823.8533388384 -E_Fermi 1.3927637359 18.9495227759 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- -total magnetism (Bohr mag/cell) -3.7568e-13 -5.29057e-14 4.64251 - absolute magnetism (Bohr mag/cell) = 4.64707 - - Density error is 0.00198757852135 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703240534 -6818.7720756328 -E_Harris -501.0037583898 -6816.5058335169 -E_Fermi 1.3927425076 18.9492339498 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- -total magnetism (Bohr mag/cell) -5.1147e-14 9.26385e-15 4.61477 - absolute magnetism (Bohr mag/cell) = 4.62039 - - Density error is 0.00203417504357 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703196175 -6818.7720152794 -E_Harris -501.0145013054 -6816.6519983812 -E_Fermi 1.3925774023 18.9469875773 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- -total magnetism (Bohr mag/cell) -2.18421e-13 -5.79494e-14 4.63208 - absolute magnetism (Bohr mag/cell) = 4.63424 - - Density error is 0.000621799104681 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703423634 -6818.7723247532 -E_Harris -501.0404236021 -6817.0046893226 -E_Fermi 1.3935551962 18.9602911462 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- -total magnetism (Bohr mag/cell) -7.0737e-14 -8.15648e-14 4.63803 - absolute magnetism (Bohr mag/cell) = 4.63986 - - Density error is 0.000650936726282 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703029537 -6818.7717885571 -E_Harris -501.1734733727 -6818.8149243194 -E_Fermi 1.3936157062 18.9611144270 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 14-------------------------------- -total magnetism (Bohr mag/cell) -1.74099e-14 -1.41141e-13 4.5855 - absolute magnetism (Bohr mag/cell) = 4.58774 - - Density error is 0.000826974269432 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703122837 -6818.7719154983 -E_Harris -501.1780304745 -6818.8769268702 -E_Fermi 1.3932721381 18.9564399425 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 15-------------------------------- -total magnetism (Bohr mag/cell) 1.06177e-13 2.51892e-14 4.56437 - absolute magnetism (Bohr mag/cell) = 4.56511 - - Density error is 0.00105484072154 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703291437 -6818.7721448894 -E_Harris -501.1515463969 -6818.5165925090 -E_Fermi 1.3929696755 18.9523247284 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 16-------------------------------- -total magnetism (Bohr mag/cell) -8.51242e-14 5.64335e-14 4.60347 - absolute magnetism (Bohr mag/cell) = 4.60368 - - Density error is 0.000609074776737 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703460139 -6818.7723744211 -E_Harris -501.1323178667 -6818.2549749347 -E_Fermi 1.3932145237 18.9556560590 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 17-------------------------------- -total magnetism (Bohr mag/cell) -3.18534e-14 -1.57468e-13 4.60666 - absolute magnetism (Bohr mag/cell) = 4.60711 - - Density error is 0.000340690578955 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703487828 -6818.7724120939 -E_Harris -501.1559862384 -6818.5769996524 -E_Fermi 1.3933501021 18.9575006969 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 18-------------------------------- -total magnetism (Bohr mag/cell) 3.6979e-13 -8.09823e-14 4.61751 - absolute magnetism (Bohr mag/cell) = 4.61786 - - Density error is 0.00023740575979 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703463463 -6818.7723789430 -E_Harris -501.1680028776 -6818.7404944164 -E_Fermi 1.3933844267 18.9579677078 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 19-------------------------------- -total magnetism (Bohr mag/cell) 2.7646e-13 4.68889e-14 4.63687 - absolute magnetism (Bohr mag/cell) = 4.63725 - - Density error is 1.90295961204e-05 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703516936 -6818.7724516968 -E_Harris -501.1675803354 -6818.7347454335 -E_Fermi 1.3934787485 18.9592510215 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 20-------------------------------- -total magnetism (Bohr mag/cell) -1.25401e-13 -6.32869e-14 4.6353 - absolute magnetism (Bohr mag/cell) = 4.63575 - - Density error is 4.83445112492e-05 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703499959 -6818.7724285987 -E_Harris -501.1702317337 -6818.7708195589 -E_Fermi 1.3934781225 18.9592425042 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 21-------------------------------- -total magnetism (Bohr mag/cell) -3.07693e-13 -9.12121e-16 4.64454 - absolute magnetism (Bohr mag/cell) = 4.64473 - - Density error is 0.000122667876343 ------------------------------------------------------- - Energy Rydberg eV ------------------------------------------------------- -E_KohnSham -501.1703511022 -6818.7724436504 -E_Harris -501.1695809405 -6818.7619650632 -E_Fermi 1.3934897269 18.9594003904 ------------------------------------------------------- - - LCAO ALGORITHM --------------- ION= 1 ELEC= 22-------------------------------- -total magnetism (Bohr mag/cell) -7.18326e-14 3.11117e-14 4.63752 - absolute magnetism (Bohr mag/cell) = 4.63789 - - Density error is 2.04307133535e-06 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- -E_KohnSham -501.1703518139 -6818.7724533343 -E_KS(sigma->0) -501.1084127777 -6817.9297295127 -E_Harris -501.1707962593 -6818.7785003239 -E_band -30.6278130791 -416.7127751545 -E_one_elec -204.4948035909 -2782.2945402264 -E_Hartree 122.6301031023 1668.4681485187 -E_xc -71.1148209713 -967.5667774602 -E_Ewald -348.0669522816 -4735.6938365232 -E_entropy(-TS) -0.1238780725 -1.6854476432 -E_descf 0.0000000000 0.0000000000 -E_exx 0.0000000000 0.0000000000 -E_Fermi 1.3934800007 18.9592680587 ----------------------------------------------------------- - - charge density convergence is achieved - final etot is -6818.7724533 eV - EFERMI = 18.959268059 eV - - STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 4 - 1/8 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (322 pws) - 1 -69.3209 0.125000 - 2 -69.1825 0.125000 - 3 -66.9023 0.125000 - 4 -66.7551 0.125000 - 5 -36.1539 0.125000 - 6 -35.8706 0.125000 - 7 -35.7166 0.125000 - 8 -35.4256 0.125000 - 9 -34.9844 0.125000 - 10 -34.6758 0.125000 - 11 -33.2496 0.125000 - 12 -32.9297 0.125000 - 13 -32.8138 0.125000 - 14 -32.4858 0.125000 - 15 -32.4705 0.125000 - 16 -32.1364 0.125000 - 17 9.93829 0.125000 - 18 10.3467 0.125000 - 19 13.6873 0.125000 - 20 13.6874 0.125000 - 21 15.6809 0.125000 - 22 15.6815 0.125000 - 23 16.2754 0.124996 - 24 16.3025 0.124995 - 25 16.3335 0.124994 - 26 17.5546 0.122687 - 27 17.5629 0.122617 - 28 18.3544 0.101930 - 29 18.3743 0.100932 - 30 18.4061 0.0992860 - 31 18.7421 0.0783044 - 32 18.7766 0.0758587 - 33 18.8112 0.0733736 - 34 20.4394 0.00174763 - 35 20.4405 0.00174036 - 36 21.0774 0.000103752 - 37 21.1130 8.64618e-05 - 38 21.1480 7.21337e-05 - 39 28.2119 0.00000 - 40 28.2933 0.00000 - 41 28.4179 0.00000 - 42 28.8178 0.00000 - 43 28.9013 0.00000 - 44 28.9686 0.00000 - 45 34.3246 0.00000 - 46 34.3249 0.00000 - 47 35.7541 0.00000 - 48 35.7543 0.00000 - 49 39.6237 0.00000 - 50 40.7089 0.00000 - 51 47.1481 0.00000 - 52 47.1481 0.00000 - - 2/8 kpoint (Cartesian) = 0.17650 0.0000 0.0000 (323 pws) - 1 -69.2463 0.125000 - 2 -69.2463 0.125000 - 3 -66.8229 0.125000 - 4 -66.8229 0.125000 - 5 -36.0417 0.125000 - 6 -36.0417 0.125000 - 7 -35.5704 0.125000 - 8 -35.5704 0.125000 - 9 -34.8613 0.125000 - 10 -34.8612 0.125000 - 11 -33.1219 0.125000 - 12 -33.1218 0.125000 - 13 -32.6468 0.125000 - 14 -32.6468 0.125000 - 15 -32.3375 0.125000 - 16 -32.3375 0.125000 - 17 13.7828 0.125000 - 18 13.7828 0.125000 - 19 14.5778 0.125000 - 20 14.5778 0.125000 - 21 15.5831 0.125000 - 22 15.5831 0.125000 - 23 16.7388 0.124939 - 24 16.7388 0.124939 - 25 16.7408 0.124938 - 26 16.7408 0.124938 - 27 17.5016 0.123098 - 28 17.5016 0.123098 - 29 17.9596 0.116393 - 30 17.9596 0.116393 - 31 18.7231 0.0796345 - 32 18.7231 0.0796337 - 33 18.7517 0.0776319 - 34 18.7517 0.0776311 - 35 18.8447 0.0709412 - 36 18.8447 0.0709403 - 37 19.7020 0.0168790 - 38 19.7020 0.0168785 - 39 21.3375 2.58359e-05 - 40 21.3375 2.58341e-05 - 41 35.7652 0.00000 - 42 35.7652 0.00000 - 43 35.7654 0.00000 - 44 35.7654 0.00000 - 45 36.2405 0.00000 - 46 36.2406 0.00000 - 47 36.6970 0.00000 - 48 36.6970 0.00000 - 49 36.6977 0.00000 - 50 36.6977 0.00000 - 51 37.3037 0.00000 - 52 37.3037 0.00000 - - 3/8 kpoint (Cartesian) = 0.0000 0.17650 0.0000 (319 pws) - 1 -69.2463 0.125000 - 2 -69.2463 0.125000 - 3 -66.8229 0.125000 - 4 -66.8229 0.125000 - 5 -36.0417 0.125000 - 6 -36.0417 0.125000 - 7 -35.5704 0.125000 - 8 -35.5704 0.125000 - 9 -34.8613 0.125000 - 10 -34.8612 0.125000 - 11 -33.1219 0.125000 - 12 -33.1218 0.125000 - 13 -32.6468 0.125000 - 14 -32.6468 0.125000 - 15 -32.3375 0.125000 - 16 -32.3375 0.125000 - 17 13.7828 0.125000 - 18 13.7828 0.125000 - 19 14.5778 0.125000 - 20 14.5778 0.125000 - 21 15.5831 0.125000 - 22 15.5831 0.125000 - 23 16.7388 0.124939 - 24 16.7388 0.124939 - 25 16.7408 0.124938 - 26 16.7408 0.124938 - 27 17.5016 0.123098 - 28 17.5016 0.123098 - 29 17.9596 0.116393 - 30 17.9596 0.116393 - 31 18.7231 0.0796345 - 32 18.7231 0.0796337 - 33 18.7517 0.0776319 - 34 18.7517 0.0776311 - 35 18.8447 0.0709412 - 36 18.8447 0.0709403 - 37 19.7020 0.0168790 - 38 19.7020 0.0168785 - 39 21.3375 2.58359e-05 - 40 21.3375 2.58341e-05 - 41 35.7652 0.00000 - 42 35.7652 0.00000 - 43 35.7654 0.00000 - 44 35.7654 0.00000 - 45 36.2405 0.00000 - 46 36.2406 0.00000 - 47 36.6970 0.00000 - 48 36.6970 0.00000 - 49 36.6977 0.00000 - 50 36.6977 0.00000 - 51 37.3037 0.00000 - 52 37.3037 0.00000 - - 4/8 kpoint (Cartesian) = 0.17650 0.17650 0.0000 (321 pws) - 1 -69.2410 0.125000 - 2 -69.2410 0.125000 - 3 -66.8167 0.125000 - 4 -66.8167 0.125000 - 5 -36.0980 0.125000 - 6 -36.0980 0.125000 - 7 -35.5679 0.125000 - 8 -35.5679 0.125000 - 9 -34.8581 0.125000 - 10 -34.8581 0.125000 - 11 -33.2022 0.125000 - 12 -33.2022 0.125000 - 13 -32.6408 0.125000 - 14 -32.6408 0.125000 - 15 -32.3132 0.125000 - 16 -32.3132 0.125000 - 17 13.5848 0.125000 - 18 13.5848 0.125000 - 19 15.0481 0.125000 - 20 15.0481 0.125000 - 21 15.1918 0.125000 - 22 15.1918 0.125000 - 23 17.0698 0.124686 - 24 17.0698 0.124686 - 25 17.6166 0.122114 - 26 17.6166 0.122114 - 27 17.7614 0.120295 - 28 17.7614 0.120295 - 29 18.8958 0.0671928 - 30 18.8958 0.0671928 - 31 19.0488 0.0558892 - 32 19.0488 0.0558892 - 33 19.2595 0.0409827 - 34 19.2595 0.0409827 - 35 20.2890 0.00302055 - 36 20.2890 0.00302049 - 37 20.6968 0.000617382 - 38 20.6968 0.000617345 - 39 21.4148 1.66334e-05 - 40 21.4148 1.66334e-05 - 41 25.9321 0.00000 - 42 25.9321 0.00000 - 43 27.4629 0.00000 - 44 27.4629 0.00000 - 45 37.9085 0.00000 - 46 37.9085 0.00000 - 47 38.4872 0.00000 - 48 38.4872 0.00000 - 49 38.8016 0.00000 - 50 38.8016 0.00000 - 51 39.5742 0.00000 - 52 39.5742 0.00000 - - 5/8 kpoint (Cartesian) = 0.0000 0.0000 0.17650 (330 pws) - 1 -69.2463 0.125000 - 2 -69.2463 0.125000 - 3 -66.8229 0.125000 - 4 -66.8229 0.125000 - 5 -36.0119 0.125000 - 6 -36.0119 0.125000 - 7 -35.6304 0.125000 - 8 -35.6304 0.125000 - 9 -34.8255 0.125000 - 10 -34.8255 0.125000 - 11 -33.0925 0.125000 - 12 -33.0925 0.125000 - 13 -32.7210 0.125000 - 14 -32.7210 0.125000 - 15 -32.2982 0.125000 - 16 -32.2982 0.125000 - 17 13.7828 0.125000 - 18 13.7828 0.125000 - 19 14.5777 0.125000 - 20 14.5777 0.125000 - 21 15.5828 0.125000 - 22 15.5828 0.125000 - 23 16.7086 0.124948 - 24 16.7086 0.124948 - 25 16.7718 0.124927 - 26 16.7718 0.124927 - 27 17.5087 0.123048 - 28 17.5087 0.123047 - 29 17.9531 0.116553 - 30 17.9531 0.116553 - 31 18.6801 0.0825975 - 32 18.6801 0.0825968 - 33 18.7839 0.0753374 - 34 18.7840 0.0753366 - 35 18.8552 0.0701785 - 36 18.8552 0.0701776 - 37 19.7020 0.0168784 - 38 19.7021 0.0168778 - 39 21.3369 2.59237e-05 - 40 21.3369 2.59219e-05 - 41 35.6908 0.00000 - 42 35.6908 0.00000 - 43 35.8548 0.00000 - 44 35.8548 0.00000 - 45 36.2402 0.00000 - 46 36.2402 0.00000 - 47 36.6065 0.00000 - 48 36.6065 0.00000 - 49 36.7738 0.00000 - 50 36.7738 0.00000 - 51 37.3036 0.00000 - 52 37.3036 0.00000 - - 6/8 kpoint (Cartesian) = 0.17650 0.0000 0.17650 (326 pws) - 1 -69.2410 0.125000 - 2 -69.2410 0.125000 - 3 -66.8167 0.125000 - 4 -66.8167 0.125000 - 5 -36.0769 0.125000 - 6 -36.0769 0.125000 - 7 -35.6136 0.125000 - 8 -35.6136 0.125000 - 9 -34.8312 0.125000 - 10 -34.8312 0.125000 - 11 -33.1664 0.125000 - 12 -33.1664 0.125000 - 13 -32.7195 0.125000 - 14 -32.7195 0.125000 - 15 -32.2728 0.125000 - 16 -32.2728 0.125000 - 17 13.5848 0.125000 - 18 13.5848 0.125000 - 19 15.0480 0.125000 - 20 15.0480 0.125000 - 21 15.1917 0.125000 - 22 15.1917 0.125000 - 23 17.0725 0.124682 - 24 17.0725 0.124682 - 25 17.6225 0.122054 - 26 17.6225 0.122054 - 27 17.7512 0.120448 - 28 17.7512 0.120448 - 29 18.8957 0.0671983 - 30 18.8957 0.0671983 - 31 19.0508 0.0557453 - 32 19.0508 0.0557453 - 33 19.2595 0.0409844 - 34 19.2595 0.0409844 - 35 20.2922 0.00298686 - 36 20.2922 0.00298680 - 37 20.6927 0.000628417 - 38 20.6927 0.000628379 - 39 21.4156 1.65549e-05 - 40 21.4156 1.65549e-05 - 41 25.9320 0.00000 - 42 25.9320 0.00000 - 43 27.4630 0.00000 - 44 27.4630 0.00000 - 45 37.9065 0.00000 - 46 37.9065 0.00000 - 47 38.4953 0.00000 - 48 38.4953 0.00000 - 49 38.7944 0.00000 - 50 38.7944 0.00000 - 51 39.5753 0.00000 - 52 39.5753 0.00000 - - 7/8 kpoint (Cartesian) = 0.0000 0.17650 0.17650 (326 pws) - 1 -69.2410 0.125000 - 2 -69.2410 0.125000 - 3 -66.8167 0.125000 - 4 -66.8167 0.125000 - 5 -36.0769 0.125000 - 6 -36.0769 0.125000 - 7 -35.6136 0.125000 - 8 -35.6136 0.125000 - 9 -34.8312 0.125000 - 10 -34.8312 0.125000 - 11 -33.1664 0.125000 - 12 -33.1664 0.125000 - 13 -32.7195 0.125000 - 14 -32.7195 0.125000 - 15 -32.2728 0.125000 - 16 -32.2728 0.125000 - 17 13.5848 0.125000 - 18 13.5848 0.125000 - 19 15.0480 0.125000 - 20 15.0480 0.125000 - 21 15.1917 0.125000 - 22 15.1917 0.125000 - 23 17.0725 0.124682 - 24 17.0725 0.124682 - 25 17.6225 0.122054 - 26 17.6225 0.122054 - 27 17.7512 0.120448 - 28 17.7512 0.120448 - 29 18.8957 0.0671983 - 30 18.8957 0.0671983 - 31 19.0508 0.0557453 - 32 19.0508 0.0557453 - 33 19.2595 0.0409844 - 34 19.2595 0.0409844 - 35 20.2922 0.00298686 - 36 20.2922 0.00298680 - 37 20.6927 0.000628417 - 38 20.6927 0.000628379 - 39 21.4156 1.65549e-05 - 40 21.4156 1.65549e-05 - 41 25.9320 0.00000 - 42 25.9320 0.00000 - 43 27.4630 0.00000 - 44 27.4630 0.00000 - 45 37.9065 0.00000 - 46 37.9065 0.00000 - 47 38.4953 0.00000 - 48 38.4953 0.00000 - 49 38.7944 0.00000 - 50 38.7944 0.00000 - 51 39.5753 0.00000 - 52 39.5753 0.00000 - - 8/8 kpoint (Cartesian) = 0.17650 0.17650 0.17650 (306 pws) - 1 -69.2360 0.125000 - 2 -69.2360 0.125000 - 3 -66.8107 0.125000 - 4 -66.8107 0.125000 - 5 -36.0633 0.125000 - 6 -36.0632 0.125000 - 7 -35.6237 0.125000 - 8 -35.6237 0.125000 - 9 -34.8864 0.125000 - 10 -34.8864 0.125000 - 11 -33.1486 0.125000 - 12 -33.1486 0.125000 - 13 -32.7108 0.125000 - 14 -32.7108 0.125000 - 15 -32.3660 0.125000 - 16 -32.3660 0.125000 - 17 15.3002 0.125000 - 18 15.3003 0.125000 - 19 15.3091 0.125000 - 20 15.3091 0.125000 - 21 15.3185 0.125000 - 22 15.3185 0.125000 - 23 16.8769 0.124876 - 24 16.8769 0.124876 - 25 16.8813 0.124873 - 26 16.8813 0.124873 - 27 16.8819 0.124873 - 28 16.8819 0.124873 - 29 17.7880 0.119875 - 30 17.7880 0.119875 - 31 17.7892 0.119856 - 32 17.7892 0.119856 - 33 20.7379 0.000516612 - 34 20.7379 0.000516580 - 35 20.7383 0.000515683 - 36 20.7383 0.000515651 - 37 27.1328 0.00000 - 38 27.1328 0.00000 - 39 27.1658 0.00000 - 40 27.1658 0.00000 - 41 27.2004 0.00000 - 42 27.2004 0.00000 - 43 28.2907 0.00000 - 44 28.2907 0.00000 - 45 28.3177 0.00000 - 46 28.3177 0.00000 - 47 28.3433 0.00000 - 48 28.3433 0.00000 - 49 29.2922 0.00000 - 50 29.2922 0.00000 - 51 30.1273 0.00000 - 52 30.1273 0.00000 - - - - -------------------------------------------- - !FINAL_ETOT_IS -6818.772453334336 eV - -------------------------------------------- - - -TIME STATISTICS ------------------------------------------------------------------------------------- - CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) ------------------------------------------------------------------------------------- - total 233.89 9 25.99 100.00 -Driver reading 0.01 1 0.01 0.00 -Input Init 0.01 1 0.01 0.00 -Input_Conv Convert 0.00 1 0.00 0.00 -Driver driver_line 233.88 1 233.88 100.00 -UnitCell check_tau 0.00 1 0.00 0.00 -PW_Basis setuptransform 0.20 1 0.20 0.09 -PW_Basis distributeg 0.00 1 0.00 0.00 -mymath heapsort 0.00 3 0.00 0.00 -PW_Basis_K setuptransform 0.05 1 0.05 0.02 -PW_Basis_K distributeg 0.00 1 0.00 0.00 -PW_Basis setup_struc_factor 0.00 1 0.00 0.00 -ORB_control read_orb_first 0.30 1 0.30 0.13 -LCAO_Orbitals Read_Orbitals 0.30 1 0.30 0.13 -NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 -Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 -Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 -Sphbes Spherical_Bessel 0.04 10284 0.00 0.02 -ppcell_vl init_vloc 0.01 1 0.01 0.00 -Ions opt_ions 233.06 1 233.06 99.65 -ESolver_KS_LCAO Run 233.06 1 233.06 99.65 -ESolver_KS_LCAO beforescf 0.37 1 0.37 0.16 -ESolver_KS_LCAO beforesolver 0.33 1 0.33 0.14 -ESolver_KS_LCAO set_matrix_grid 0.04 1 0.04 0.02 -atom_arrange search 0.00 1 0.00 0.00 -Grid_Technique init 0.03 1 0.03 0.01 -Grid_BigCell grid_expansion_index 0.01 2 0.01 0.00 -Record_adj for_2d 0.00 1 0.00 0.00 -Grid_Driver Find_atom 0.00 64 0.00 0.00 -LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 -Veff initialize_HR 0.01 1 0.01 0.00 -OverlapNew initialize_SR 0.01 1 0.01 0.01 -EkineticNew initialize_HR 0.00 1 0.00 0.00 -NonlocalNew initialize_HR 0.00 1 0.00 0.00 -Charge set_rho_core 0.01 1 0.01 0.00 -PW_Basis recip2real 0.05 282 0.00 0.02 -PW_Basis gathers_scatterp 0.02 282 0.00 0.01 -Charge atomic_rho 0.01 1 0.01 0.00 -Potential init_pot 0.02 1 0.02 0.01 -Potential update_from_charge 0.27 23 0.01 0.12 -Potential cal_fixed_v 0.00 1 0.00 0.00 -PotLocal cal_fixed_v 0.00 1 0.00 0.00 -Potential cal_v_eff 0.27 23 0.01 0.12 -H_Hartree_pw v_hartree 0.01 23 0.00 0.00 -PW_Basis real2recip 0.04 253 0.00 0.02 -PW_Basis gatherp_scatters 0.02 253 0.00 0.01 -PotXC cal_v_eff 0.26 23 0.01 0.11 -XC_Functional v_xc 0.26 23 0.01 0.11 -H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 -HSolverLCAO solve 232.28 22 10.56 99.31 -HamiltLCAO updateHk 134.33 176 0.76 57.43 -OperatorLCAO init 133.84 528 0.25 57.22 -Veff contributeHR 131.44 22 5.97 56.20 -Gint_interface cal_gint 214.55 110 1.95 91.73 -Gint_interface cal_gint_vlocal 122.91 88 1.40 52.55 -Gint_Tools cal_psir_ylm 12.97 31680 0.00 5.55 -Gint_k transfer_pvpR 8.53 22 0.39 3.65 -OverlapNew calculate_SR 0.28 1 0.28 0.12 -OverlapNew contributeHk 0.21 176 0.00 0.09 -EkineticNew contributeHR 0.34 22 0.02 0.15 -EkineticNew calculate_HR 0.34 1 0.34 0.15 -NonlocalNew contributeHR 1.82 22 0.08 0.78 -NonlocalNew calculate_HR 1.77 1 1.77 0.76 -OperatorLCAO contributeHk 0.20 176 0.00 0.09 -HSolverLCAO hamiltSolvePsiK 1.31 176 0.01 0.56 -DiagoElpa elpa_solve 0.96 176 0.01 0.41 -ElecStateLCAO psiToRho 96.64 22 4.39 41.32 -elecstate cal_dm 0.02 22 0.00 0.01 -psiMulPsiMpi pdgemm 0.02 176 0.00 0.01 -DensityMatrix cal_DMR 0.20 22 0.01 0.08 - Local_Orbital_wfc wfc_2d_to_grid 0.04 184 0.00 0.01 -Gint transfer_DMR 1.62 22 0.07 0.69 -Gint_interface cal_gint_rho 91.64 22 4.17 39.18 -Charge_Mixing get_drho 0.00 22 0.00 0.00 -Charge mix_rho 0.03 21 0.00 0.01 -Charge Pulay_mixing 0.01 21 0.00 0.01 -HamiltLCAO updateSk 0.01 8 0.00 0.00 -ModuleIO write_istate_info 0.00 1 0.00 0.00 ------------------------------------------------------------------------------------- - - NAME---------------|MEMORY(MB)-------- - total 1057. - Gint::hRGintCd 292.8 - Gint::DMRGint 147.1 - Gint::DMRGint_full 146.5 - pvpR_reduced 146.3 - LOC::DM_R 146.3 - HamiltLCAO::hR 37.32 - HamiltLCAO::sR 36.78 - DensityMatrix::DMR 18.77 -TwoCenterTable: Nonlocal 17.48 -TwoCenterTable: Kinetic 14.35 -TwoCenterTable: Overlap 14.35 - meshball_pos 10.49 - GT::index2normal 6.268 - GT::index2ucell 6.268 - FFT::grid 1.661 - Chg::rho 1.582 - Chg::rho_save 1.518 - Pot::veff 1.424 - DensityMatrix::DMK 1.187 - Grid::AtomLink 1.043 - ------------- < 1.0 MB has been ignored ---------------- - ---------------------------------------------------------- - - Start Time : Mon Oct 30 05:44:12 2023 - Finish Time : Mon Oct 30 05:48:06 2023 - Total Time : 0 h 3 mins 54 secs diff --git a/examples/noncollinear/BCC_Fe_NC_ground_state/reference/scf.output.ref b/examples/noncollinear/BCC_Fe_NC_ground_state/reference/scf.output.ref index 0797ef4436..f9f0970f67 100644 --- a/examples/noncollinear/BCC_Fe_NC_ground_state/reference/scf.output.ref +++ b/examples/noncollinear/BCC_Fe_NC_ground_state/reference/scf.output.ref @@ -1,5 +1,5 @@ - ABACUS v3.4.1 + ABACUS v3.4.2 Atomic-orbital Based Ab-initio Computation at UStc @@ -7,10 +7,11 @@ Documentation: https://abacus.deepmodeling.com/ Repository: https://github.com/abacusmodeling/abacus-develop https://github.com/deepmodeling/abacus-develop - Commit: unknown + Commit: 7461b0f47 (Thu Nov 16 16:48:37 2023 +0800) - Mon Oct 30 05:44:12 2023 + Thu Nov 16 17:35:25 2023 MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 @@ -20,13 +21,13 @@ UNIFORM GRID DIM : 36 * 36 * 36 UNIFORM GRID DIM(BIG) : 12 * 12 * 12 - DONE(0.287347 SEC) : SETUP UNITCELL - DONE(0.30208 SEC) : INIT K-POINTS + DONE(0.151863 SEC) : SETUP UNITCELL + DONE(0.165984 SEC) : INIT K-POINTS --------------------------------------------------------- Self-consistent calculations for electrons --------------------------------------------------------- SPIN KPOINTS PROCESSORS NBASE - 4 8 8 108 + 4 8 16 108 --------------------------------------------------------- Use Systematically Improvable Atomic bases --------------------------------------------------------- @@ -35,120 +36,125 @@ --------------------------------------------------------- Initial plane wave basis and FFT box --------------------------------------------------------- - DONE(0.349666 SEC) : INIT PLANEWAVE + DONE(0.171923 SEC) : INIT PLANEWAVE ------------------------------------------- SELF-CONSISTENT : ------------------------------------------- START CHARGE : atomic - DONE(1.19156 SEC) : INIT SCF + DONE(0.515604 SEC) : INIT SCF ITER ETOT(eV) EDIFF(eV) DRHO TIME(s) - GE1 -6.817397e+03 0.000000e+00 1.052e-01 1.320e+01 - GE2 -6.818334e+03 -9.365484e-01 9.338e-02 1.038e+01 - GE3 -6.818832e+03 -4.979078e-01 5.607e-02 1.078e+01 - GE4 -6.818537e+03 2.951378e-01 7.159e-02 1.053e+01 - GE5 -6.818686e+03 -1.490974e-01 3.417e-02 1.031e+01 - GE6 -6.818603e+03 8.316548e-02 3.458e-02 1.035e+01 - GE7 -6.818652e+03 -4.921853e-02 1.211e-02 1.060e+01 - GE8 -6.818587e+03 6.536133e-02 1.740e-02 1.048e+01 - GE9 -6.818772e+03 -1.854754e-01 2.206e-03 1.049e+01 - GE10 -6.818772e+03 -8.935379e-05 1.988e-03 1.070e+01 - GE11 -6.818772e+03 6.035339e-05 2.034e-03 1.042e+01 - GE12 -6.818772e+03 -3.094738e-04 6.218e-04 1.026e+01 - GE13 -6.818772e+03 5.361961e-04 6.509e-04 1.063e+01 - GE14 -6.818772e+03 -1.269412e-04 8.270e-04 1.041e+01 - GE15 -6.818772e+03 -2.293911e-04 1.055e-03 1.053e+01 - GE16 -6.818772e+03 -2.295317e-04 6.091e-04 1.052e+01 - GE17 -6.818772e+03 -3.767277e-05 3.407e-04 1.042e+01 - GE18 -6.818772e+03 3.315089e-05 2.374e-04 1.049e+01 - GE19 -6.818772e+03 -7.275377e-05 1.903e-05 1.044e+01 - GE20 -6.818772e+03 2.309806e-05 4.834e-05 1.026e+01 - GE21 -6.818772e+03 -1.505165e-05 1.227e-04 1.021e+01 - GE22 -6.818772e+03 -9.683970e-06 2.043e-06 1.028e+01 + GE1 -6.817397e+03 0.000000e+00 1.055e-01 5.864e+00 + GE2 -6.818334e+03 -9.365731e-01 9.366e-02 4.680e+00 + GE3 -6.818832e+03 -4.979135e-01 5.613e-02 4.671e+00 + GE4 -6.818537e+03 2.951345e-01 7.164e-02 4.670e+00 + GE5 -6.818686e+03 -1.491580e-01 3.426e-02 4.676e+00 + GE6 -6.818603e+03 8.318677e-02 3.463e-02 4.671e+00 + GE7 -6.818654e+03 -5.098149e-02 1.216e-02 4.671e+00 + GE8 -6.818604e+03 4.924078e-02 1.738e-02 4.688e+00 + GE9 -6.818772e+03 -1.671738e-01 2.364e-03 4.669e+00 + GE10 -6.818767e+03 4.346067e-03 2.468e-03 4.668e+00 + GE11 -6.818715e+03 5.187264e-02 2.818e-03 4.668e+00 + GE12 -6.818750e+03 -3.430718e-02 4.313e-03 4.671e+00 + GE13 -6.818772e+03 -2.250340e-02 8.744e-04 4.677e+00 + GE14 -6.818770e+03 1.839665e-03 9.336e-04 4.661e+00 + GE15 -6.818771e+03 -8.161058e-04 8.529e-04 4.693e+00 + GE16 -6.818772e+03 -5.246089e-04 1.303e-03 4.665e+00 + GE17 -6.818772e+03 -6.341450e-04 6.107e-04 4.684e+00 + GE18 -6.818772e+03 -6.325835e-05 3.796e-04 4.663e+00 + GE19 -6.818772e+03 -4.514151e-05 2.198e-04 4.663e+00 + GE20 -6.818772e+03 -2.199518e-07 1.918e-04 4.670e+00 + GE21 -6.818772e+03 4.386713e-06 1.634e-04 4.677e+00 + GE22 -6.818772e+03 -1.286485e-05 2.661e-05 4.666e+00 + GE23 -6.818772e+03 -3.252510e-08 2.012e-05 4.669e+00 + GE24 -6.818772e+03 -1.406789e-07 8.296e-06 4.678e+00 TIME STATISTICS ------------------------------------------------------------------------------------ CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) ------------------------------------------------------------------------------------ - total 233.89 9 25.99 100.00 -Driver reading 0.01 1 0.01 0.00 -Input Init 0.01 1 0.01 0.00 + total 113.90 9 12.66 100.00 +Driver reading 0.04 1 0.04 0.04 +Input Init 0.03 1 0.03 0.03 Input_Conv Convert 0.00 1 0.00 0.00 -Driver driver_line 233.88 1 233.88 100.00 +Driver driver_line 113.86 1 113.86 99.96 UnitCell check_tau 0.00 1 0.00 0.00 -PW_Basis setuptransform 0.20 1 0.20 0.09 +PW_Basis setuptransform 0.01 1 0.01 0.01 PW_Basis distributeg 0.00 1 0.00 0.00 mymath heapsort 0.00 3 0.00 0.00 -PW_Basis_K setuptransform 0.05 1 0.05 0.02 +PW_Basis_K setuptransform 0.01 1 0.01 0.00 PW_Basis_K distributeg 0.00 1 0.00 0.00 PW_Basis setup_struc_factor 0.00 1 0.00 0.00 -ORB_control read_orb_first 0.30 1 0.30 0.13 -LCAO_Orbitals Read_Orbitals 0.30 1 0.30 0.13 +ORB_control read_orb_first 0.09 1 0.09 0.08 +LCAO_Orbitals Read_Orbitals 0.09 1 0.09 0.08 NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 -Sphbes Spherical_Bessel 0.04 10284 0.00 0.02 -ppcell_vl init_vloc 0.01 1 0.01 0.00 -Ions opt_ions 233.06 1 233.06 99.65 -ESolver_KS_LCAO Run 233.06 1 233.06 99.65 -ESolver_KS_LCAO beforescf 0.37 1 0.37 0.16 -ESolver_KS_LCAO beforesolver 0.33 1 0.33 0.14 -ESolver_KS_LCAO set_matrix_grid 0.04 1 0.04 0.02 +Sphbes Spherical_Bessel 0.04 10252 0.00 0.03 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 113.47 1 113.47 99.62 +ESolver_KS_LCAO Run 113.47 1 113.47 99.62 +ESolver_KS_LCAO beforescf 0.10 1 0.10 0.09 +ESolver_KS_LCAO beforesolver 0.08 1 0.08 0.07 +ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.03 atom_arrange search 0.00 1 0.00 0.00 -Grid_Technique init 0.03 1 0.03 0.01 -Grid_BigCell grid_expansion_index 0.01 2 0.01 0.00 +Grid_Technique init 0.02 1 0.02 0.02 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.01 Record_adj for_2d 0.00 1 0.00 0.00 -Grid_Driver Find_atom 0.00 64 0.00 0.00 +Grid_Driver Find_atom 0.00 68 0.00 0.00 LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 -Veff initialize_HR 0.01 1 0.01 0.00 -OverlapNew initialize_SR 0.01 1 0.01 0.01 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 EkineticNew initialize_HR 0.00 1 0.00 0.00 NonlocalNew initialize_HR 0.00 1 0.00 0.00 Charge set_rho_core 0.01 1 0.01 0.00 -PW_Basis recip2real 0.05 282 0.00 0.02 -PW_Basis gathers_scatterp 0.02 282 0.00 0.01 -Charge atomic_rho 0.01 1 0.01 0.00 -Potential init_pot 0.02 1 0.02 0.01 -Potential update_from_charge 0.27 23 0.01 0.12 +PW_Basis recip2real 0.04 306 0.00 0.03 +PW_Basis gathers_scatterp 0.01 306 0.00 0.01 +Charge atomic_rho 0.01 1 0.01 0.01 +Potential init_pot 0.01 1 0.01 0.01 +Potential update_from_charge 0.16 25 0.01 0.14 Potential cal_fixed_v 0.00 1 0.00 0.00 PotLocal cal_fixed_v 0.00 1 0.00 0.00 -Potential cal_v_eff 0.27 23 0.01 0.12 -H_Hartree_pw v_hartree 0.01 23 0.00 0.00 -PW_Basis real2recip 0.04 253 0.00 0.02 -PW_Basis gatherp_scatters 0.02 253 0.00 0.01 -PotXC cal_v_eff 0.26 23 0.01 0.11 -XC_Functional v_xc 0.26 23 0.01 0.11 +Potential cal_v_eff 0.16 25 0.01 0.14 +H_Hartree_pw v_hartree 0.01 25 0.00 0.01 +PW_Basis real2recip 0.03 275 0.00 0.03 +PW_Basis gatherp_scatters 0.01 275 0.00 0.01 +PotXC cal_v_eff 0.15 25 0.01 0.13 +XC_Functional v_xc 0.15 25 0.01 0.13 +Potential interpolate_vrs 0.00 25 0.00 0.00 H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 -HSolverLCAO solve 232.28 22 10.56 99.31 -HamiltLCAO updateHk 134.33 176 0.76 57.43 -OperatorLCAO init 133.84 528 0.25 57.22 -Veff contributeHR 131.44 22 5.97 56.20 -Gint_interface cal_gint 214.55 110 1.95 91.73 -Gint_interface cal_gint_vlocal 122.91 88 1.40 52.55 -Gint_Tools cal_psir_ylm 12.97 31680 0.00 5.55 -Gint_k transfer_pvpR 8.53 22 0.39 3.65 -OverlapNew calculate_SR 0.28 1 0.28 0.12 -OverlapNew contributeHk 0.21 176 0.00 0.09 -EkineticNew contributeHR 0.34 22 0.02 0.15 -EkineticNew calculate_HR 0.34 1 0.34 0.15 -NonlocalNew contributeHR 1.82 22 0.08 0.78 -NonlocalNew calculate_HR 1.77 1 1.77 0.76 -OperatorLCAO contributeHk 0.20 176 0.00 0.09 -HSolverLCAO hamiltSolvePsiK 1.31 176 0.01 0.56 -DiagoElpa elpa_solve 0.96 176 0.01 0.41 -ElecStateLCAO psiToRho 96.64 22 4.39 41.32 -elecstate cal_dm 0.02 22 0.00 0.01 -psiMulPsiMpi pdgemm 0.02 176 0.00 0.01 -DensityMatrix cal_DMR 0.20 22 0.01 0.08 - Local_Orbital_wfc wfc_2d_to_grid 0.04 184 0.00 0.01 -Gint transfer_DMR 1.62 22 0.07 0.69 -Gint_interface cal_gint_rho 91.64 22 4.17 39.18 -Charge_Mixing get_drho 0.00 22 0.00 0.00 -Charge mix_rho 0.03 21 0.00 0.01 -Charge Pulay_mixing 0.01 21 0.00 0.01 -HamiltLCAO updateSk 0.01 8 0.00 0.00 -ModuleIO write_istate_info 0.00 1 0.00 0.00 +HSolverLCAO solve 113.09 24 4.71 99.29 +HamiltLCAO updateHk 64.78 192 0.34 56.87 +OperatorLCAO init 64.53 576 0.11 56.65 +Veff contributeHR 63.49 24 2.65 55.74 +Gint_interface cal_gint 103.55 120 0.86 90.92 +Gint_interface cal_gint_vlocal 58.66 96 0.61 51.50 +Gint_Tools cal_psir_ylm 5.41 17280 0.00 4.75 +Gint_k transfer_pvpR 4.83 24 0.20 4.24 +OverlapNew calculate_SR 0.13 1 0.13 0.11 +OverlapNew contributeHk 0.12 192 0.00 0.11 +EkineticNew contributeHR 0.13 24 0.01 0.11 +EkineticNew calculate_HR 0.13 1 0.13 0.11 +NonlocalNew contributeHR 0.79 24 0.03 0.70 +NonlocalNew calculate_HR 0.77 1 0.77 0.68 +OperatorLCAO contributeHk 0.10 192 0.00 0.09 +HSolverLCAO hamiltSolvePsiK 1.08 192 0.01 0.95 +DiagoElpa elpa_solve 0.90 192 0.00 0.79 +ElecStateLCAO psiToRho 47.23 24 1.97 41.47 +elecstate cal_dm 0.02 24 0.00 0.02 +psiMulPsiMpi pdgemm 0.02 192 0.00 0.02 +DensityMatrix cal_DMR 0.11 24 0.00 0.09 + Local_Orbital_wfc wfc_2d_to_grid 0.04 200 0.00 0.04 +Gint transfer_DMR 1.34 24 0.06 1.17 +Gint_interface cal_gint_rho 44.89 24 1.87 39.41 +Charge_Mixing get_drho 0.00 24 0.00 0.00 +Charge mix_rho 0.01 23 0.00 0.01 +Charge Pulay_mixing 0.01 23 0.00 0.01 +HamiltLCAO updateSk 0.00 8 0.00 0.00 +ModuleIO write_istate_info 0.01 1 0.01 0.01 ------------------------------------------------------------------------------------ - START Time : Mon Oct 30 05:44:12 2023 - FINISH Time : Mon Oct 30 05:48:06 2023 - TOTAL Time : 234 + ---------------------------------------------------------- + + START Time : Thu Nov 16 17:35:25 2023 + FINISH Time : Thu Nov 16 17:37:19 2023 + TOTAL Time : 114 SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/noncollinear/deltaspin_constrain_angle/reference/mulliken.txt.ref b/examples/noncollinear/deltaspin_constrain_angle/reference/mulliken.txt.ref index e146466ac4..f7cbf257a8 100644 --- a/examples/noncollinear/deltaspin_constrain_angle/reference/mulliken.txt.ref +++ b/examples/noncollinear/deltaspin_constrain_angle/reference/mulliken.txt.ref @@ -3,91 +3,91 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 0.7191 -0.0533 0 0 - sum over m 0.7191 -0.0533 0 0 -s 1 1.578 -0.04344 0 0 - sum over m 1.578 -0.04344 0 0 -s 2 0.001655 0.03034 0 0 - sum over m 0.001655 0.03034 0 0 -s 3 0.004761 -0.0001501 0 0 - sum over m 0.004761 -0.0001501 0 0 - sum over m+zeta 2.303 -0.06654 0 0 +s 0 0.7191 -0.05329 0 0 + sum over m 0.7191 -0.05329 0 0 +s 1 1.578 -0.04343 0 0 + sum over m 1.578 -0.04343 0 0 +s 2 0.001656 0.03034 0 0 + sum over m 0.001656 0.03034 0 0 +s 3 0.004761 -0.0001503 0 0 + sum over m 0.004761 -0.0001503 0 0 + sum over m+zeta 2.303 -0.06653 0 0 pz 0 1.988 -0.00208 0 0 -px 0 1.988 -0.002081 0 0 +px 0 1.988 -0.00208 0 0 py 0 1.988 -0.00208 0 0 - sum over m 5.965 -0.006241 0 0 -pz 1 0.3114 0.05808 0 0 -px 1 0.3114 0.05813 0 0 -py 1 0.3114 0.05807 0 0 + sum over m 5.965 -0.00624 0 0 +pz 1 0.3114 0.05809 0 0 +px 1 0.3114 0.05814 0 0 +py 1 0.3114 0.05809 0 0 sum over m 0.9341 0.1743 0 0 - sum over m+zeta 6.9 0.168 0 0 + sum over m+zeta 6.9 0.1681 0 0 dz^2 0 1.244 0.5892 0 0 dxz 0 1.37 0.3524 0 0 -dyz 0 1.37 0.352 0 0 +dyz 0 1.37 0.3519 0 0 dx^2-y^2 0 1.244 0.5892 0 0 -dxy 0 1.37 0.3523 0 0 +dxy 0 1.37 0.3524 0 0 sum over m 6.598 2.235 0 0 dz^2 1 0.04795 0.01473 0 0 dxz 1 0.01653 0.004541 0 0 dyz 1 0.01651 0.004565 0 0 dx^2-y^2 1 0.04797 0.01474 0 0 -dxy 1 0.01653 0.004543 0 0 +dxy 1 0.01653 0.004541 0 0 sum over m 0.1455 0.04312 0 0 sum over m+zeta 6.744 2.278 0 0 fz^3 0 0.005525 0.0008457 0 0 -fxz^2 0 0.009011 0.0006721 0 0 -fyz^2 0 0.00901 0.0006716 0 0 -fzx^2-zy^2 0 0.0111 0.000567 0 0 +fxz^2 0 0.009011 0.0006726 0 0 +fyz^2 0 0.00901 0.0006722 0 0 +fzx^2-zy^2 0 0.0111 0.0005673 0 0 fxyz 0 0.003841 0.00199 0 0 -fx^3-3*xy^2 0 0.007617 0.0007421 0 0 -f3yx^2-y^3 0 0.007617 0.0007407 0 0 - sum over m 0.05372 0.006229 0 0 - sum over m+zeta 0.05372 0.006229 0 0 +fx^3-3*xy^2 0 0.007617 0.0007423 0 0 +f3yx^2-y^3 0 0.007617 0.0007409 0 0 + sum over m 0.05372 0.006231 0 0 + sum over m+zeta 0.05372 0.006231 0 0 Total Charge on atom: Fe 16 Total Magnetism on atom: Fe (2.386, 0, 0) 1 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 0.7191 -0.0533 0 0 - sum over m 0.7191 -0.0533 0 0 -s 1 1.578 -0.04344 0 0 - sum over m 1.578 -0.04344 0 0 -s 2 0.001655 0.03034 0 0 - sum over m 0.001655 0.03034 0 0 -s 3 0.004761 -0.0001501 0 0 - sum over m 0.004761 -0.0001501 0 0 - sum over m+zeta 2.303 -0.06654 0 0 +s 0 0.7191 -0.05329 0 0 + sum over m 0.7191 -0.05329 0 0 +s 1 1.578 -0.04343 0 0 + sum over m 1.578 -0.04343 0 0 +s 2 0.001656 0.03034 0 0 + sum over m 0.001656 0.03034 0 0 +s 3 0.004761 -0.0001503 0 0 + sum over m 0.004761 -0.0001503 0 0 + sum over m+zeta 2.303 -0.06653 0 0 pz 0 1.988 -0.00208 0 0 -px 0 1.988 -0.002081 0 0 +px 0 1.988 -0.00208 0 0 py 0 1.988 -0.00208 0 0 - sum over m 5.965 -0.006241 0 0 -pz 1 0.3114 0.05808 0 0 -px 1 0.3114 0.05813 0 0 -py 1 0.3114 0.05807 0 0 + sum over m 5.965 -0.00624 0 0 +pz 1 0.3114 0.05809 0 0 +px 1 0.3114 0.05814 0 0 +py 1 0.3114 0.05809 0 0 sum over m 0.9341 0.1743 0 0 - sum over m+zeta 6.9 0.168 0 0 + sum over m+zeta 6.9 0.1681 0 0 dz^2 0 1.244 0.5892 0 0 dxz 0 1.37 0.3524 0 0 -dyz 0 1.37 0.352 0 0 +dyz 0 1.37 0.3519 0 0 dx^2-y^2 0 1.244 0.5892 0 0 -dxy 0 1.37 0.3523 0 0 +dxy 0 1.37 0.3524 0 0 sum over m 6.598 2.235 0 0 dz^2 1 0.04795 0.01473 0 0 dxz 1 0.01653 0.004541 0 0 dyz 1 0.01651 0.004565 0 0 dx^2-y^2 1 0.04797 0.01474 0 0 -dxy 1 0.01653 0.004543 0 0 +dxy 1 0.01653 0.004541 0 0 sum over m 0.1455 0.04312 0 0 sum over m+zeta 6.744 2.278 0 0 fz^3 0 0.005525 0.0008457 0 0 -fxz^2 0 0.009011 0.0006721 0 0 -fyz^2 0 0.00901 0.0006716 0 0 -fzx^2-zy^2 0 0.0111 0.000567 0 0 +fxz^2 0 0.009011 0.0006726 0 0 +fyz^2 0 0.00901 0.0006722 0 0 +fzx^2-zy^2 0 0.0111 0.0005673 0 0 fxyz 0 0.003841 0.00199 0 0 -fx^3-3*xy^2 0 0.007617 0.0007421 0 0 -f3yx^2-y^3 0 0.007617 0.0007407 0 0 - sum over m 0.05372 0.006229 0 0 - sum over m+zeta 0.05372 0.006229 0 0 +fx^3-3*xy^2 0 0.007617 0.0007423 0 0 +f3yx^2-y^3 0 0.007617 0.0007409 0 0 + sum over m 0.05372 0.006231 0 0 + sum over m+zeta 0.05372 0.006231 0 0 Total Charge on atom: Fe 16 Total Magnetism on atom: Fe (2.386, 0, 0) diff --git a/examples/noncollinear/deltaspin_constrain_angle/reference/running_scf.log.ref b/examples/noncollinear/deltaspin_constrain_angle/reference/running_scf.log.ref index 9425d2998b..4d61eb1117 100644 --- a/examples/noncollinear/deltaspin_constrain_angle/reference/running_scf.log.ref +++ b/examples/noncollinear/deltaspin_constrain_angle/reference/running_scf.log.ref @@ -1,5 +1,5 @@ - ABACUS v3.4.1 + ABACUS v3.4.2 Atomic-orbital Based Ab-initio Computation at UStc @@ -7,9 +7,9 @@ Documentation: https://abacus.deepmodeling.com/ Repository: https://github.com/abacusmodeling/abacus-develop https://github.com/deepmodeling/abacus-develop - Commit: unknown + Commit: 7461b0f47 (Thu Nov 16 16:48:37 2023 +0800) - Start Time is Mon Oct 30 06:50:35 2023 + Start Time is Thu Nov 16 17:36:58 2023 ------------------------------------------------------------------------------------ @@ -19,12 +19,14 @@ pseudo_dir = orbital_dir = DRANK = 1 - DSIZE = 8 + DSIZE = 16 DCOLOR = 1 GRANK = 1 GSIZE = 1 The esolver type has been set to : ksdft_lcao + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + @@ -152,8 +154,8 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 fft grid for charge/potential = [ 36, 36, 36 ] fft grid division = [ 3, 3, 3 ] big fft grid for charge/potential = [ 12, 12, 12 ] - nbxx = 288 - nrxx = 7776 + nbxx = 144 + nrxx = 3888 SETUP PLANE WAVES FOR CHARGE/POTENTIAL number of plane waves = 20719 @@ -161,17 +163,25 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 PARALLEL PW FOR CHARGE/POTENTIAL PROC COLUMNS(POT) PW - 1 114 2590 - 2 114 2590 - 3 114 2590 - 4 116 2590 - 5 116 2590 - 6 115 2589 - 7 114 2590 - 8 114 2590 + 1 56 1296 + 2 56 1296 + 3 56 1296 + 4 57 1295 + 5 57 1295 + 6 57 1295 + 7 57 1295 + 8 59 1295 + 9 59 1295 + 10 58 1294 + 11 58 1294 + 12 58 1294 + 13 58 1294 + 14 57 1295 + 15 57 1295 + 16 57 1295 --------------- sum ------------------- - 8 917 20719 - number of |g| = 234 + 16 917 20719 + number of |g| = 202 max |g| = 36.1378 min |g| = 0.124613 @@ -179,7 +189,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 electron number of element Fe = 16 total electron number of element Fe = 32 AUTOSET number of electrons: = 32 - DONE : SETUP UNITCELL Time : 0.340996 (SEC) + DONE : SETUP UNITCELL Time : 0.120753 (SEC) @@ -246,7 +256,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 6 0.5 0 0.5 0.125 7 0 0.5 0.5 0.125 8 0.5 0.5 0.5 0.125 - DONE : INIT K-POINTS Time : 0.354869 (SEC) + DONE : INIT K-POINTS Time : 0.133812 (SEC) @@ -275,17 +285,25 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 PARALLEL PW FOR WAVE FUNCTIONS PROC COLUMNS(POT) PW - 1 35 431 - 2 34 428 - 3 34 428 - 4 34 428 - 5 35 429 - 6 35 429 - 7 35 429 - 8 35 429 + 1 17 215 + 2 17 215 + 3 17 215 + 4 17 215 + 5 18 216 + 6 18 216 + 7 18 216 + 8 18 216 + 9 17 213 + 10 17 213 + 11 17 213 + 12 17 213 + 13 17 213 + 14 17 213 + 15 18 216 + 16 17 213 --------------- sum ------------------- - 8 277 3431 - DONE : INIT PLANEWAVE Time : 0.402145 (SEC) + 16 277 3431 + DONE : INIT PLANEWAVE Time : 0.137517 (SEC) occupied bands = 32 NLOCAL = 108 @@ -293,7 +311,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 NBANDS = 52 READING ORBITAL FILE NAMES FOR LCAO - orbital file: ../../../tests/PP_ORB/Fe_gga_10au_100Ry_4s2p2d1f.orb + orbital file: Fe_gga_10au_100Ry_4s2p2d1f.orb @@ -338,7 +356,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 nb2d = 2 global2local_row dimension = 108 global2local_col dimension = 108 - nloc = 1512 + nloc = 784 ------------------------------------------- SELF-CONSISTENT @@ -376,7 +394,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 UnitCellTotal = 125 Atom number in sub-FFT-grid = 2 Local orbitals number in sub-FFT-grid = 108 - ParaV.nnr = 315252 + ParaV.nnr = 163464 nnrg = 599238 Warning_Memory_Consuming allocated: Gint::hRGintCd 36.6 MB @@ -391,11 +409,11 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 Warning_Memory_Consuming allocated: LOC::DM_R 18.3 MB init_chg = atomic - DONE : INIT SCF Time : 0.942043 (SEC) + DONE : INIT SCF Time : 0.527027 (SEC) LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- -total magnetism (Bohr mag/cell) 7.13218 2.52617e-13 3.27353e-14 +total magnetism (Bohr mag/cell) 7.13218 -1.64986e-13 8.53144e-16 absolute magnetism (Bohr mag/cell) = 7.13219 Density error is 0.105481323325 @@ -403,264 +421,264 @@ total magnetism (Bohr mag/cell) 7.13218 2.52617e-13 3.27353e-14 Energy Rydberg eV ------------------------------------------------------ E_KohnSham -501.0692877094 -6817.3974056496 -E_Harris -501.0542805672 -6817.1932230041 +E_Harris -501.0542805672 -6817.1932230042 E_Fermi 1.4448216457 19.6578069759 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- -total magnetism (Bohr mag/cell) 4.772 1.0213e-11 -7.08709e-11 +total magnetism (Bohr mag/cell) 4.772 -2.10034e-11 1.13297e-12 absolute magnetism (Bohr mag/cell) = 4.91802 - Density error is 0.171276342354 + Density error is 0.171284515176 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -500.9098693778 -6815.2284079741 -E_Harris -502.7817997457 -6840.6973272361 -E_Fermi 1.4171296043 19.2810374235 +E_KohnSham -500.9098697158 -6815.2284125721 +E_Harris -502.7817999917 -6840.6973305839 +E_Fermi 1.4171296985 19.2810387053 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- -total magnetism (Bohr mag/cell) 4.772 -1.30762e-09 -2.37933e-09 - absolute magnetism (Bohr mag/cell) = 4.91236 +total magnetism (Bohr mag/cell) 4.77199 1.42715e-10 -6.08514e-10 + absolute magnetism (Bohr mag/cell) = 4.91235 - Density error is 0.20632861141 + Density error is 0.206319189559 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1421082312 -6818.3881796775 -E_Harris -502.8426843388 -6841.5257046227 -E_Fermi 1.4294606732 19.4488102227 +E_KohnSham -501.1421068022 -6818.3881602349 +E_Harris -502.8426961635 -6841.5258655066 +E_Fermi 1.4294605882 19.4488090662 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- -total magnetism (Bohr mag/cell) 4.772 -6.15847e-11 -6.47248e-11 - absolute magnetism (Bohr mag/cell) = 4.86744 +total magnetism (Bohr mag/cell) 4.772 2.39744e-10 1.79905e-10 + absolute magnetism (Bohr mag/cell) = 4.86741 - Density error is 0.0459608917399 + Density error is 0.0458773782385 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1608538535 -6818.6432269526 -E_Harris -503.3956674853 -6849.0494263128 -E_Fermi 1.3745239992 18.7013584268 +E_KohnSham -501.1608575273 -6818.6432769381 +E_Harris -503.3956359337 -6849.0489970315 +E_Fermi 1.3745246879 18.7013677971 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- -total magnetism (Bohr mag/cell) 4.772 3.07831e-10 -4.60658e-10 - absolute magnetism (Bohr mag/cell) = 4.82694 +total magnetism (Bohr mag/cell) 4.772 -5.2212e-10 -2.2231e-10 + absolute magnetism (Bohr mag/cell) = 4.82695 - Density error is 0.0125892622008 + Density error is 0.0125736062545 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1688051155 -6818.7514094219 -E_Harris -498.4813467151 -6782.1866620385 -E_Fermi 1.3989846158 19.0341621894 +E_KohnSham -501.1688081761 -6818.7514510641 +E_Harris -498.4813321855 -6782.1864643539 +E_Fermi 1.3989838353 19.0341515693 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- -total magnetism (Bohr mag/cell) 4.772 -1.51251e-10 5.16351e-11 - absolute magnetism (Bohr mag/cell) = 4.82581 +total magnetism (Bohr mag/cell) 4.772 6.78854e-11 1.46128e-11 + absolute magnetism (Bohr mag/cell) = 4.82582 - Density error is 0.00885029629222 + Density error is 0.00880720221707 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1695183050 -6818.7611128626 -E_Harris -501.6574302531 -6825.3994954795 -E_Fermi 1.3934174894 18.9584175487 +E_KohnSham -501.1695208737 -6818.7611478119 +E_Harris -501.6573808632 -6825.3988234952 +E_Fermi 1.3934210178 18.9584655545 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- -total magnetism (Bohr mag/cell) 4.772 3.95602e-11 3.77354e-11 - absolute magnetism (Bohr mag/cell) = 4.7787 +total magnetism (Bohr mag/cell) 4.772 2.64153e-11 2.1536e-11 + absolute magnetism (Bohr mag/cell) = 4.77871 - Density error is 0.00311885874208 + Density error is 0.0030940409994 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1701667364 -6818.7699352252 -E_Harris -500.9662442483 -6815.9954274360 -E_Fermi 1.3943889247 18.9716346043 +E_KohnSham -501.1701684415 -6818.7699584239 +E_Harris -500.9667085638 -6816.0017447727 +E_Fermi 1.3943905423 18.9716566125 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- -total magnetism (Bohr mag/cell) 4.772 -2.27063e-11 6.01791e-13 - absolute magnetism (Bohr mag/cell) = 4.77839 +total magnetism (Bohr mag/cell) 4.772 -9.24273e-11 -2.30285e-13 + absolute magnetism (Bohr mag/cell) = 4.7784 - Density error is 0.00360822275562 + Density error is 0.00359344129585 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1701902227 -6818.7702547728 -E_Harris -501.1512241871 -6818.5122086197 -E_Fermi 1.3932378307 18.9559731668 +E_KohnSham -501.1701903798 -6818.7702569103 +E_Harris -501.1514375597 -6818.5151117028 +E_Fermi 1.3932397966 18.9559999135 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- -total magnetism (Bohr mag/cell) 4.772 7.03504e-11 2.95276e-11 +total magnetism (Bohr mag/cell) 4.772 -1.82463e-11 -2.10668e-11 absolute magnetism (Bohr mag/cell) = 4.77211 - Density error is 0.000773890754377 + Density error is 0.000745565349239 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1702845604 -6818.7715383031 -E_Harris -501.0352769614 -6816.9346656827 -E_Fermi 1.3938493466 18.9642932673 +E_KohnSham -501.1702862945 -6818.7715618971 +E_Harris -501.0358697495 -6816.9427309795 +E_Fermi 1.3938563485 18.9643885327 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- -total magnetism (Bohr mag/cell) 4.772 5.82768e-10 4.07471e-11 - absolute magnetism (Bohr mag/cell) = 4.77233 +total magnetism (Bohr mag/cell) 4.772 -1.65384e-10 7.64264e-12 + absolute magnetism (Bohr mag/cell) = 4.77234 - Density error is 0.00116219476599 + Density error is 0.00113813557305 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1702939277 -6818.7716657517 -E_Harris -501.1455262958 -6818.4346848311 -E_Fermi 1.3937255534 18.9626089739 +E_KohnSham -501.1702963984 -6818.7716993667 +E_Harris -501.1470367807 -6818.4552360334 +E_Fermi 1.3937330614 18.9627111261 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- -total magnetism (Bohr mag/cell) 4.772 5.93524e-11 5.54789e-12 - absolute magnetism (Bohr mag/cell) = 4.77203 +total magnetism (Bohr mag/cell) 4.772 -1.63676e-11 -3.65084e-11 + absolute magnetism (Bohr mag/cell) = 4.7721 - Density error is 0.000556052603881 + Density error is 0.000787333714204 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1703031192 -6818.7717908078 -E_Harris -501.1297437947 -6818.2199528877 -E_Fermi 1.3937845131 18.9634111617 +E_KohnSham -501.1702980685 -6818.7717220894 +E_Harris -501.1285706932 -6818.2039920235 +E_Fermi 1.3937605631 18.9630853052 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- -total magnetism (Bohr mag/cell) 4.772 -1.89942e-12 -1.72024e-12 +total magnetism (Bohr mag/cell) 4.772 -3.99605e-09 -1.63805e-10 absolute magnetism (Bohr mag/cell) = 4.77202 - Density error is 0.000423922666794 + Density error is 0.000132887586839 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1703034692 -6818.7717955707 -E_Harris -501.1468906413 -6818.4532477048 -E_Fermi 1.3938015696 18.9636432274 +E_KohnSham -501.1703073820 -6818.7718488070 +E_Harris -501.1430046175 -6818.4003756388 +E_Fermi 1.3938254569 18.9639682317 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- -total magnetism (Bohr mag/cell) 4.772 -9.07693e-12 5.88637e-11 - absolute magnetism (Bohr mag/cell) = 4.77201 +total magnetism (Bohr mag/cell) 4.772 -8.3336e-11 6.77914e-12 + absolute magnetism (Bohr mag/cell) = 4.77202 - Density error is 7.32405613851e-05 + Density error is 4.36297686471e-05 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1703055599 -6818.7718240150 -E_Harris -501.1551521531 -6818.5656513390 -E_Fermi 1.3938706049 18.9645825007 +E_KohnSham -501.1703075695 -6818.7718513575 +E_Harris -501.1617024541 -6818.6547727558 +E_Fermi 1.3938521059 18.9643308095 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 14-------------------------------- -total magnetism (Bohr mag/cell) 4.772 -6.07295e-13 -2.70268e-11 - absolute magnetism (Bohr mag/cell) = 4.77201 +total magnetism (Bohr mag/cell) 4.772 4.63e-10 -1.35564e-10 + absolute magnetism (Bohr mag/cell) = 4.77202 - Density error is 5.82636212095e-06 + Density error is 7.18721763565e-06 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- -E_KohnSham -501.1703056501 -6818.7718252429 -E_KS(sigma->0) -501.1089811188 -6817.9374621908 -E_Harris -501.1686891493 -6818.7498316210 -E_band -30.6303104403 -416.7467534970 -E_one_elec -204.4932902158 -2782.2739497026 -E_Hartree 122.6357465032 1668.5449309275 -E_xc -71.1265035587 -967.7257272150 +E_KohnSham -501.1703075776 -6818.7718514676 +E_KS(sigma->0) -501.1089857343 -6817.9375249874 +E_Harris -501.1673130394 -6818.7311086851 +E_band -30.6303782193 -416.7476756776 +E_one_elec -204.4932661219 -2782.2736218878 +E_Hartree 122.6356952832 1668.5442340438 +E_xc -71.1264857778 -967.7254852937 E_Ewald -348.0669522816 -4735.6938365232 -E_entropy(-TS) -0.1226490625 -1.6687261043 +E_entropy(-TS) -0.1226436865 -1.6686529605 E_descf 0.0000000000 0.0000000000 E_exx 0.0000000000 0.0000000000 -E_Fermi 1.3938766483 18.9646647258 +E_Fermi 1.3938768020 18.9646668172 ---------------------------------------------------------- charge density convergence is achieved - final etot is -6818.7718252 eV - EFERMI = 18.964664726 eV + final etot is -6818.7718515 eV + EFERMI = 18.964666817 eV STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 4 - 1/8 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (322 pws) + 1/8 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (156 pws) 1 -69.3520 0.125000 2 -69.2137 0.125000 - 3 -66.8573 0.125000 - 4 -66.7101 0.125000 + 3 -66.8574 0.125000 + 4 -66.7102 0.125000 5 -36.1830 0.125000 6 -35.8997 0.125000 7 -35.7425 0.125000 8 -35.4514 0.125000 9 -35.0172 0.125000 10 -34.7087 0.125000 - 11 -33.2108 0.125000 + 11 -33.2109 0.125000 12 -32.8909 0.125000 - 13 -32.7718 0.125000 - 14 -32.4436 0.125000 - 15 -32.4248 0.125000 - 16 -32.0905 0.125000 - 17 9.91266 0.125000 - 18 10.3732 0.125000 - 19 13.6599 0.125000 + 13 -32.7719 0.125000 + 14 -32.4438 0.125000 + 15 -32.4249 0.125000 + 16 -32.0906 0.125000 + 17 9.91256 0.125000 + 18 10.3733 0.125000 + 19 13.6598 0.125000 20 13.6600 0.125000 21 15.7144 0.125000 22 15.7150 0.125000 23 16.2379 0.124997 24 16.2650 0.124996 25 16.2960 0.124995 - 26 17.5266 0.122955 - 27 17.5345 0.122893 - 28 18.4000 0.0998900 - 29 18.4204 0.0988150 - 30 18.4520 0.0970955 - 31 18.7029 0.0814033 - 32 18.7375 0.0790067 - 33 18.7721 0.0765678 - 34 20.4787 0.00153538 - 35 20.4799 0.00152840 - 36 21.1267 8.28580e-05 - 37 21.1623 6.88299e-05 - 38 21.1972 5.72553e-05 - 39 28.1872 0.00000 - 40 28.2700 0.00000 - 41 28.3913 0.00000 - 42 28.8430 0.00000 - 43 28.9279 0.00000 - 44 28.9971 0.00000 - 45 34.2974 0.00000 + 26 17.5262 0.122957 + 27 17.5345 0.122894 + 28 18.4003 0.0998737 + 29 18.4203 0.0988183 + 30 18.4520 0.0970927 + 31 18.7029 0.0814067 + 32 18.7376 0.0790033 + 33 18.7721 0.0765688 + 34 20.4785 0.00153644 + 35 20.4798 0.00152898 + 36 21.1266 8.28845e-05 + 37 21.1622 6.88621e-05 + 38 21.1971 5.72787e-05 + 39 28.1871 0.00000 + 40 28.2699 0.00000 + 41 28.3912 0.00000 + 42 28.8431 0.00000 + 43 28.9280 0.00000 + 44 28.9972 0.00000 + 45 34.2973 0.00000 46 34.2976 0.00000 47 35.7879 0.00000 48 35.7881 0.00000 49 39.5997 0.00000 50 40.7377 0.00000 51 47.1209 0.00000 - 52 47.1210 0.00000 + 52 47.1209 0.00000 - 2/8 kpoint (Cartesian) = 0.17650 0.0000 0.0000 (323 pws) + 2/8 kpoint (Cartesian) = 0.17650 0.0000 0.0000 (159 pws) 1 -69.2774 0.125000 2 -69.2774 0.125000 - 3 -66.7778 0.125000 - 4 -66.7778 0.125000 - 5 -36.0409 0.125000 - 6 -36.0409 0.125000 - 7 -35.6565 0.125000 - 8 -35.6565 0.125000 - 9 -34.8584 0.125000 - 10 -34.8584 0.125000 + 3 -66.7779 0.125000 + 4 -66.7779 0.125000 + 5 -36.0408 0.125000 + 6 -36.0408 0.125000 + 7 -35.6566 0.125000 + 8 -35.6566 0.125000 + 9 -34.8583 0.125000 + 10 -34.8583 0.125000 11 -33.0534 0.125000 12 -33.0534 0.125000 - 13 -32.6791 0.125000 - 14 -32.6791 0.125000 - 15 -32.2524 0.125000 - 16 -32.2524 0.125000 + 13 -32.6793 0.125000 + 14 -32.6793 0.125000 + 15 -32.2525 0.125000 + 16 -32.2525 0.125000 17 13.7565 0.125000 18 13.7565 0.125000 19 14.6056 0.125000 @@ -669,363 +687,363 @@ E_Fermi 1.3938766483 18.9646647258 22 15.5550 0.125000 23 16.6714 0.124959 24 16.6714 0.124959 - 25 16.7346 0.124942 - 26 16.7346 0.124942 + 25 16.7347 0.124942 + 26 16.7347 0.124942 27 17.4705 0.123343 28 17.4705 0.123343 - 29 17.9888 0.115792 - 30 17.9888 0.115792 - 31 18.7014 0.0815097 - 32 18.7014 0.0815097 - 33 18.8289 0.0724837 - 34 18.8289 0.0724837 - 35 18.8509 0.0708860 - 36 18.8509 0.0708860 - 37 19.7496 0.0152383 - 38 19.7496 0.0152383 - 39 21.3754 2.14967e-05 - 40 21.3754 2.14967e-05 - 41 35.6620 0.00000 - 42 35.6620 0.00000 + 29 17.9887 0.115794 + 30 17.9887 0.115794 + 31 18.6996 0.0816349 + 32 18.6996 0.0816349 + 33 18.8290 0.0724798 + 34 18.8290 0.0724798 + 35 18.8526 0.0707626 + 36 18.8526 0.0707626 + 37 19.7495 0.0152410 + 38 19.7495 0.0152410 + 39 21.3753 2.15150e-05 + 40 21.3753 2.15150e-05 + 41 35.6619 0.00000 + 42 35.6619 0.00000 43 35.8259 0.00000 44 35.8259 0.00000 - 45 36.2135 0.00000 - 46 36.2135 0.00000 + 45 36.2134 0.00000 + 46 36.2134 0.00000 47 36.6397 0.00000 48 36.6397 0.00000 - 49 36.8070 0.00000 - 50 36.8070 0.00000 - 51 37.3349 0.00000 - 52 37.3349 0.00000 + 49 36.8071 0.00000 + 50 36.8071 0.00000 + 51 37.3350 0.00000 + 52 37.3350 0.00000 - 3/8 kpoint (Cartesian) = 0.0000 0.17650 0.0000 (319 pws) + 3/8 kpoint (Cartesian) = 0.0000 0.17650 0.0000 (151 pws) 1 -69.2774 0.125000 2 -69.2774 0.125000 - 3 -66.7778 0.125000 - 4 -66.7778 0.125000 - 5 -36.0709 0.125000 - 6 -36.0709 0.125000 - 7 -35.5960 0.125000 - 8 -35.5960 0.125000 + 3 -66.7779 0.125000 + 4 -66.7779 0.125000 + 5 -36.0708 0.125000 + 6 -36.0708 0.125000 + 7 -35.5961 0.125000 + 8 -35.5961 0.125000 9 -34.8941 0.125000 10 -34.8941 0.125000 - 11 -33.0833 0.125000 - 12 -33.0833 0.125000 - 13 -32.6047 0.125000 - 14 -32.6047 0.125000 - 15 -32.2917 0.125000 - 16 -32.2917 0.125000 - 17 13.7566 0.125000 - 18 13.7566 0.125000 - 19 14.6056 0.125000 - 20 14.6056 0.125000 + 11 -33.0834 0.125000 + 12 -33.0834 0.125000 + 13 -32.6048 0.125000 + 14 -32.6048 0.125000 + 15 -32.2918 0.125000 + 16 -32.2918 0.125000 + 17 13.7565 0.125000 + 18 13.7565 0.125000 + 19 14.6057 0.125000 + 20 14.6057 0.125000 21 15.5552 0.125000 22 15.5552 0.125000 - 23 16.7016 0.124951 - 24 16.7016 0.124951 + 23 16.7017 0.124951 + 24 16.7017 0.124951 25 16.7037 0.124951 26 16.7037 0.124951 - 27 17.4646 0.123380 - 28 17.4646 0.123380 - 29 17.9941 0.115655 - 30 17.9941 0.115655 - 31 18.7421 0.0786832 - 32 18.7421 0.0786832 - 33 18.7968 0.0748032 - 34 18.7968 0.0748032 - 35 18.8426 0.0714866 - 36 18.8426 0.0714866 - 37 19.7496 0.0152375 - 38 19.7496 0.0152375 - 39 21.3761 2.14111e-05 - 40 21.3761 2.14111e-05 - 41 35.7368 0.00000 - 42 35.7368 0.00000 - 43 35.7370 0.00000 - 44 35.7370 0.00000 - 45 36.2139 0.00000 - 46 36.2139 0.00000 + 27 17.4647 0.123380 + 28 17.4647 0.123380 + 29 17.9940 0.115657 + 30 17.9940 0.115657 + 31 18.7396 0.0788624 + 32 18.7396 0.0788624 + 33 18.7967 0.0748073 + 34 18.7967 0.0748073 + 35 18.8452 0.0713007 + 36 18.8452 0.0713007 + 37 19.7495 0.0152408 + 38 19.7495 0.0152408 + 39 21.3760 2.14285e-05 + 40 21.3760 2.14284e-05 + 41 35.7367 0.00000 + 42 35.7367 0.00000 + 43 35.7369 0.00000 + 44 35.7369 0.00000 + 45 36.2138 0.00000 + 46 36.2138 0.00000 47 36.7298 0.00000 48 36.7298 0.00000 - 49 36.7304 0.00000 - 50 36.7304 0.00000 - 51 37.3350 0.00000 - 52 37.3350 0.00000 + 49 36.7305 0.00000 + 50 36.7305 0.00000 + 51 37.3351 0.00000 + 52 37.3351 0.00000 - 4/8 kpoint (Cartesian) = 0.17650 0.17650 0.0000 (321 pws) + 4/8 kpoint (Cartesian) = 0.17650 0.17650 0.0000 (157 pws) 1 -69.2721 0.125000 2 -69.2721 0.125000 - 3 -66.7716 0.125000 - 4 -66.7716 0.125000 + 3 -66.7718 0.125000 + 4 -66.7718 0.125000 5 -36.1061 0.125000 6 -36.1061 0.125000 - 7 -35.6394 0.125000 - 8 -35.6394 0.125000 + 7 -35.6395 0.125000 + 8 -35.6395 0.125000 9 -34.8636 0.125000 10 -34.8636 0.125000 11 -33.1281 0.125000 12 -33.1281 0.125000 - 13 -32.6770 0.125000 - 14 -32.6770 0.125000 - 15 -32.2273 0.125000 - 16 -32.2273 0.125000 - 17 13.5540 0.125000 - 18 13.5540 0.125000 + 13 -32.6772 0.125000 + 14 -32.6772 0.125000 + 15 -32.2274 0.125000 + 16 -32.2274 0.125000 + 17 13.5539 0.125000 + 18 13.5539 0.125000 19 15.0832 0.125000 20 15.0832 0.125000 21 15.1553 0.125000 22 15.1553 0.125000 - 23 17.1155 0.124623 - 24 17.1155 0.124623 + 23 17.1154 0.124623 + 24 17.1154 0.124623 25 17.5913 0.122411 26 17.5913 0.122411 27 17.7225 0.120930 28 17.7225 0.120930 - 29 18.8698 0.0694985 - 30 18.8698 0.0694985 - 31 19.0115 0.0590357 - 32 19.0115 0.0590357 - 33 19.2861 0.0395721 - 34 19.2861 0.0395721 - 35 20.3340 0.00262640 - 36 20.3340 0.00262640 - 37 20.7327 0.000540990 - 38 20.7327 0.000540990 - 39 21.4654 1.27875e-05 - 40 21.4654 1.27875e-05 - 41 25.9012 0.00000 - 42 25.9012 0.00000 + 29 18.8697 0.0695062 + 30 18.8697 0.0695062 + 31 19.0115 0.0590324 + 32 19.0115 0.0590324 + 33 19.2862 0.0395657 + 34 19.2862 0.0395657 + 35 20.3340 0.00262642 + 36 20.3340 0.00262642 + 37 20.7325 0.000541369 + 38 20.7325 0.000541369 + 39 21.4653 1.27950e-05 + 40 21.4653 1.27950e-05 + 41 25.9011 0.00000 + 42 25.9011 0.00000 43 27.5014 0.00000 44 27.5014 0.00000 - 45 37.8820 0.00000 - 46 37.8820 0.00000 - 47 38.5189 0.00000 - 48 38.5189 0.00000 - 49 38.7704 0.00000 - 50 38.7704 0.00000 - 51 39.6050 0.00000 - 52 39.6050 0.00000 - - 5/8 kpoint (Cartesian) = 0.0000 0.0000 0.17650 (330 pws) + 45 37.8819 0.00000 + 46 37.8819 0.00000 + 47 38.5190 0.00000 + 48 38.5190 0.00000 + 49 38.7703 0.00000 + 50 38.7703 0.00000 + 51 39.6051 0.00000 + 52 39.6051 0.00000 + + 5/8 kpoint (Cartesian) = 0.0000 0.0000 0.17650 (160 pws) 1 -69.2774 0.125000 2 -69.2774 0.125000 - 3 -66.7778 0.125000 - 4 -66.7778 0.125000 - 5 -36.0709 0.125000 - 6 -36.0709 0.125000 - 7 -35.5960 0.125000 - 8 -35.5960 0.125000 + 3 -66.7779 0.125000 + 4 -66.7779 0.125000 + 5 -36.0708 0.125000 + 6 -36.0708 0.125000 + 7 -35.5961 0.125000 + 8 -35.5961 0.125000 9 -34.8941 0.125000 10 -34.8941 0.125000 - 11 -33.0833 0.125000 - 12 -33.0833 0.125000 - 13 -32.6047 0.125000 - 14 -32.6047 0.125000 - 15 -32.2917 0.125000 - 16 -32.2917 0.125000 + 11 -33.0834 0.125000 + 12 -33.0834 0.125000 + 13 -32.6048 0.125000 + 14 -32.6048 0.125000 + 15 -32.2918 0.125000 + 16 -32.2918 0.125000 17 13.7565 0.125000 18 13.7565 0.125000 - 19 14.6056 0.125000 - 20 14.6056 0.125000 - 21 15.5553 0.125000 - 22 15.5553 0.125000 - 23 16.7016 0.124951 - 24 16.7016 0.124951 - 25 16.7036 0.124951 + 19 14.6057 0.125000 + 20 14.6057 0.125000 + 21 15.5552 0.125000 + 22 15.5552 0.125000 + 23 16.7017 0.124951 + 24 16.7017 0.124951 + 25 16.7037 0.124951 26 16.7037 0.124951 - 27 17.4640 0.123384 - 28 17.4640 0.123384 - 29 17.9947 0.115638 - 30 17.9947 0.115638 - 31 18.7396 0.0788600 - 32 18.7396 0.0788600 - 33 18.7968 0.0748038 - 34 18.7968 0.0748038 - 35 18.8452 0.0712986 - 36 18.8452 0.0712986 - 37 19.7495 0.0152419 - 38 19.7495 0.0152419 - 39 21.3760 2.14229e-05 - 40 21.3760 2.14229e-05 - 41 35.7368 0.00000 - 42 35.7368 0.00000 - 43 35.7370 0.00000 - 44 35.7370 0.00000 + 27 17.4647 0.123380 + 28 17.4647 0.123380 + 29 17.9940 0.115657 + 30 17.9940 0.115657 + 31 18.7396 0.0788624 + 32 18.7396 0.0788624 + 33 18.7967 0.0748073 + 34 18.7967 0.0748073 + 35 18.8452 0.0713007 + 36 18.8452 0.0713007 + 37 19.7495 0.0152408 + 38 19.7495 0.0152408 + 39 21.3760 2.14285e-05 + 40 21.3760 2.14284e-05 + 41 35.7367 0.00000 + 42 35.7367 0.00000 + 43 35.7369 0.00000 + 44 35.7369 0.00000 45 36.2138 0.00000 46 36.2138 0.00000 47 36.7298 0.00000 48 36.7298 0.00000 - 49 36.7304 0.00000 - 50 36.7304 0.00000 + 49 36.7305 0.00000 + 50 36.7305 0.00000 51 37.3351 0.00000 52 37.3351 0.00000 - 6/8 kpoint (Cartesian) = 0.17650 0.0000 0.17650 (326 pws) + 6/8 kpoint (Cartesian) = 0.17650 0.0000 0.17650 (156 pws) 1 -69.2721 0.125000 2 -69.2721 0.125000 - 3 -66.7716 0.125000 - 4 -66.7716 0.125000 + 3 -66.7718 0.125000 + 4 -66.7718 0.125000 5 -36.1061 0.125000 6 -36.1061 0.125000 - 7 -35.6394 0.125000 - 8 -35.6394 0.125000 + 7 -35.6395 0.125000 + 8 -35.6395 0.125000 9 -34.8636 0.125000 10 -34.8636 0.125000 11 -33.1281 0.125000 12 -33.1281 0.125000 - 13 -32.6770 0.125000 - 14 -32.6770 0.125000 - 15 -32.2273 0.125000 - 16 -32.2273 0.125000 - 17 13.5540 0.125000 - 18 13.5540 0.125000 + 13 -32.6772 0.125000 + 14 -32.6772 0.125000 + 15 -32.2274 0.125000 + 16 -32.2274 0.125000 + 17 13.5539 0.125000 + 18 13.5539 0.125000 19 15.0832 0.125000 20 15.0832 0.125000 21 15.1553 0.125000 22 15.1553 0.125000 - 23 17.1158 0.124622 - 24 17.1158 0.124622 - 25 17.5911 0.122413 - 26 17.5911 0.122413 - 27 17.7224 0.120931 - 28 17.7224 0.120931 - 29 18.8698 0.0694989 - 30 18.8698 0.0694989 - 31 19.0114 0.0590404 - 32 19.0114 0.0590404 - 33 19.2861 0.0395724 - 34 19.2861 0.0395724 - 35 20.3342 0.00262469 - 36 20.3342 0.00262469 - 37 20.7327 0.000541061 - 38 20.7327 0.000541060 - 39 21.4653 1.27918e-05 - 40 21.4653 1.27918e-05 + 23 17.1154 0.124623 + 24 17.1154 0.124623 + 25 17.5913 0.122411 + 26 17.5913 0.122411 + 27 17.7225 0.120930 + 28 17.7225 0.120930 + 29 18.8697 0.0695062 + 30 18.8697 0.0695062 + 31 19.0115 0.0590324 + 32 19.0115 0.0590324 + 33 19.2862 0.0395657 + 34 19.2862 0.0395657 + 35 20.3340 0.00262642 + 36 20.3340 0.00262642 + 37 20.7325 0.000541369 + 38 20.7325 0.000541369 + 39 21.4653 1.27950e-05 + 40 21.4653 1.27950e-05 41 25.9011 0.00000 42 25.9011 0.00000 - 43 27.5015 0.00000 - 44 27.5015 0.00000 - 45 37.8820 0.00000 - 46 37.8820 0.00000 - 47 38.5188 0.00000 - 48 38.5188 0.00000 - 49 38.7705 0.00000 - 50 38.7705 0.00000 - 51 39.6050 0.00000 - 52 39.6050 0.00000 - - 7/8 kpoint (Cartesian) = 0.0000 0.17650 0.17650 (326 pws) + 43 27.5014 0.00000 + 44 27.5014 0.00000 + 45 37.8819 0.00000 + 46 37.8819 0.00000 + 47 38.5190 0.00000 + 48 38.5190 0.00000 + 49 38.7703 0.00000 + 50 38.7703 0.00000 + 51 39.6051 0.00000 + 52 39.6051 0.00000 + + 7/8 kpoint (Cartesian) = 0.0000 0.17650 0.17650 (154 pws) 1 -69.2721 0.125000 2 -69.2721 0.125000 - 3 -66.7716 0.125000 - 4 -66.7716 0.125000 - 5 -36.1275 0.125000 - 6 -36.1275 0.125000 - 7 -35.5932 0.125000 - 8 -35.5932 0.125000 + 3 -66.7718 0.125000 + 4 -66.7718 0.125000 + 5 -36.1274 0.125000 + 6 -36.1274 0.125000 + 7 -35.5933 0.125000 + 8 -35.5933 0.125000 9 -34.8907 0.125000 10 -34.8907 0.125000 11 -33.1638 0.125000 12 -33.1638 0.125000 - 13 -32.5986 0.125000 - 14 -32.5986 0.125000 - 15 -32.2677 0.125000 - 16 -32.2677 0.125000 + 13 -32.5987 0.125000 + 14 -32.5987 0.125000 + 15 -32.2678 0.125000 + 16 -32.2678 0.125000 17 13.5540 0.125000 18 13.5540 0.125000 - 19 15.0832 0.125000 - 20 15.0832 0.125000 + 19 15.0833 0.125000 + 20 15.0833 0.125000 21 15.1554 0.125000 22 15.1554 0.125000 - 23 17.1123 0.124628 - 24 17.1123 0.124628 - 25 17.5861 0.122459 - 26 17.5861 0.122459 - 27 17.7325 0.120794 - 28 17.7325 0.120794 - 29 18.8699 0.0694930 - 30 18.8699 0.0694930 - 31 19.0095 0.0591820 - 32 19.0095 0.0591820 - 33 19.2861 0.0395698 - 34 19.2861 0.0395698 - 35 20.3308 0.00265622 - 36 20.3308 0.00265622 - 37 20.7368 0.000531321 - 38 20.7368 0.000531321 - 39 21.4645 1.28519e-05 - 40 21.4645 1.28519e-05 + 23 17.1119 0.124629 + 24 17.1119 0.124629 + 25 17.5865 0.122455 + 26 17.5865 0.122455 + 27 17.7325 0.120793 + 28 17.7325 0.120793 + 29 18.8698 0.0695005 + 30 18.8698 0.0695005 + 31 19.0096 0.0591744 + 32 19.0096 0.0591744 + 33 19.2862 0.0395628 + 34 19.2862 0.0395628 + 35 20.3306 0.00265793 + 36 20.3306 0.00265792 + 37 20.7367 0.000531614 + 38 20.7367 0.000531614 + 39 21.4645 1.28555e-05 + 40 21.4645 1.28555e-05 41 25.9012 0.00000 42 25.9012 0.00000 43 27.5013 0.00000 44 27.5013 0.00000 45 37.8840 0.00000 46 37.8840 0.00000 - 47 38.5087 0.00000 - 48 38.5087 0.00000 - 49 38.7797 0.00000 - 50 38.7797 0.00000 - 51 39.6038 0.00000 - 52 39.6038 0.00000 - - 8/8 kpoint (Cartesian) = 0.17650 0.17650 0.17650 (306 pws) + 47 38.5088 0.00000 + 48 38.5088 0.00000 + 49 38.7796 0.00000 + 50 38.7796 0.00000 + 51 39.6039 0.00000 + 52 39.6039 0.00000 + + 8/8 kpoint (Cartesian) = 0.17650 0.17650 0.17650 (148 pws) 1 -69.2671 0.125000 2 -69.2671 0.125000 - 3 -66.7657 0.125000 - 4 -66.7657 0.125000 - 5 -36.0924 0.125000 - 6 -36.0924 0.125000 + 3 -66.7658 0.125000 + 4 -66.7658 0.125000 + 5 -36.0923 0.125000 + 6 -36.0923 0.125000 7 -35.6495 0.125000 8 -35.6495 0.125000 9 -34.9192 0.125000 10 -34.9192 0.125000 - 11 -33.1099 0.125000 - 12 -33.1099 0.125000 - 13 -32.6688 0.125000 - 14 -32.6688 0.125000 - 15 -32.3202 0.125000 - 16 -32.3202 0.125000 + 11 -33.1100 0.125000 + 12 -33.1100 0.125000 + 13 -32.6689 0.125000 + 14 -32.6689 0.125000 + 15 -32.3203 0.125000 + 16 -32.3203 0.125000 17 15.2655 0.125000 18 15.2655 0.125000 19 15.2745 0.125000 20 15.2745 0.125000 21 15.2838 0.125000 22 15.2838 0.125000 - 23 16.9161 0.124853 - 24 16.9161 0.124853 + 23 16.9158 0.124853 + 24 16.9158 0.124853 25 16.9208 0.124850 26 16.9208 0.124850 - 27 16.9212 0.124849 - 28 16.9212 0.124849 - 29 17.7593 0.120407 - 30 17.7593 0.120407 - 31 17.7608 0.120386 - 32 17.7608 0.120386 - 33 20.7779 0.000443201 - 34 20.7779 0.000443201 - 35 20.7784 0.000442275 - 36 20.7784 0.000442274 - 37 27.1025 0.00000 - 38 27.1025 0.00000 - 39 27.1355 0.00000 - 40 27.1355 0.00000 - 41 27.1700 0.00000 - 42 27.1700 0.00000 + 27 16.9211 0.124849 + 28 16.9211 0.124849 + 29 17.7595 0.120405 + 30 17.7595 0.120405 + 31 17.7610 0.120382 + 32 17.7610 0.120382 + 33 20.7778 0.000443468 + 34 20.7778 0.000443468 + 35 20.7783 0.000442447 + 36 20.7783 0.000442447 + 37 27.1024 0.00000 + 38 27.1024 0.00000 + 39 27.1354 0.00000 + 40 27.1354 0.00000 + 41 27.1699 0.00000 + 42 27.1699 0.00000 43 28.3272 0.00000 44 28.3272 0.00000 45 28.3541 0.00000 46 28.3541 0.00000 - 47 28.3797 0.00000 - 48 28.3797 0.00000 + 47 28.3798 0.00000 + 48 28.3798 0.00000 49 29.2665 0.00000 50 29.2665 0.00000 - 51 30.1564 0.00000 - 52 30.1564 0.00000 + 51 30.1565 0.00000 + 52 30.1565 0.00000 -------------------------------------------- - !FINAL_ETOT_IS -6818.771825242940 eV + !FINAL_ETOT_IS -6818.771851467646 eV -------------------------------------------- @@ -1033,33 +1051,33 @@ TIME STATISTICS ------------------------------------------------------------------------------------ CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) ------------------------------------------------------------------------------------ - total 205.58 9 22.84 100.00 -Driver reading 0.01 1 0.01 0.01 -Input Init 0.01 1 0.01 0.00 + total 111.61 9 12.40 100.00 +Driver reading 0.04 1 0.04 0.04 +Input Init 0.03 1 0.03 0.03 Input_Conv Convert 0.00 1 0.00 0.00 -Driver driver_line 205.57 1 205.57 99.99 +Driver driver_line 111.56 1 111.56 99.96 UnitCell check_tau 0.00 1 0.00 0.00 -PW_Basis setuptransform 0.21 1 0.21 0.10 +PW_Basis setuptransform 0.00 1 0.00 0.00 PW_Basis distributeg 0.00 1 0.00 0.00 mymath heapsort 0.00 3 0.00 0.00 -PW_Basis_K setuptransform 0.05 1 0.05 0.02 +PW_Basis_K setuptransform 0.00 1 0.00 0.00 PW_Basis_K distributeg 0.00 1 0.00 0.00 PW_Basis setup_struc_factor 0.00 1 0.00 0.00 -ORB_control read_orb_first 0.25 1 0.25 0.12 -LCAO_Orbitals Read_Orbitals 0.25 1 0.25 0.12 +ORB_control read_orb_first 0.09 1 0.09 0.08 +LCAO_Orbitals Read_Orbitals 0.09 1 0.09 0.08 NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 -Sphbes Spherical_Bessel 0.04 10284 0.00 0.02 -ppcell_vl init_vloc 0.01 1 0.01 0.00 -Ions opt_ions 204.78 1 204.78 99.61 -ESolver_KS_LCAO Run 204.78 1 204.78 99.61 -ESolver_KS_LCAO beforescf 0.14 1 0.14 0.07 -ESolver_KS_LCAO beforesolver 0.11 1 0.11 0.05 -ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.02 +Sphbes Spherical_Bessel 0.04 10252 0.00 0.03 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 111.18 1 111.18 99.62 +ESolver_KS_LCAO Run 111.18 1 111.18 99.62 +ESolver_KS_LCAO beforescf 0.12 1 0.12 0.10 +ESolver_KS_LCAO beforesolver 0.10 1 0.10 0.09 +ESolver_KS_LCAO set_matrix_grid 0.04 1 0.04 0.03 atom_arrange search 0.00 1 0.00 0.00 -Grid_Technique init 0.03 1 0.03 0.01 -Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Grid_Technique init 0.03 1 0.03 0.03 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.01 Record_adj for_2d 0.00 1 0.00 0.00 Grid_Driver Find_atom 0.00 48 0.00 0.00 LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 @@ -1068,79 +1086,86 @@ OverlapNew initialize_SR 0.00 1 0.00 0. EkineticNew initialize_HR 0.00 1 0.00 0.00 NonlocalNew initialize_HR 0.00 1 0.00 0.00 Charge set_rho_core 0.01 1 0.01 0.00 -PW_Basis recip2real 0.03 186 0.00 0.02 +PW_Basis recip2real 0.02 186 0.00 0.02 PW_Basis gathers_scatterp 0.01 186 0.00 0.01 -Charge atomic_rho 0.01 1 0.01 0.00 +Charge atomic_rho 0.01 1 0.01 0.01 Potential init_pot 0.01 1 0.01 0.01 -Potential update_from_charge 0.18 15 0.01 0.09 +Potential update_from_charge 0.10 15 0.01 0.09 Potential cal_fixed_v 0.00 1 0.00 0.00 PotLocal cal_fixed_v 0.00 1 0.00 0.00 -Potential cal_v_eff 0.18 15 0.01 0.09 +Potential cal_v_eff 0.10 15 0.01 0.09 H_Hartree_pw v_hartree 0.01 15 0.00 0.00 -PW_Basis real2recip 0.03 165 0.00 0.01 -PW_Basis gatherp_scatters 0.01 165 0.00 0.00 -PotXC cal_v_eff 0.17 15 0.01 0.08 -XC_Functional v_xc 0.17 15 0.01 0.08 +PW_Basis real2recip 0.02 165 0.00 0.02 +PW_Basis gatherp_scatters 0.01 165 0.00 0.01 +PotXC cal_v_eff 0.09 15 0.01 0.08 +XC_Functional v_xc 0.09 15 0.01 0.08 +Potential interpolate_vrs 0.00 15 0.00 0.00 H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 -HSolverLCAO solve 193.62 722 0.27 94.18 -HamiltLCAO updateHk 96.40 5776 0.02 46.89 -OperatorLCAO init 81.67 23104 0.00 39.73 -Veff contributeHR 79.54 14 5.68 38.69 -Gint_interface cal_gint 133.86 70 1.91 65.11 -Gint_interface cal_gint_vlocal 75.40 56 1.35 36.67 -Gint_Tools cal_psir_ylm 7.21 20160 0.00 3.51 -Gint_k transfer_pvpR 4.15 14 0.30 2.02 -OverlapNew calculate_SR 0.30 1 0.30 0.15 -OverlapNew contributeHk 6.63 5776 0.00 3.22 -EkineticNew contributeHR 0.28 14 0.02 0.14 -EkineticNew calculate_HR 0.28 1 0.28 0.14 -NonlocalNew contributeHR 1.78 14 0.13 0.87 -NonlocalNew calculate_HR 1.75 1 1.75 0.85 -OperatorScLambda contributeHk 1.16 5776 0.00 0.57 -SpinConstrain cal_h_lambda 1.12 5776 0.00 0.54 -OperatorLCAO contributeHk 6.60 5776 0.00 3.21 -HSolverLCAO hamiltSolvePsiK 34.21 5776 0.01 16.64 -DiagoElpa elpa_solve 31.33 5776 0.01 15.24 -ElecStateLCAO psiToRho 61.94 14 4.42 30.13 -elecstate cal_dm 0.85 722 0.00 0.41 -psiMulPsiMpi pdgemm 0.82 5776 0.00 0.40 -DensityMatrix cal_DMR 0.12 14 0.01 0.06 - Local_Orbital_wfc wfc_2d_to_grid 0.99 5784 0.00 0.48 -Gint transfer_DMR 1.02 14 0.07 0.50 -Gint_interface cal_gint_rho 58.47 14 4.18 28.44 -HamiltLCAO updateSk 6.65 5904 0.00 3.24 +HSolverLCAO solve 104.65 746 0.14 93.76 +HamiltLCAO updateHk 45.35 5968 0.01 40.63 +OperatorLCAO init 37.80 23872 0.00 33.87 +Veff contributeHR 36.84 14 2.63 33.01 +Gint_interface cal_gint 60.95 70 0.87 54.61 +Gint_interface cal_gint_vlocal 34.47 56 0.62 30.88 +Gint_Tools cal_psir_ylm 3.20 10080 0.00 2.86 +Gint_k transfer_pvpR 2.37 14 0.17 2.13 +OverlapNew calculate_SR 0.13 1 0.13 0.11 +OverlapNew contributeHk 3.56 5968 0.00 3.19 +EkineticNew contributeHR 0.13 14 0.01 0.12 +EkineticNew calculate_HR 0.13 1 0.13 0.12 +NonlocalNew contributeHR 0.79 14 0.06 0.71 +NonlocalNew calculate_HR 0.78 1 0.78 0.70 +OperatorScLambda contributeHk 0.55 5968 0.00 0.49 +SpinConstrain cal_h_lambda 0.52 5968 0.00 0.47 +OperatorLCAO contributeHk 3.28 5968 0.00 2.94 +HSolverLCAO hamiltSolvePsiK 29.88 5968 0.01 26.77 +DiagoElpa elpa_solve 27.72 5968 0.00 24.84 +ElecStateLCAO psiToRho 27.80 14 1.99 24.91 +elecstate cal_dm 0.63 746 0.00 0.57 +psiMulPsiMpi pdgemm 0.61 5968 0.00 0.55 +DensityMatrix cal_DMR 0.06 14 0.00 0.06 + Local_Orbital_wfc wfc_2d_to_grid 1.55 5976 0.00 1.39 +Gint transfer_DMR 0.79 14 0.06 0.71 +Gint_interface cal_gint_rho 26.48 14 1.89 23.73 +HamiltLCAO updateSk 3.56 6096 0.00 3.19 Charge_Mixing get_drho 0.00 14 0.00 0.00 -Charge mix_rho 0.02 13 0.00 0.01 -Charge Pulay_mixing 0.01 13 0.00 0.00 -SpinConstrain cal_mw_from_lambda 133.00 708 0.19 64.70 -ModuleIO write_istate_info 0.00 1 0.00 0.00 +Charge mix_rho 0.01 13 0.00 0.01 +Charge Pulay_mixing 0.00 13 0.00 0.00 +SpinConstrain cal_mw_from_lambda 78.31 732 0.11 70.16 +ModuleIO write_istate_info 0.01 1 0.01 0.01 ------------------------------------------------------------------------------------ NAME---------------|MEMORY(MB)-------- - total 1057. - Gint::hRGintCd 292.8 - Gint::DMRGint 147.1 - Gint::DMRGint_full 146.5 - pvpR_reduced 146.3 - LOC::DM_R 146.3 - HamiltLCAO::hR 37.32 - HamiltLCAO::sR 36.78 - DensityMatrix::DMR 18.77 -TwoCenterTable: Nonlocal 17.48 -TwoCenterTable: Kinetic 14.35 -TwoCenterTable: Overlap 14.35 - meshball_pos 10.49 - GT::index2normal 6.268 - GT::index2ucell 6.268 - FFT::grid 1.661 - Chg::rho 1.582 - Chg::rho_save 1.518 - Pot::veff 1.424 - DensityMatrix::DMK 1.187 - Grid::AtomLink 1.043 + total 1568. + Gint::hRGintCd 439.2 + Gint::DMRGint 220.7 + Gint::DMRGint_full 219.8 + pvpR_reduced 219.4 + LOC::DM_R 219.4 +TwoCenterTable: Nonlocal 34.97 +TwoCenterTable: Kinetic 28.69 +TwoCenterTable: Overlap 28.69 + HamiltLCAO::hR 28.49 + HamiltLCAO::sR 28.08 + GT::index2ucell 18.31 + meshball_pos 15.74 + DensityMatrix::DMR 14.40 + GT::index2normal 9.402 + GT::bcell_start 9.046 + SLTK::Epd_atom_info 5.854 + GT::which_atom 5.010 + Grid::AtomLink 4.840 + Pot::veff_smooth 1.993 + RealGauntTable 1.889 + FFT::grid 1.819 + Pot::veff 1.627 + DensityMatrix::DMK 1.424 + Chg::rho 1.424 + Chg::rho_save 1.424 + LOWF::wfc_k_grid 1.028 ------------- < 1.0 MB has been ignored ---------------- ---------------------------------------------------------- - Start Time : Mon Oct 30 06:50:35 2023 - Finish Time : Mon Oct 30 06:54:01 2023 - Total Time : 0 h 3 mins 26 secs + Start Time : Thu Nov 16 17:36:58 2023 + Finish Time : Thu Nov 16 17:38:49 2023 + Total Time : 0 h 1 mins 51 secs diff --git a/examples/noncollinear/deltaspin_constrain_angle/reference/scf.output.ref b/examples/noncollinear/deltaspin_constrain_angle/reference/scf.output.ref index 12b48387bf..f533e389ec 100644 --- a/examples/noncollinear/deltaspin_constrain_angle/reference/scf.output.ref +++ b/examples/noncollinear/deltaspin_constrain_angle/reference/scf.output.ref @@ -1,5 +1,5 @@ - ABACUS v3.4.1 + ABACUS v3.4.2 Atomic-orbital Based Ab-initio Computation at UStc @@ -7,10 +7,11 @@ Documentation: https://abacus.deepmodeling.com/ Repository: https://github.com/abacusmodeling/abacus-develop https://github.com/deepmodeling/abacus-develop - Commit: unknown + Commit: 7461b0f47 (Thu Nov 16 16:48:37 2023 +0800) - Mon Oct 30 06:50:35 2023 + Thu Nov 16 17:36:58 2023 MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 @@ -20,13 +21,13 @@ UNIFORM GRID DIM : 36 * 36 * 36 UNIFORM GRID DIM(BIG) : 12 * 12 * 12 - DONE(0.341012 SEC) : SETUP UNITCELL - DONE(0.354875 SEC) : INIT K-POINTS + DONE(0.120758 SEC) : SETUP UNITCELL + DONE(0.133816 SEC) : INIT K-POINTS --------------------------------------------------------- Self-consistent calculations for electrons --------------------------------------------------------- SPIN KPOINTS PROCESSORS NBASE - 4 8 8 108 + 4 8 16 108 --------------------------------------------------------- Use Systematically Improvable Atomic bases --------------------------------------------------------- @@ -35,664 +36,676 @@ --------------------------------------------------------- Initial plane wave basis and FFT box --------------------------------------------------------- - DONE(0.402153 SEC) : INIT PLANEWAVE + DONE(0.137521 SEC) : INIT PLANEWAVE ------------------------------------------- SELF-CONSISTENT : ------------------------------------------- START CHARGE : atomic - DONE(0.942085 SEC) : INIT SCF + DONE(0.527041 SEC) : INIT SCF ITER ETOT(eV) EDIFF(eV) DRHO TIME(s) - GE1 -6.817397e+03 0.000000e+00 1.055e-01 1.244e+01 + GE1 -6.817397e+03 0.000000e+00 1.055e-01 5.923e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +ATOM 1 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 initial spin: -3.5660901073956150e+00 0.0000000000000000e+00 0.0000000000000000e+00 -3.5660901073957927e+00 0.0000000000000000e+00 0.0000000000000000e+00 +ATOM 1 3.5660901074e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 3.5660901074e+00 0.0000000000e+00 0.0000000000e+00 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 1 -- 1 RMS =6.8132534117292398e-01 -Reach limitation of current step ( maximum gradient < 1.2245128200000000e+01 in atom type 0 ), exit. -Step (Outer -- Inner) = 1 -- 2 RMS =7.1504652744928943e-01 -alpha after restrict = -2.4222910552747043e+00 -boundary after = 3.0000000000000000e+00 -Step (Outer -- Inner) = 1 -- 3 RMS =1.2105626372679750e+00 -Step (Outer -- Inner) = 1 -- 4 RMS =6.3356009234300625e-02 -Step (Outer -- Inner) = 1 -- 5 RMS =5.9329864089561102e-04 -Step (Outer -- Inner) = 1 -- 6 RMS =5.8084629375433606e-04 -Step (Outer -- Inner) = 1 -- 7 RMS =5.7236256978632628e-04 -Step (Outer -- Inner) = 1 -- 8 RMS =5.2973153649336739e-04 -Step (Outer -- Inner) = 1 -- 9 RMS =5.3784875801109151e-05 -Step (Outer -- Inner) = 1 -- 10 RMS =2.9679421131691222e-06 -Step (Outer -- Inner) = 1 -- 11 RMS =2.9377740234516667e-06 -Step (Outer -- Inner) = 1 -- 12 RMS =2.7501327467717645e-06 -Step (Outer -- Inner) = 1 -- 13 RMS =2.5513763650881096e-06 -Step (Outer -- Inner) = 1 -- 14 RMS =1.0816809854661389e-06 -Step (Outer -- Inner) = 1 -- 15 RMS =5.9113716965638043e-07 -Step (Outer -- Inner) = 1 -- 16 RMS =5.9100243343000196e-07 -Step (Outer -- Inner) = 1 -- 17 RMS =5.9078679570957324e-07 -Step (Outer -- Inner) = 1 -- 18 RMS =5.9026718444602474e-07 -Step (Outer -- Inner) = 1 -- 19 RMS =5.8742846791868729e-07 -Step (Outer -- Inner) = 1 -- 20 RMS =1.3753718192215542e-07 -Step (Outer -- Inner) = 1 -- 21 RMS =2.1626891610938195e-09 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 1 -- 1 RMS = 6.8132534117e-01 +Reach limitation of current step ( maximum gradient < 1.2245128200e+01 in atom type 0 ), exit. +Step (Outer -- Inner) = 1 -- 2 RMS = 7.1504627361e-01 +alpha after restrict = -2.4222919152e+00 +boundary after = 3.0000000000e+00 +Step (Outer -- Inner) = 1 -- 3 RMS = 1.2106843930e+00 +Step (Outer -- Inner) = 1 -- 4 RMS = 6.3372369060e-02 +Step (Outer -- Inner) = 1 -- 5 RMS = 5.8762147769e-04 +Step (Outer -- Inner) = 1 -- 6 RMS = 3.9499424720e-05 +Step (Outer -- Inner) = 1 -- 7 RMS = 2.7899417709e-06 +Step (Outer -- Inner) = 1 -- 8 RMS = 2.7696100716e-06 +Step (Outer -- Inner) = 1 -- 9 RMS = 2.4713545236e-06 +Step (Outer -- Inner) = 1 -- 10 RMS = 2.2509450937e-06 +Step (Outer -- Inner) = 1 -- 11 RMS = 2.2447640819e-06 +Step (Outer -- Inner) = 1 -- 12 RMS = 1.9087037652e-06 +Step (Outer -- Inner) = 1 -- 13 RMS = 1.3674476700e-06 +Step (Outer -- Inner) = 1 -- 14 RMS = 1.3666057513e-06 +Step (Outer -- Inner) = 1 -- 15 RMS = 1.3633028372e-06 +Step (Outer -- Inner) = 1 -- 16 RMS = 1.2817160162e-06 +Step (Outer -- Inner) = 1 -- 17 RMS = 1.0127201652e-06 +Step (Outer -- Inner) = 1 -- 18 RMS = 1.0013525851e-06 +Step (Outer -- Inner) = 1 -- 19 RMS = 6.7985379358e-07 +Step (Outer -- Inner) = 1 -- 20 RMS = 5.4298212366e-07 +Step (Outer -- Inner) = 1 -- 21 RMS = 5.4091408178e-07 +Step (Outer -- Inner) = 1 -- 22 RMS = 3.9348319987e-07 +Step (Outer -- Inner) = 1 -- 23 RMS = 2.0733712311e-07 +Step (Outer -- Inner) = 1 -- 24 RMS = 2.0721279613e-07 +Step (Outer -- Inner) = 1 -- 25 RMS = 2.0674161329e-07 +Step (Outer -- Inner) = 1 -- 26 RMS = 1.9560826137e-07 +Step (Outer -- Inner) = 1 -- 27 RMS = 1.5767569877e-07 +Step (Outer -- Inner) = 1 -- 28 RMS = 1.5564896333e-07 +Step (Outer -- Inner) = 1 -- 29 RMS = 1.1450315910e-07 +Step (Outer -- Inner) = 1 -- 30 RMS = 9.4701135730e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3860000036774061e+00 3.2726813930018642e-11 -5.7968437353833354e-11 -2.3860000038119797e+00 -3.2504032269853728e-11 5.7926729432827767e-11 +ATOM 1 2.3859998128e+00 5.6901835054e-10 -8.3784039044e-10 +ATOM 2 2.3859998630e+00 -5.6134179380e-10 8.3512900001e-10 Inner optimization for lambda ends. =============================================================================== - GE2 -6.815228e+03 2.168998e+00 1.713e-01 1.340e+01 + GE2 -6.815228e+03 2.168993e+00 1.713e-01 8.155e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --6.7408583437794281e-02 4.7605456841525005e-12 -1.0202148486430193e-11 --6.7408583600618535e-02 -4.7857929134114492e-12 1.0178448832552566e-11 +ATOM 1 -6.7408611652e-02 -2.3038462371e-13 3.2123998072e-13 +ATOM 2 -6.7408611711e-02 2.2705476286e-13 -3.3100026707e-13 initial spin: -2.3860002432719369e+00 1.3831361007738770e-08 -2.9581754227434650e-08 -2.3859997715514170e+00 -1.3841573750553575e-08 2.9510882412331987e-08 +ATOM 1 2.3859999060e+00 -6.8587177452e-10 9.6449155857e-10 +ATOM 2 2.3859997358e+00 6.6486845079e-10 -9.6335896424e-10 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 2 -- 1 RMS =1.3753718192215542e-07 -Step (Outer -- Inner) = 2 -- 2 RMS =1.5231696946496107e-01 -Step (Outer -- Inner) = 2 -- 3 RMS =5.6332445569961479e-03 -Step (Outer -- Inner) = 2 -- 4 RMS =1.8729538201114500e-03 -Step (Outer -- Inner) = 2 -- 5 RMS =6.2517411104576453e-04 -Step (Outer -- Inner) = 2 -- 6 RMS =6.2492948087297380e-04 -Step (Outer -- Inner) = 2 -- 7 RMS =6.2455096388252499e-04 -Step (Outer -- Inner) = 2 -- 8 RMS =6.2337137943177762e-04 -Step (Outer -- Inner) = 2 -- 9 RMS =6.0010782448303881e-04 -Step (Outer -- Inner) = 2 -- 10 RMS =5.1381123609511739e-04 -Step (Outer -- Inner) = 2 -- 11 RMS =5.0212372839502219e-04 -Step (Outer -- Inner) = 2 -- 12 RMS =4.1995582410856786e-04 -Step (Outer -- Inner) = 2 -- 13 RMS =1.4203089365025142e-04 -Step (Outer -- Inner) = 2 -- 14 RMS =7.3698998742581460e-05 -Step (Outer -- Inner) = 2 -- 15 RMS =7.3679663173881760e-05 -Step (Outer -- Inner) = 2 -- 16 RMS =7.3645297768917735e-05 -Step (Outer -- Inner) = 2 -- 17 RMS =7.3544383434777526e-05 -Step (Outer -- Inner) = 2 -- 18 RMS =7.2568352616978368e-05 -Step (Outer -- Inner) = 2 -- 19 RMS =5.7154842213626892e-05 -Step (Outer -- Inner) = 2 -- 20 RMS =4.8254951714699984e-05 -Step (Outer -- Inner) = 2 -- 21 RMS =2.5846627678775871e-05 -Step (Outer -- Inner) = 2 -- 22 RMS =8.5208548506582762e-06 -Step (Outer -- Inner) = 2 -- 23 RMS =8.5150997132702494e-06 -Step (Outer -- Inner) = 2 -- 24 RMS =8.4944628179194295e-06 -Step (Outer -- Inner) = 2 -- 25 RMS =7.6288577302198259e-06 -Step (Outer -- Inner) = 2 -- 26 RMS =5.9765464238953535e-06 -Step (Outer -- Inner) = 2 -- 27 RMS =5.9710185440447094e-06 -Step (Outer -- Inner) = 2 -- 28 RMS =5.9392557752794804e-06 -Step (Outer -- Inner) = 2 -- 29 RMS =7.4403104153876869e-07 -Step (Outer -- Inner) = 2 -- 30 RMS =4.7336085238414534e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 2 -- 1 RMS = 1.1450315910e-07 +Step (Outer -- Inner) = 2 -- 2 RMS = 1.5231641915e-01 +Step (Outer -- Inner) = 2 -- 3 RMS = 5.6331838653e-03 +Step (Outer -- Inner) = 2 -- 4 RMS = 7.0553451248e-04 +Step (Outer -- Inner) = 2 -- 5 RMS = 9.4227488715e-05 +Step (Outer -- Inner) = 2 -- 6 RMS = 9.4027339546e-05 +Step (Outer -- Inner) = 2 -- 7 RMS = 9.2410716207e-05 +Step (Outer -- Inner) = 2 -- 8 RMS = 8.5317406602e-05 +Step (Outer -- Inner) = 2 -- 9 RMS = 5.9077713511e-05 +Step (Outer -- Inner) = 2 -- 10 RMS = 3.2842870347e-05 +Step (Outer -- Inner) = 2 -- 11 RMS = 3.2833672323e-05 +Step (Outer -- Inner) = 2 -- 12 RMS = 3.2815616174e-05 +Step (Outer -- Inner) = 2 -- 13 RMS = 3.2753439422e-05 +Step (Outer -- Inner) = 2 -- 14 RMS = 3.1758337494e-05 +Step (Outer -- Inner) = 2 -- 15 RMS = 2.6155960695e-05 +Step (Outer -- Inner) = 2 -- 16 RMS = 1.3821073208e-05 +Step (Outer -- Inner) = 2 -- 17 RMS = 4.3404766311e-06 +Step (Outer -- Inner) = 2 -- 18 RMS = 4.3374330850e-06 +Step (Outer -- Inner) = 2 -- 19 RMS = 4.3266298079e-06 +Step (Outer -- Inner) = 2 -- 20 RMS = 3.8568000190e-06 +Step (Outer -- Inner) = 2 -- 21 RMS = 2.9827483315e-06 +Step (Outer -- Inner) = 2 -- 22 RMS = 2.9800085412e-06 +Step (Outer -- Inner) = 2 -- 23 RMS = 2.9639915155e-06 +Step (Outer -- Inner) = 2 -- 24 RMS = 9.4599983399e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3860000809269057e+00 -1.8360506635510544e-11 2.9595978519348075e-10 -2.3860000830354799e+00 1.8300308062907358e-11 -2.9422225100219154e-10 +ATOM 1 2.3860001459e+00 5.3836175656e-08 -9.3827455241e-08 +ATOM 2 2.3859999046e+00 -5.3581078896e-08 9.3388991103e-08 Inner optimization for lambda ends. =============================================================================== - GE3 -6.818388e+03 -3.159772e+00 2.063e-01 1.496e+01 + GE3 -6.818388e+03 -3.159748e+00 2.063e-01 7.428e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --7.8203116896005440e-02 8.6612539714527490e-11 -2.1765981144745787e-10 --7.8203116142797055e-02 -8.6110958047094466e-11 2.1641344124091961e-10 +ATOM 1 -7.8203276657e-02 2.5397913681e-11 -4.9710406057e-11 +ATOM 2 -7.8203277433e-02 -2.5481472231e-11 4.9486444328e-11 initial spin: -2.3859989777023891e+00 2.5195091144400726e-07 -6.3278897422032293e-07 -2.3860011628676729e+00 -2.5064328638721659e-07 6.3040963665638695e-07 +ATOM 1 2.3859961190e+00 7.3950029993e-08 -1.4435218880e-07 +ATOM 2 2.3859938684e+00 -7.3807314331e-08 1.4374367494e-07 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 3 -- 1 RMS =7.4403104153876869e-07 -Step (Outer -- Inner) = 3 -- 2 RMS =1.0080406012230858e+00 -Step (Outer -- Inner) = 3 -- 3 RMS =7.3046210727743158e-02 -Step (Outer -- Inner) = 3 -- 4 RMS =7.2941228688762107e-03 -Step (Outer -- Inner) = 3 -- 5 RMS =1.4826306775606120e-03 -Step (Outer -- Inner) = 3 -- 6 RMS =1.4812919289575140e-03 -Step (Outer -- Inner) = 3 -- 7 RMS =1.4776684038424720e-03 -Step (Outer -- Inner) = 3 -- 8 RMS =1.2488448362672560e-03 -Step (Outer -- Inner) = 3 -- 9 RMS =9.4039163494409757e-04 -Step (Outer -- Inner) = 3 -- 10 RMS =9.4010082410825183e-04 -Step (Outer -- Inner) = 3 -- 11 RMS =9.3942281921068223e-04 -Step (Outer -- Inner) = 3 -- 12 RMS =9.3622983941051236e-04 -Step (Outer -- Inner) = 3 -- 13 RMS =7.3506983300289125e-04 -Step (Outer -- Inner) = 3 -- 14 RMS =4.4411931921254391e-04 -Step (Outer -- Inner) = 3 -- 15 RMS =4.4385761179391981e-04 -Step (Outer -- Inner) = 3 -- 16 RMS =4.4281552624585819e-04 -Step (Outer -- Inner) = 3 -- 17 RMS =4.1641514318065587e-04 -Step (Outer -- Inner) = 3 -- 18 RMS =3.3088438674127885e-04 -Step (Outer -- Inner) = 3 -- 19 RMS =3.2778749223163171e-04 -Step (Outer -- Inner) = 3 -- 20 RMS =2.0342760945514944e-04 -Step (Outer -- Inner) = 3 -- 21 RMS =1.5409421150515193e-04 -Step (Outer -- Inner) = 3 -- 22 RMS =1.5394613381402165e-04 -Step (Outer -- Inner) = 3 -- 23 RMS =1.5302004909675771e-04 -Step (Outer -- Inner) = 3 -- 24 RMS =3.8374066073976554e-05 -Step (Outer -- Inner) = 3 -- 25 RMS =1.4153533514518217e-05 -Step (Outer -- Inner) = 3 -- 26 RMS =1.4148447812330479e-05 -Step (Outer -- Inner) = 3 -- 27 RMS =1.4138676856916289e-05 -Step (Outer -- Inner) = 3 -- 28 RMS =1.4098157700205689e-05 -Step (Outer -- Inner) = 3 -- 29 RMS =1.1698818198928527e-05 -Step (Outer -- Inner) = 3 -- 30 RMS =8.1947603183525090e-06 -Step (Outer -- Inner) = 3 -- 31 RMS =8.1907096227219759e-06 -Step (Outer -- Inner) = 3 -- 32 RMS =8.1770233890758525e-06 -Step (Outer -- Inner) = 3 -- 33 RMS =7.9984477009929100e-06 -Step (Outer -- Inner) = 3 -- 34 RMS =6.5315670762242391e-06 -Step (Outer -- Inner) = 3 -- 35 RMS =4.3132454069457710e-06 -Step (Outer -- Inner) = 3 -- 36 RMS =3.3329888477277728e-06 -Step (Outer -- Inner) = 3 -- 37 RMS =3.3293157937460404e-06 -Step (Outer -- Inner) = 3 -- 38 RMS =3.3025883254396493e-06 -Step (Outer -- Inner) = 3 -- 39 RMS =1.9593075199877343e-06 -Step (Outer -- Inner) = 3 -- 40 RMS =1.4051310374165305e-06 -Step (Outer -- Inner) = 3 -- 41 RMS =1.4043283721326198e-06 -Step (Outer -- Inner) = 3 -- 42 RMS =1.4013063509266888e-06 -Step (Outer -- Inner) = 3 -- 43 RMS =1.3415965799575381e-06 -Step (Outer -- Inner) = 3 -- 44 RMS =1.0881022726850353e-06 -Step (Outer -- Inner) = 3 -- 45 RMS =1.0325007205101861e-06 -Step (Outer -- Inner) = 3 -- 46 RMS =8.2372378494968300e-07 -Step (Outer -- Inner) = 3 -- 47 RMS =8.0328373092428538e-07 -Step (Outer -- Inner) = 3 -- 48 RMS =6.4701155430521942e-07 -Step (Outer -- Inner) = 3 -- 49 RMS =3.7391154055410568e-07 -Step (Outer -- Inner) = 3 -- 50 RMS =2.6426125295109677e-07 -Step (Outer -- Inner) = 3 -- 51 RMS =2.6413123731009014e-07 -Step (Outer -- Inner) = 3 -- 52 RMS =2.6368216915004217e-07 -Step (Outer -- Inner) = 3 -- 53 RMS =2.5799728284299275e-07 -Step (Outer -- Inner) = 3 -- 54 RMS =2.0911119667555620e-07 -Step (Outer -- Inner) = 3 -- 55 RMS =1.4807637528841797e-07 -Step (Outer -- Inner) = 3 -- 56 RMS =1.1951040295712943e-07 -Step (Outer -- Inner) = 3 -- 57 RMS =1.1911075136885297e-07 -Step (Outer -- Inner) = 3 -- 58 RMS =9.6213874614691132e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 3 -- 1 RMS = 2.9639915155e-06 +Step (Outer -- Inner) = 3 -- 2 RMS = 1.0080182742e+00 +Step (Outer -- Inner) = 3 -- 3 RMS = 7.3052745314e-02 +Step (Outer -- Inner) = 3 -- 4 RMS = 6.7556236584e-03 +Step (Outer -- Inner) = 3 -- 5 RMS = 1.4203231470e-03 +Step (Outer -- Inner) = 3 -- 6 RMS = 1.4192050758e-03 +Step (Outer -- Inner) = 3 -- 7 RMS = 1.4167087083e-03 +Step (Outer -- Inner) = 3 -- 8 RMS = 1.3699846508e-03 +Step (Outer -- Inner) = 3 -- 9 RMS = 1.2209048211e-03 +Step (Outer -- Inner) = 3 -- 10 RMS = 1.2080007867e-03 +Step (Outer -- Inner) = 3 -- 11 RMS = 9.8975690833e-04 +Step (Outer -- Inner) = 3 -- 12 RMS = 8.5391390209e-04 +Step (Outer -- Inner) = 3 -- 13 RMS = 6.1595452669e-04 +Step (Outer -- Inner) = 3 -- 14 RMS = 3.3836806606e-04 +Step (Outer -- Inner) = 3 -- 15 RMS = 3.3824674686e-04 +Step (Outer -- Inner) = 3 -- 16 RMS = 3.3793538880e-04 +Step (Outer -- Inner) = 3 -- 17 RMS = 3.3603554391e-04 +Step (Outer -- Inner) = 3 -- 18 RMS = 6.1222304131e-05 +Step (Outer -- Inner) = 3 -- 19 RMS = 2.2024498558e-05 +Step (Outer -- Inner) = 3 -- 20 RMS = 2.2017029635e-05 +Step (Outer -- Inner) = 3 -- 21 RMS = 2.2004316961e-05 +Step (Outer -- Inner) = 3 -- 22 RMS = 2.1961778676e-05 +Step (Outer -- Inner) = 3 -- 23 RMS = 2.1020575694e-05 +Step (Outer -- Inner) = 3 -- 24 RMS = 1.7859045574e-05 +Step (Outer -- Inner) = 3 -- 25 RMS = 1.7644521550e-05 +Step (Outer -- Inner) = 3 -- 26 RMS = 1.3914413205e-05 +Step (Outer -- Inner) = 3 -- 27 RMS = 1.1784118321e-05 +Step (Outer -- Inner) = 3 -- 28 RMS = 9.4516834184e-06 +Step (Outer -- Inner) = 3 -- 29 RMS = 6.0318017396e-06 +Step (Outer -- Inner) = 3 -- 30 RMS = 6.0286563804e-06 +Step (Outer -- Inner) = 3 -- 31 RMS = 6.0176448518e-06 +Step (Outer -- Inner) = 3 -- 32 RMS = 5.8568012755e-06 +Step (Outer -- Inner) = 3 -- 33 RMS = 4.7639791028e-06 +Step (Outer -- Inner) = 3 -- 34 RMS = 1.7397391898e-06 +Step (Outer -- Inner) = 3 -- 35 RMS = 8.4914136797e-07 +Step (Outer -- Inner) = 3 -- 36 RMS = 8.4889394935e-07 +Step (Outer -- Inner) = 3 -- 37 RMS = 8.4840760743e-07 +Step (Outer -- Inner) = 3 -- 38 RMS = 8.4663235925e-07 +Step (Outer -- Inner) = 3 -- 39 RMS = 8.0845348058e-07 +Step (Outer -- Inner) = 3 -- 40 RMS = 6.7169059910e-07 +Step (Outer -- Inner) = 3 -- 41 RMS = 6.5994962322e-07 +Step (Outer -- Inner) = 3 -- 42 RMS = 5.3324696974e-07 +Step (Outer -- Inner) = 3 -- 43 RMS = 4.3048519113e-07 +Step (Outer -- Inner) = 3 -- 44 RMS = 3.6059057445e-07 +Step (Outer -- Inner) = 3 -- 45 RMS = 2.5608441779e-07 +Step (Outer -- Inner) = 3 -- 46 RMS = 2.0556849020e-07 +Step (Outer -- Inner) = 3 -- 47 RMS = 2.0521270555e-07 +Step (Outer -- Inner) = 3 -- 48 RMS = 2.0041687791e-07 +Step (Outer -- Inner) = 3 -- 49 RMS = 1.6421077595e-07 +Step (Outer -- Inner) = 3 -- 50 RMS = 9.8191512515e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3859999753699199e+00 4.8215425043063339e-08 -6.4448225360628676e-08 -2.3859997949403993e+00 -4.7913269969886795e-08 6.4129516241667801e-08 +ATOM 1 2.3859997672e+00 -3.3200579123e-08 -1.9916093153e-08 +ATOM 2 2.3859999743e+00 3.3035756003e-08 1.9795563941e-08 Inner optimization for lambda ends. =============================================================================== - GE4 -6.818643e+03 -2.550473e-01 4.596e-02 1.981e+01 + GE4 -6.818643e+03 -2.551167e-01 4.588e-02 1.060e+01 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --1.1276885998933561e-02 -1.1936326005408059e-10 -4.7999161078301630e-11 --1.1276885925086702e-02 -9.9850074876801472e-11 8.3543838975575841e-12 +ATOM 1 -1.1278289515e-02 8.6633288200e-11 -3.1398670477e-11 +ATOM 2 -1.1278289595e-02 5.2958466435e-11 -4.0988562783e-11 initial spin: -2.3859998335392505e+00 9.7935600012833313e-09 -1.2331197735490976e-08 -2.3859997614169006e+00 -9.7319779549212411e-09 1.2266473268531236e-08 +ATOM 1 2.3859997694e+00 4.0018568662e-08 3.6148267796e-08 +ATOM 2 2.3859996794e+00 -3.9778823075e-08 -3.5968361862e-08 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 4 -- 1 RMS =1.1911075136885297e-07 -Step (Outer -- Inner) = 4 -- 2 RMS =1.6631382731038014e-01 -Step (Outer -- Inner) = 4 -- 3 RMS =2.5507017296811743e-03 -Step (Outer -- Inner) = 4 -- 4 RMS =7.0361798393547110e-04 -Step (Outer -- Inner) = 4 -- 5 RMS =1.9174358117300224e-04 -Step (Outer -- Inner) = 4 -- 6 RMS =1.9163165019130680e-04 -Step (Outer -- Inner) = 4 -- 7 RMS =1.9141157727510928e-04 -Step (Outer -- Inner) = 4 -- 8 RMS =1.8983461483736659e-04 -Step (Outer -- Inner) = 4 -- 9 RMS =1.5878229640071758e-04 -Step (Outer -- Inner) = 4 -- 10 RMS =1.3935777764762549e-04 -Step (Outer -- Inner) = 4 -- 11 RMS =1.3566087321262266e-04 -Step (Outer -- Inner) = 4 -- 12 RMS =1.1532144988097757e-04 -Step (Outer -- Inner) = 4 -- 13 RMS =7.5033268798268079e-05 -Step (Outer -- Inner) = 4 -- 14 RMS =3.4637115481347813e-05 -Step (Outer -- Inner) = 4 -- 15 RMS =3.4620737126476791e-05 -Step (Outer -- Inner) = 4 -- 16 RMS =3.4572852179899665e-05 -Step (Outer -- Inner) = 4 -- 17 RMS =3.4084153254903045e-05 -Step (Outer -- Inner) = 4 -- 18 RMS =2.7921523761437347e-05 -Step (Outer -- Inner) = 4 -- 19 RMS =2.3393220796417385e-05 -Step (Outer -- Inner) = 4 -- 20 RMS =1.7882893057011554e-05 -Step (Outer -- Inner) = 4 -- 21 RMS =1.5019401889844718e-05 -Step (Outer -- Inner) = 4 -- 22 RMS =1.4836740379280448e-05 -Step (Outer -- Inner) = 4 -- 23 RMS =1.1427441571411517e-05 -Step (Outer -- Inner) = 4 -- 24 RMS =9.5995048294490120e-06 -Step (Outer -- Inner) = 4 -- 25 RMS =8.9263663133835847e-06 -Step (Outer -- Inner) = 4 -- 26 RMS =7.0277787960701907e-06 -Step (Outer -- Inner) = 4 -- 27 RMS =6.9895473853361035e-06 -Step (Outer -- Inner) = 4 -- 28 RMS =2.0937774325698580e-06 -Step (Outer -- Inner) = 4 -- 29 RMS =3.6234330198553312e-07 -Step (Outer -- Inner) = 4 -- 30 RMS =3.6156152989705692e-07 -Step (Outer -- Inner) = 4 -- 31 RMS =3.5306745622251165e-07 -Step (Outer -- Inner) = 4 -- 32 RMS =3.2307043914125275e-07 -Step (Outer -- Inner) = 4 -- 33 RMS =3.0607749065135462e-07 -Step (Outer -- Inner) = 4 -- 34 RMS =2.5941210346169693e-07 -Step (Outer -- Inner) = 4 -- 35 RMS =2.5793064858472564e-07 -Step (Outer -- Inner) = 4 -- 36 RMS =1.0437488832503526e-07 -Step (Outer -- Inner) = 4 -- 37 RMS =5.0303776301541711e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 4 -- 1 RMS = 1.6421077595e-07 +Step (Outer -- Inner) = 4 -- 2 RMS = 1.6632140058e-01 +Step (Outer -- Inner) = 4 -- 3 RMS = 2.5509220033e-03 +Step (Outer -- Inner) = 4 -- 4 RMS = 6.7557120512e-04 +Step (Outer -- Inner) = 4 -- 5 RMS = 1.7961101400e-04 +Step (Outer -- Inner) = 4 -- 6 RMS = 1.7950630123e-04 +Step (Outer -- Inner) = 4 -- 7 RMS = 1.7931428813e-04 +Step (Outer -- Inner) = 4 -- 8 RMS = 1.7813747427e-04 +Step (Outer -- Inner) = 4 -- 9 RMS = 1.3519289831e-04 +Step (Outer -- Inner) = 4 -- 10 RMS = 1.1249553746e-04 +Step (Outer -- Inner) = 4 -- 11 RMS = 1.1236111892e-04 +Step (Outer -- Inner) = 4 -- 12 RMS = 1.1128446952e-04 +Step (Outer -- Inner) = 4 -- 13 RMS = 7.8418319740e-05 +Step (Outer -- Inner) = 4 -- 14 RMS = 6.3465760378e-05 +Step (Outer -- Inner) = 4 -- 15 RMS = 6.3293299878e-05 +Step (Outer -- Inner) = 4 -- 16 RMS = 5.7764767718e-05 +Step (Outer -- Inner) = 4 -- 17 RMS = 4.3742252509e-05 +Step (Outer -- Inner) = 4 -- 18 RMS = 4.3587167300e-05 +Step (Outer -- Inner) = 4 -- 19 RMS = 3.5148775201e-05 +Step (Outer -- Inner) = 4 -- 20 RMS = 2.1666411816e-05 +Step (Outer -- Inner) = 4 -- 21 RMS = 2.1648817666e-05 +Step (Outer -- Inner) = 4 -- 22 RMS = 2.1561012572e-05 +Step (Outer -- Inner) = 4 -- 23 RMS = 1.4730105973e-05 +Step (Outer -- Inner) = 4 -- 24 RMS = 7.0110345235e-06 +Step (Outer -- Inner) = 4 -- 25 RMS = 7.0068472746e-06 +Step (Outer -- Inner) = 4 -- 26 RMS = 6.9912723962e-06 +Step (Outer -- Inner) = 4 -- 27 RMS = 6.6217879599e-06 +Step (Outer -- Inner) = 4 -- 28 RMS = 5.4037661280e-06 +Step (Outer -- Inner) = 4 -- 29 RMS = 5.3452812786e-06 +Step (Outer -- Inner) = 4 -- 30 RMS = 3.7516335602e-06 +Step (Outer -- Inner) = 4 -- 31 RMS = 3.0354599478e-06 +Step (Outer -- Inner) = 4 -- 32 RMS = 3.0220360860e-06 +Step (Outer -- Inner) = 4 -- 33 RMS = 1.6498996704e-06 +Step (Outer -- Inner) = 4 -- 34 RMS = 5.6684027506e-07 +Step (Outer -- Inner) = 4 -- 35 RMS = 5.6644579138e-07 +Step (Outer -- Inner) = 4 -- 36 RMS = 5.6495736482e-07 +Step (Outer -- Inner) = 4 -- 37 RMS = 4.9627220919e-07 +Step (Outer -- Inner) = 4 -- 38 RMS = 3.7691260142e-07 +Step (Outer -- Inner) = 4 -- 39 RMS = 3.7663003324e-07 +Step (Outer -- Inner) = 4 -- 40 RMS = 3.7532058187e-07 +Step (Outer -- Inner) = 4 -- 41 RMS = 3.0346496900e-07 +Step (Outer -- Inner) = 4 -- 42 RMS = 1.9039570225e-07 +Step (Outer -- Inner) = 4 -- 43 RMS = 1.9024127434e-07 +Step (Outer -- Inner) = 4 -- 44 RMS = 1.8947304081e-07 +Step (Outer -- Inner) = 4 -- 45 RMS = 1.2479492067e-07 +Step (Outer -- Inner) = 4 -- 46 RMS = 5.6571031441e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3859999135779888e+00 9.2344836777352523e-10 2.7287406348920863e-09 -2.3859999122644346e+00 -9.1791336601777811e-10 -2.7174661798481396e-09 +ATOM 1 2.3859998981e+00 2.0340768380e-09 1.2058324897e-09 +ATOM 2 2.3859999061e+00 -2.0223358513e-09 -1.2008846828e-09 Inner optimization for lambda ends. =============================================================================== - GE5 -6.818751e+03 -1.081825e-01 1.259e-02 1.614e+01 + GE5 -6.818751e+03 -1.081741e-01 1.257e-02 1.012e+01 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -5.3670196607444320e-07 -1.6428441353565906e-11 -5.4692875398145590e-11 -5.3679181191007563e-07 2.1365273050398232e-11 3.3549214847244972e-11 +ATOM 1 -7.9812375993e-08 -2.4316189281e-11 -2.7494760534e-11 +ATOM 2 -7.9944126624e-08 3.8621119410e-11 1.0713747056e-11 initial spin: -2.3859998185106672e+00 -5.5146121451181442e-08 -1.1505917160300352e-07 -2.3859999974386099e+00 5.4838291107810878e-08 1.1459851373295910e-07 +ATOM 1 2.3860000479e+00 -9.3063659128e-08 -5.1577805466e-08 +ATOM 2 2.3859997380e+00 9.2541539359e-08 5.1355494769e-08 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 5 -- 1 RMS =1.0437488832503526e-07 -Step (Outer -- Inner) = 5 -- 2 RMS =6.3770657393457915e-04 -Step (Outer -- Inner) = 5 -- 3 RMS =1.2466423916988632e-05 -Step (Outer -- Inner) = 5 -- 4 RMS =3.3054805198538321e-07 -Step (Outer -- Inner) = 5 -- 5 RMS =3.2451159344786888e-07 -Step (Outer -- Inner) = 5 -- 6 RMS =3.0716481140368996e-07 -Step (Outer -- Inner) = 5 -- 7 RMS =2.7746961732383424e-07 -Step (Outer -- Inner) = 5 -- 8 RMS =2.5178952532009600e-07 -Step (Outer -- Inner) = 5 -- 9 RMS =5.5199337840526022e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 5 -- 1 RMS = 1.2479492067e-07 +Step (Outer -- Inner) = 5 -- 2 RMS = 6.4145149488e-04 +Step (Outer -- Inner) = 5 -- 3 RMS = 1.5816508676e-05 +Step (Outer -- Inner) = 5 -- 4 RMS = 4.1169134506e-07 +Step (Outer -- Inner) = 5 -- 5 RMS = 4.0267074272e-07 +Step (Outer -- Inner) = 5 -- 6 RMS = 3.8398804486e-07 +Step (Outer -- Inner) = 5 -- 7 RMS = 1.8409458260e-07 +Step (Outer -- Inner) = 5 -- 8 RMS = 1.0211504298e-07 +Step (Outer -- Inner) = 5 -- 9 RMS = 1.0209448928e-07 +Step (Outer -- Inner) = 5 -- 10 RMS = 1.0206027094e-07 +Step (Outer -- Inner) = 5 -- 11 RMS = 1.0198239682e-07 +Step (Outer -- Inner) = 5 -- 12 RMS = 1.0162640112e-07 +Step (Outer -- Inner) = 5 -- 13 RMS = 7.7543430120e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3860000239482155e+00 -9.6327908584747396e-09 -8.4210396613201354e-08 -2.3859999416471229e+00 9.5441510298295931e-09 8.3832891595854481e-08 +ATOM 1 2.3859998121e+00 1.2589301131e-08 8.3395640921e-09 +ATOM 2 2.3860000181e+00 -1.2478957510e-08 -8.3136212214e-09 Inner optimization for lambda ends. =============================================================================== - GE6 -6.818761e+03 -9.703441e-03 8.850e-03 1.132e+01 + GE6 -6.818761e+03 -9.696748e-03 8.807e-03 6.135e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -4.4940955552167340e-05 1.5085156700787433e-11 -8.8698324690501918e-12 -4.4940900828434938e-05 2.3957932635865636e-12 -5.9686194951194738e-12 +ATOM 1 4.4596340737e-05 2.1131210311e-11 -1.2477825988e-11 +ATOM 2 4.4596377204e-05 1.3826026469e-11 -1.2647768729e-11 initial spin: -2.3859996401541803e+00 1.8959824477214553e-08 1.1424087377060819e-08 -2.3859995000743091e+00 -1.8808571699782257e-08 -1.1372451698019441e-08 +ATOM 1 2.3859997959e+00 8.5347399211e-09 4.8228237225e-09 +ATOM 2 2.3859998582e+00 -8.4668533627e-09 -4.8082112878e-09 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 6 -- 1 RMS =2.5178952532009600e-07 -Step (Outer -- Inner) = 6 -- 2 RMS =6.6242403515152383e-04 -Step (Outer -- Inner) = 6 -- 3 RMS =2.5842006652101871e-05 -Step (Outer -- Inner) = 6 -- 4 RMS =9.9820574291883689e-07 -Step (Outer -- Inner) = 6 -- 5 RMS =9.7630474036399855e-07 -Step (Outer -- Inner) = 6 -- 6 RMS =9.2935669671083416e-07 -Step (Outer -- Inner) = 6 -- 7 RMS =8.8297229873300341e-07 -Step (Outer -- Inner) = 6 -- 8 RMS =7.7231562454973786e-07 -Step (Outer -- Inner) = 6 -- 9 RMS =7.7041728654709507e-07 -Step (Outer -- Inner) = 6 -- 10 RMS =7.0846170644322405e-07 -Step (Outer -- Inner) = 6 -- 11 RMS =5.5761057752094475e-07 -Step (Outer -- Inner) = 6 -- 12 RMS =5.5612043595025987e-07 -Step (Outer -- Inner) = 6 -- 13 RMS =5.1022775396156545e-07 -Step (Outer -- Inner) = 6 -- 14 RMS =3.8865799962120420e-07 -Step (Outer -- Inner) = 6 -- 15 RMS =3.8712853794757045e-07 -Step (Outer -- Inner) = 6 -- 16 RMS =2.8278506968699006e-07 -Step (Outer -- Inner) = 6 -- 17 RMS =1.4738491444351614e-07 -Step (Outer -- Inner) = 6 -- 18 RMS =1.4728788657389465e-07 -Step (Outer -- Inner) = 6 -- 19 RMS =1.4687246852275077e-07 -Step (Outer -- Inner) = 6 -- 20 RMS =1.3056262523308175e-07 -Step (Outer -- Inner) = 6 -- 21 RMS =9.5959533645442117e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 6 -- 1 RMS = 1.0162640112e-07 +Step (Outer -- Inner) = 6 -- 2 RMS = 6.5278634698e-04 +Step (Outer -- Inner) = 6 -- 3 RMS = 2.7669176818e-05 +Step (Outer -- Inner) = 6 -- 4 RMS = 1.0253971487e-06 +Step (Outer -- Inner) = 6 -- 5 RMS = 9.9448910434e-07 +Step (Outer -- Inner) = 6 -- 6 RMS = 9.4269800022e-07 +Step (Outer -- Inner) = 6 -- 7 RMS = 9.3642114009e-07 +Step (Outer -- Inner) = 6 -- 8 RMS = 7.4629422248e-07 +Step (Outer -- Inner) = 6 -- 9 RMS = 6.3957961988e-07 +Step (Outer -- Inner) = 6 -- 10 RMS = 6.3828517179e-07 +Step (Outer -- Inner) = 6 -- 11 RMS = 6.1285332060e-07 +Step (Outer -- Inner) = 6 -- 12 RMS = 5.0785033860e-07 +Step (Outer -- Inner) = 6 -- 13 RMS = 4.8584026451e-07 +Step (Outer -- Inner) = 6 -- 14 RMS = 3.9499565599e-07 +Step (Outer -- Inner) = 6 -- 15 RMS = 3.7955703302e-07 +Step (Outer -- Inner) = 6 -- 16 RMS = 3.0572578145e-07 +Step (Outer -- Inner) = 6 -- 17 RMS = 2.6608222681e-07 +Step (Outer -- Inner) = 6 -- 18 RMS = 1.8571294510e-07 +Step (Outer -- Inner) = 6 -- 19 RMS = 1.8544294402e-07 +Step (Outer -- Inner) = 6 -- 20 RMS = 1.8283183442e-07 +Step (Outer -- Inner) = 6 -- 21 RMS = 1.3443785470e-07 +Step (Outer -- Inner) = 6 -- 22 RMS = 1.1093556343e-07 +Step (Outer -- Inner) = 6 -- 23 RMS = 1.0345172973e-07 +Step (Outer -- Inner) = 6 -- 24 RMS = 8.0756055805e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3860001808666147e+00 7.3966002605977410e-10 -9.1691258612020069e-10 -2.3860001501129742e+00 -7.3079225225710097e-10 9.1293798063415807e-10 +ATOM 1 2.3860001199e+00 -2.4444940564e-09 -5.7274692726e-10 +ATOM 2 2.3860001573e+00 2.4354599749e-09 5.7094101981e-10 Inner optimization for lambda ends. =============================================================================== - GE7 -6.818770e+03 -8.822363e-03 3.119e-03 1.355e+01 + GE7 -6.818770e+03 -8.810612e-03 3.094e-03 7.459e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --9.8161088789484484e-07 5.2191425018455147e-11 -2.5911588348325564e-12 --9.8130245423708710e-07 5.6549500257945408e-11 -6.4489852442755338e-12 +ATOM 1 -6.5963401396e-07 -1.6540653271e-11 1.4323595270e-11 +ATOM 2 -6.5994863279e-07 -2.5575305290e-11 1.2646603308e-11 initial spin: -2.3860000428355206e+00 -6.4974259907617536e-09 8.1370506347186115e-09 -2.3860003165896111e+00 6.4578643492350668e-09 -8.0993153174660690e-09 +ATOM 1 2.3860002449e+00 1.2366851942e-08 2.8916945869e-09 +ATOM 2 2.3860000625e+00 -1.2340436565e-08 -2.8701596619e-09 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 7 -- 1 RMS =1.3056262523308175e-07 -Step (Outer -- Inner) = 7 -- 2 RMS =1.8348021348927427e-04 -Step (Outer -- Inner) = 7 -- 3 RMS =4.8002643473590396e-05 -Step (Outer -- Inner) = 7 -- 4 RMS =1.2572304740621242e-05 -Step (Outer -- Inner) = 7 -- 5 RMS =1.2564846192206944e-05 -Step (Outer -- Inner) = 7 -- 6 RMS =1.2551057895352521e-05 -Step (Outer -- Inner) = 7 -- 7 RMS =1.2462724806591297e-05 -Step (Outer -- Inner) = 7 -- 8 RMS =9.8395463510491394e-06 -Step (Outer -- Inner) = 7 -- 9 RMS =8.3993421455291805e-06 -Step (Outer -- Inner) = 7 -- 10 RMS =8.3795202994256434e-06 -Step (Outer -- Inner) = 7 -- 11 RMS =7.8407191122342267e-06 -Step (Outer -- Inner) = 7 -- 12 RMS =6.2694457381814736e-06 -Step (Outer -- Inner) = 7 -- 13 RMS =6.2307515408236715e-06 -Step (Outer -- Inner) = 7 -- 14 RMS =1.2127096645203926e-06 -Step (Outer -- Inner) = 7 -- 15 RMS =4.8673855155906855e-07 -Step (Outer -- Inner) = 7 -- 16 RMS =4.8657466349481962e-07 -Step (Outer -- Inner) = 7 -- 17 RMS =4.8627406331448506e-07 -Step (Outer -- Inner) = 7 -- 18 RMS =4.8518026979201215e-07 -Step (Outer -- Inner) = 7 -- 19 RMS =4.5213735083447054e-07 -Step (Outer -- Inner) = 7 -- 20 RMS =3.6795602733130572e-07 -Step (Outer -- Inner) = 7 -- 21 RMS =3.6689183375654267e-07 -Step (Outer -- Inner) = 7 -- 22 RMS =3.2679623073659623e-07 -Step (Outer -- Inner) = 7 -- 23 RMS =2.3858783004882900e-07 -Step (Outer -- Inner) = 7 -- 24 RMS =2.3811105297274728e-07 -Step (Outer -- Inner) = 7 -- 25 RMS =2.3043023536602897e-07 -Step (Outer -- Inner) = 7 -- 26 RMS =1.8547522510637287e-07 -Step (Outer -- Inner) = 7 -- 27 RMS =8.6225328370087533e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 7 -- 1 RMS = 1.0345172973e-07 +Step (Outer -- Inner) = 7 -- 2 RMS = 1.7954219973e-04 +Step (Outer -- Inner) = 7 -- 3 RMS = 5.1577212972e-05 +Step (Outer -- Inner) = 7 -- 4 RMS = 1.4563389193e-05 +Step (Outer -- Inner) = 7 -- 5 RMS = 1.4555462604e-05 +Step (Outer -- Inner) = 7 -- 6 RMS = 1.4540228139e-05 +Step (Outer -- Inner) = 7 -- 7 RMS = 1.4443817403e-05 +Step (Outer -- Inner) = 7 -- 8 RMS = 1.1152877807e-05 +Step (Outer -- Inner) = 7 -- 9 RMS = 9.3698122689e-06 +Step (Outer -- Inner) = 7 -- 10 RMS = 9.3533538571e-06 +Step (Outer -- Inner) = 7 -- 11 RMS = 9.1031235298e-06 +Step (Outer -- Inner) = 7 -- 12 RMS = 7.6063258453e-06 +Step (Outer -- Inner) = 7 -- 13 RMS = 2.8338088945e-06 +Step (Outer -- Inner) = 7 -- 14 RMS = 4.3522020054e-07 +Step (Outer -- Inner) = 7 -- 15 RMS = 4.3408894172e-07 +Step (Outer -- Inner) = 7 -- 16 RMS = 3.8077209652e-07 +Step (Outer -- Inner) = 7 -- 17 RMS = 3.0535346950e-07 +Step (Outer -- Inner) = 7 -- 18 RMS = 3.0523862488e-07 +Step (Outer -- Inner) = 7 -- 19 RMS = 3.0493902915e-07 +Step (Outer -- Inner) = 7 -- 20 RMS = 3.0308462651e-07 +Step (Outer -- Inner) = 7 -- 21 RMS = 8.1105602709e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3859998165441652e+00 -8.1546375440449848e-09 4.8518175305413263e-09 -2.3860001037988141e+00 8.0857184718081346e-09 -4.8155224009380334e-09 +ATOM 1 2.3860000566e+00 7.5572868507e-09 6.0475915243e-10 +ATOM 2 2.3859998099e+00 -7.5697090936e-09 -6.0869264376e-10 Inner optimization for lambda ends. =============================================================================== - GE8 -6.818770e+03 -3.195476e-04 3.608e-03 1.472e+01 + GE8 -6.818770e+03 -2.984864e-04 3.593e-03 7.110e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -1.1744630741821297e-05 -1.1652109990374270e-11 6.6857933743267718e-12 -1.1744468674906189e-05 -1.2600288436754018e-11 8.2569209258291690e-12 +ATOM 1 1.1785131786e-05 2.8502842082e-13 -3.6550388392e-12 +ATOM 2 1.1785456945e-05 1.6680909161e-11 -2.1106306661e-12 initial spin: -2.3859996177136158e+00 2.2942416117144320e-09 -5.8145236409130103e-10 -2.3859997545364084e+00 -2.2715352081540345e-09 5.8205399297196943e-10 +ATOM 1 2.3859993729e+00 -2.3430447994e-08 -2.0271092961e-09 +ATOM 2 2.3859996040e+00 2.3338021071e-08 2.0268788689e-09 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 8 -- 1 RMS =1.8547522510637287e-07 -Step (Outer -- Inner) = 8 -- 2 RMS =8.5797381730783502e-03 -Step (Outer -- Inner) = 8 -- 3 RMS =3.4418832554457642e-04 -Step (Outer -- Inner) = 8 -- 4 RMS =2.4017177199724506e-05 -Step (Outer -- Inner) = 8 -- 5 RMS =2.3814873570916348e-05 -Step (Outer -- Inner) = 8 -- 6 RMS =2.2110930586015920e-05 -Step (Outer -- Inner) = 8 -- 7 RMS =2.0513247736151578e-05 -Step (Outer -- Inner) = 8 -- 8 RMS =1.6889935685449010e-05 -Step (Outer -- Inner) = 8 -- 9 RMS =1.1939983059079861e-05 -Step (Outer -- Inner) = 8 -- 10 RMS =1.1935731543692500e-05 -Step (Outer -- Inner) = 8 -- 11 RMS =1.1925163456320019e-05 -Step (Outer -- Inner) = 8 -- 12 RMS =1.1866940307785372e-05 -Step (Outer -- Inner) = 8 -- 13 RMS =3.6006638268108536e-06 -Step (Outer -- Inner) = 8 -- 14 RMS =2.6428673260892627e-07 -Step (Outer -- Inner) = 8 -- 15 RMS =2.6049900502654397e-07 -Step (Outer -- Inner) = 8 -- 16 RMS =2.4727454179997230e-07 -Step (Outer -- Inner) = 8 -- 17 RMS =4.0005138251611002e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 8 -- 1 RMS = 3.0308462651e-07 +Step (Outer -- Inner) = 8 -- 2 RMS = 8.6098045739e-03 +Step (Outer -- Inner) = 8 -- 3 RMS = 4.2189260479e-04 +Step (Outer -- Inner) = 8 -- 4 RMS = 3.2866931272e-05 +Step (Outer -- Inner) = 8 -- 5 RMS = 3.2673606765e-05 +Step (Outer -- Inner) = 8 -- 6 RMS = 2.5796556766e-05 +Step (Outer -- Inner) = 8 -- 7 RMS = 2.1384662638e-05 +Step (Outer -- Inner) = 8 -- 8 RMS = 2.1376925716e-05 +Step (Outer -- Inner) = 8 -- 9 RMS = 2.1358535868e-05 +Step (Outer -- Inner) = 8 -- 10 RMS = 2.1259514740e-05 +Step (Outer -- Inner) = 8 -- 11 RMS = 5.6755851575e-06 +Step (Outer -- Inner) = 8 -- 12 RMS = 2.9807075568e-07 +Step (Outer -- Inner) = 8 -- 13 RMS = 2.8988018644e-07 +Step (Outer -- Inner) = 8 -- 14 RMS = 2.7439124229e-07 +Step (Outer -- Inner) = 8 -- 15 RMS = 2.7206483068e-07 +Step (Outer -- Inner) = 8 -- 16 RMS = 2.3183089461e-07 +Step (Outer -- Inner) = 8 -- 17 RMS = 2.0551085271e-07 +Step (Outer -- Inner) = 8 -- 18 RMS = 1.9513884869e-07 +Step (Outer -- Inner) = 8 -- 19 RMS = 1.6218272988e-07 +Step (Outer -- Inner) = 8 -- 20 RMS = 1.6068574286e-07 +Step (Outer -- Inner) = 8 -- 21 RMS = 1.0905838713e-07 +Step (Outer -- Inner) = 8 -- 22 RMS = 8.6347889217e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3859999384895105e+00 -3.2395905903757891e-08 1.8980989337960967e-08 -2.3860000549145068e+00 3.2200358696598399e-08 -1.8886168628608715e-08 +ATOM 1 2.3859998654e+00 2.9461296672e-09 -2.6921380112e-10 +ATOM 2 2.3859998369e+00 -2.9027488046e-09 2.3998613396e-10 Inner optimization for lambda ends. =============================================================================== - GE9 -6.818772e+03 -1.283530e-03 7.739e-04 1.289e+01 + GE9 -6.818772e+03 -1.304987e-03 7.456e-04 7.230e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -6.0554684198694045e-04 2.3066594967008576e-11 -8.8773481243542281e-13 -6.0555033454478505e-04 2.6901263956583621e-11 -6.4790989309113420e-12 +ATOM 1 6.0768275755e-04 -1.1857066396e-10 9.0512462839e-11 +ATOM 2 6.0767871742e-04 -1.0276313507e-10 8.9815434145e-11 initial spin: -2.3859995199658646e+00 -4.1189878366495545e-09 2.5624409701456124e-09 -2.3859996306910731e+00 4.0486375066712313e-09 -2.5329133510046497e-09 +ATOM 1 2.3859997421e+00 -2.1944304499e-08 1.8706985252e-09 +ATOM 2 2.3859999378e+00 2.1926050738e-08 -1.8917643305e-09 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 9 -- 1 RMS =2.4727454179997230e-07 -Step (Outer -- Inner) = 9 -- 2 RMS =6.5073077460400754e-04 -Step (Outer -- Inner) = 9 -- 3 RMS =5.5596802272549336e-04 -Step (Outer -- Inner) = 9 -- 4 RMS =4.7133360121800674e-04 -Step (Outer -- Inner) = 9 -- 5 RMS =4.7119714575713181e-04 -Step (Outer -- Inner) = 9 -- 6 RMS =4.7093562544281084e-04 -Step (Outer -- Inner) = 9 -- 7 RMS =4.7003758553962950e-04 -Step (Outer -- Inner) = 9 -- 8 RMS =4.5463486667785078e-04 -Step (Outer -- Inner) = 9 -- 9 RMS =3.7795792162958027e-04 -Step (Outer -- Inner) = 9 -- 10 RMS =3.1309444546266283e-04 -Step (Outer -- Inner) = 9 -- 11 RMS =2.0582237538451176e-04 -Step (Outer -- Inner) = 9 -- 12 RMS =2.0566790929168866e-04 -Step (Outer -- Inner) = 9 -- 13 RMS =2.0495062015439631e-04 -Step (Outer -- Inner) = 9 -- 14 RMS =1.6664593902698764e-04 -Step (Outer -- Inner) = 9 -- 15 RMS =1.0402893677479561e-04 -Step (Outer -- Inner) = 9 -- 16 RMS =1.0393581777281874e-04 -Step (Outer -- Inner) = 9 -- 17 RMS =1.0340976532334025e-04 -Step (Outer -- Inner) = 9 -- 18 RMS =2.6389185139408528e-05 -Step (Outer -- Inner) = 9 -- 19 RMS =6.1482097403098551e-07 -Step (Outer -- Inner) = 9 -- 20 RMS =5.5304472473060273e-07 -Step (Outer -- Inner) = 9 -- 21 RMS =4.8886429401829058e-07 -Step (Outer -- Inner) = 9 -- 22 RMS =4.8863228245495545e-07 -Step (Outer -- Inner) = 9 -- 23 RMS =4.8798400518588702e-07 -Step (Outer -- Inner) = 9 -- 24 RMS =4.8148976110641326e-07 -Step (Outer -- Inner) = 9 -- 25 RMS =3.9834756102892645e-07 -Step (Outer -- Inner) = 9 -- 26 RMS =3.3668460845297761e-07 -Step (Outer -- Inner) = 9 -- 27 RMS =2.5082229271350744e-07 -Step (Outer -- Inner) = 9 -- 28 RMS =2.0830137219630405e-07 -Step (Outer -- Inner) = 9 -- 29 RMS =2.0731069700118133e-07 -Step (Outer -- Inner) = 9 -- 30 RMS =4.9579145932520204e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 9 -- 1 RMS = 1.0905838713e-07 +Step (Outer -- Inner) = 9 -- 2 RMS = 6.1980520717e-04 +Step (Outer -- Inner) = 9 -- 3 RMS = 5.5960642402e-04 +Step (Outer -- Inner) = 9 -- 4 RMS = 4.9953908273e-04 +Step (Outer -- Inner) = 9 -- 5 RMS = 4.9926784101e-04 +Step (Outer -- Inner) = 9 -- 6 RMS = 4.9840162191e-04 +Step (Outer -- Inner) = 9 -- 7 RMS = 4.8414490919e-04 +Step (Outer -- Inner) = 9 -- 8 RMS = 4.1413729338e-04 +Step (Outer -- Inner) = 9 -- 9 RMS = 3.5850280364e-04 +Step (Outer -- Inner) = 9 -- 10 RMS = 2.5497702650e-04 +Step (Outer -- Inner) = 9 -- 11 RMS = 2.5471010565e-04 +Step (Outer -- Inner) = 9 -- 12 RMS = 2.5292407856e-04 +Step (Outer -- Inner) = 9 -- 13 RMS = 9.1770949041e-05 +Step (Outer -- Inner) = 9 -- 14 RMS = 5.0598261845e-05 +Step (Outer -- Inner) = 9 -- 15 RMS = 5.0583394777e-05 +Step (Outer -- Inner) = 9 -- 16 RMS = 5.0552584385e-05 +Step (Outer -- Inner) = 9 -- 17 RMS = 5.0433281933e-05 +Step (Outer -- Inner) = 9 -- 18 RMS = 4.7218695870e-05 +Step (Outer -- Inner) = 9 -- 19 RMS = 3.7689709422e-05 +Step (Outer -- Inner) = 9 -- 20 RMS = 3.7457874627e-05 +Step (Outer -- Inner) = 9 -- 21 RMS = 4.9929763568e-06 +Step (Outer -- Inner) = 9 -- 22 RMS = 1.7201776394e-06 +Step (Outer -- Inner) = 9 -- 23 RMS = 1.7195039729e-06 +Step (Outer -- Inner) = 9 -- 24 RMS = 1.7183471124e-06 +Step (Outer -- Inner) = 9 -- 25 RMS = 1.7141223942e-06 +Step (Outer -- Inner) = 9 -- 26 RMS = 1.5495087126e-06 +Step (Outer -- Inner) = 9 -- 27 RMS = 1.2141891571e-06 +Step (Outer -- Inner) = 9 -- 28 RMS = 1.2126334900e-06 +Step (Outer -- Inner) = 9 -- 29 RMS = 1.1990399689e-06 +Step (Outer -- Inner) = 9 -- 30 RMS = 8.7567651245e-07 +Step (Outer -- Inner) = 9 -- 31 RMS = 7.2097374253e-07 +Step (Outer -- Inner) = 9 -- 32 RMS = 7.1231730654e-07 +Step (Outer -- Inner) = 9 -- 33 RMS = 5.3509893394e-07 +Step (Outer -- Inner) = 9 -- 34 RMS = 4.4537168373e-07 +Step (Outer -- Inner) = 9 -- 35 RMS = 4.2932650629e-07 +Step (Outer -- Inner) = 9 -- 36 RMS = 3.5241132423e-07 +Step (Outer -- Inner) = 9 -- 37 RMS = 3.1304796131e-07 +Step (Outer -- Inner) = 9 -- 38 RMS = 2.2666397723e-07 +Step (Outer -- Inner) = 9 -- 39 RMS = 2.2619616038e-07 +Step (Outer -- Inner) = 9 -- 40 RMS = 2.1836322812e-07 +Step (Outer -- Inner) = 9 -- 41 RMS = 1.7533944713e-07 +Step (Outer -- Inner) = 9 -- 42 RMS = 1.1697816384e-07 +Step (Outer -- Inner) = 9 -- 43 RMS = 5.3454710448e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3859999558518079e+00 -6.9972624596257541e-08 1.7197486642980220e-08 -2.3860000495172056e+00 6.9747668587951241e-08 -1.7055050402576471e-08 +ATOM 1 2.3860000875e+00 1.2079525192e-09 1.7010966280e-10 +ATOM 2 2.3860000974e+00 -1.2010683989e-09 -1.6931871554e-10 Inner optimization for lambda ends. =============================================================================== - GE10 -6.818772e+03 -1.274486e-04 1.162e-03 1.520e+01 + GE10 -6.818772e+03 -1.374696e-04 1.138e-03 9.772e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -5.6044741394318230e-04 -3.8744355997154633e-10 -7.9702552868933504e-11 -5.6046239742638983e-04 -3.4027222337234383e-10 -8.9604527121093841e-11 +ATOM 1 5.6472875829e-04 -1.2266707050e-11 4.7418514671e-11 +ATOM 2 5.6471056788e-04 -8.9344956426e-13 4.5164437557e-11 initial spin: -2.3860003119034543e+00 -6.2636519933092470e-08 1.4115480006678749e-08 -2.3860003903988232e+00 6.2053736898629565e-08 -1.4074733229444094e-08 +ATOM 1 2.3860002763e+00 -1.7999138987e-08 -2.4493701871e-09 +ATOM 2 2.3859999284e+00 1.7833724495e-08 2.4570128134e-09 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 10 -- 1 RMS =2.0731069700118133e-07 -Step (Outer -- Inner) = 10 -- 2 RMS =1.0929842119997391e-03 -Step (Outer -- Inner) = 10 -- 3 RMS =9.8640122896945996e-04 -Step (Outer -- Inner) = 10 -- 4 RMS =8.8016830679850605e-04 -Step (Outer -- Inner) = 10 -- 5 RMS =8.7969323245130752e-04 -Step (Outer -- Inner) = 10 -- 6 RMS =8.7818668694719247e-04 -Step (Outer -- Inner) = 10 -- 7 RMS =8.5409379685375637e-04 -Step (Outer -- Inner) = 10 -- 8 RMS =7.3087307773616261e-04 -Step (Outer -- Inner) = 10 -- 9 RMS =5.9322821184636706e-04 -Step (Outer -- Inner) = 10 -- 10 RMS =3.8313392214069802e-04 -Step (Outer -- Inner) = 10 -- 11 RMS =3.8289198288376971e-04 -Step (Outer -- Inner) = 10 -- 12 RMS =3.8191365449841716e-04 -Step (Outer -- Inner) = 10 -- 13 RMS =3.5472089636320636e-04 -Step (Outer -- Inner) = 10 -- 14 RMS =2.7505612738820440e-04 -Step (Outer -- Inner) = 10 -- 15 RMS =2.7334551298991957e-04 -Step (Outer -- Inner) = 10 -- 16 RMS =2.0964646113250800e-05 -Step (Outer -- Inner) = 10 -- 17 RMS =6.3494554754754289e-06 -Step (Outer -- Inner) = 10 -- 18 RMS =6.3464622688570729e-06 -Step (Outer -- Inner) = 10 -- 19 RMS =6.3412540694308728e-06 -Step (Outer -- Inner) = 10 -- 20 RMS =6.3183238742775406e-06 -Step (Outer -- Inner) = 10 -- 21 RMS =2.4549236663634335e-06 -Step (Outer -- Inner) = 10 -- 22 RMS =5.4625979355950487e-07 -Step (Outer -- Inner) = 10 -- 23 RMS =5.4568991516054416e-07 -Step (Outer -- Inner) = 10 -- 24 RMS =5.4319522740457988e-07 -Step (Outer -- Inner) = 10 -- 25 RMS =3.2417387667916658e-07 -Step (Outer -- Inner) = 10 -- 26 RMS =2.2350338280464940e-07 -Step (Outer -- Inner) = 10 -- 27 RMS =2.2344388829093691e-07 -Step (Outer -- Inner) = 10 -- 28 RMS =2.2332748181044845e-07 -Step (Outer -- Inner) = 10 -- 29 RMS =2.2292833294195909e-07 -Step (Outer -- Inner) = 10 -- 30 RMS =2.1705718782355113e-07 -Step (Outer -- Inner) = 10 -- 31 RMS =1.7851046363675123e-07 -Step (Outer -- Inner) = 10 -- 32 RMS =1.4138545618714022e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 10 -- 1 RMS = 1.1697816384e-07 +Step (Outer -- Inner) = 10 -- 2 RMS = 6.3337067503e-04 +Step (Outer -- Inner) = 10 -- 3 RMS = 5.8488832434e-04 +Step (Outer -- Inner) = 10 -- 4 RMS = 5.3508204183e-04 +Step (Outer -- Inner) = 10 -- 5 RMS = 5.3466345515e-04 +Step (Outer -- Inner) = 10 -- 6 RMS = 5.3277492238e-04 +Step (Outer -- Inner) = 10 -- 7 RMS = 2.9234421735e-04 +Step (Outer -- Inner) = 10 -- 8 RMS = 1.0906937129e-04 +Step (Outer -- Inner) = 10 -- 9 RMS = 1.0901752780e-04 +Step (Outer -- Inner) = 10 -- 10 RMS = 1.0888392384e-04 +Step (Outer -- Inner) = 10 -- 11 RMS = 1.0769030100e-04 +Step (Outer -- Inner) = 10 -- 12 RMS = 8.9235287344e-05 +Step (Outer -- Inner) = 10 -- 13 RMS = 7.7020308255e-05 +Step (Outer -- Inner) = 10 -- 14 RMS = 1.8279249307e-05 +Step (Outer -- Inner) = 10 -- 15 RMS = 6.8963847410e-07 +Step (Outer -- Inner) = 10 -- 16 RMS = 6.6136323109e-07 +Step (Outer -- Inner) = 10 -- 17 RMS = 6.1861101026e-07 +Step (Outer -- Inner) = 10 -- 18 RMS = 6.1700428529e-07 +Step (Outer -- Inner) = 10 -- 19 RMS = 5.1964490004e-07 +Step (Outer -- Inner) = 10 -- 20 RMS = 3.7610017944e-07 +Step (Outer -- Inner) = 10 -- 21 RMS = 3.7594161407e-07 +Step (Outer -- Inner) = 10 -- 22 RMS = 3.7548523625e-07 +Step (Outer -- Inner) = 10 -- 23 RMS = 3.7187732451e-07 +Step (Outer -- Inner) = 10 -- 24 RMS = 2.4285811464e-07 +Step (Outer -- Inner) = 10 -- 25 RMS = 1.8925542931e-07 +Step (Outer -- Inner) = 10 -- 26 RMS = 1.8897475579e-07 +Step (Outer -- Inner) = 10 -- 27 RMS = 1.8605090825e-07 +Step (Outer -- Inner) = 10 -- 28 RMS = 1.4448163437e-07 +Step (Outer -- Inner) = 10 -- 29 RMS = 1.1995195335e-07 +Step (Outer -- Inner) = 10 -- 30 RMS = 3.9775672891e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3860000080458885e+00 -1.7016070598439551e-08 1.0247958223710143e-08 -2.3859999813000932e+00 1.6920578370997368e-08 -1.0202681715248130e-08 +ATOM 1 2.3860000159e+00 2.4090171721e-08 2.9044056785e-09 +ATOM 2 2.3859999102e+00 -2.4009021873e-08 -2.8726171147e-09 Inner optimization for lambda ends. =============================================================================== - GE11 -6.818772e+03 -1.250561e-04 5.561e-04 1.564e+01 + GE11 -6.818772e+03 -2.272269e-05 7.873e-04 8.187e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -6.3614009477575180e-04 5.8617734063329979e-10 -1.7416736941675278e-10 -6.3617987295405275e-04 5.8904286041596409e-10 -1.7010259560655360e-10 +ATOM 1 6.0860882022e-04 4.5491177858e-10 -1.2848544286e-10 +ATOM 2 6.0857373747e-04 4.5809737578e-10 -1.2495960662e-10 initial spin: -2.3859996302531794e+00 3.8103286386050912e-09 -1.7709943039176614e-09 -2.3859997666602979e+00 -3.8697043956614304e-09 1.7765315372921061e-09 +ATOM 1 2.3859997537e+00 -1.6641527043e-08 -2.0504100747e-09 +ATOM 2 2.3859998416e+00 1.6625107633e-08 2.0139031386e-09 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 11 -- 1 RMS =1.7851046363675123e-07 -Step (Outer -- Inner) = 11 -- 2 RMS =2.0575074096231992e-04 -Step (Outer -- Inner) = 11 -- 3 RMS =2.0078132798201945e-04 -Step (Outer -- Inner) = 11 -- 4 RMS =1.9968903412149832e-04 -Step (Outer -- Inner) = 11 -- 5 RMS =1.6219823833808184e-04 -Step (Outer -- Inner) = 11 -- 6 RMS =1.3940953666148967e-04 -Step (Outer -- Inner) = 11 -- 7 RMS =1.3924582387443010e-04 -Step (Outer -- Inner) = 11 -- 8 RMS =1.3789935833609816e-04 -Step (Outer -- Inner) = 11 -- 9 RMS =1.0417118080258702e-04 -Step (Outer -- Inner) = 11 -- 10 RMS =8.7088845123881308e-05 -Step (Outer -- Inner) = 11 -- 11 RMS =8.6351326065875093e-05 -Step (Outer -- Inner) = 11 -- 12 RMS =5.5606930956465077e-05 -Step (Outer -- Inner) = 11 -- 13 RMS =4.2642530389876742e-05 -Step (Outer -- Inner) = 11 -- 14 RMS =4.2596957135311163e-05 -Step (Outer -- Inner) = 11 -- 15 RMS =4.2280279961683232e-05 -Step (Outer -- Inner) = 11 -- 16 RMS =2.0532843855190818e-05 -Step (Outer -- Inner) = 11 -- 17 RMS =1.3328943572876109e-05 -Step (Outer -- Inner) = 11 -- 18 RMS =1.3323995429731708e-05 -Step (Outer -- Inner) = 11 -- 19 RMS =1.3311132336344547e-05 -Step (Outer -- Inner) = 11 -- 20 RMS =1.3231262801672865e-05 -Step (Outer -- Inner) = 11 -- 21 RMS =2.7518444640802327e-06 -Step (Outer -- Inner) = 11 -- 22 RMS =1.1212910663280944e-06 -Step (Outer -- Inner) = 11 -- 23 RMS =1.1209190607087335e-06 -Step (Outer -- Inner) = 11 -- 24 RMS =1.1202371571218672e-06 -Step (Outer -- Inner) = 11 -- 25 RMS =1.1177984714484755e-06 -Step (Outer -- Inner) = 11 -- 26 RMS =1.0511789008087457e-06 -Step (Outer -- Inner) = 11 -- 27 RMS =8.6541288270306693e-07 -Step (Outer -- Inner) = 11 -- 28 RMS =8.6161746987892891e-07 -Step (Outer -- Inner) = 11 -- 29 RMS =4.1135371593047709e-07 -Step (Outer -- Inner) = 11 -- 30 RMS =1.0702520812843774e-07 -Step (Outer -- Inner) = 11 -- 31 RMS =1.0691702769199968e-07 -Step (Outer -- Inner) = 11 -- 32 RMS =1.0634756576101915e-07 -Step (Outer -- Inner) = 11 -- 33 RMS =7.2138435694874897e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 11 -- 1 RMS = 1.1995195335e-07 +Step (Outer -- Inner) = 11 -- 2 RMS = 1.1504506276e-03 +Step (Outer -- Inner) = 11 -- 3 RMS = 1.0823054592e-03 +Step (Outer -- Inner) = 11 -- 4 RMS = 1.0055863594e-03 +Step (Outer -- Inner) = 11 -- 5 RMS = 1.0040080532e-03 +Step (Outer -- Inner) = 11 -- 6 RMS = 9.8161302338e-04 +Step (Outer -- Inner) = 11 -- 7 RMS = 8.6251719078e-04 +Step (Outer -- Inner) = 11 -- 8 RMS = 5.8956928393e-04 +Step (Outer -- Inner) = 11 -- 9 RMS = 3.0136683363e-04 +Step (Outer -- Inner) = 11 -- 10 RMS = 3.0124765758e-04 +Step (Outer -- Inner) = 11 -- 11 RMS = 3.0093689283e-04 +Step (Outer -- Inner) = 11 -- 12 RMS = 2.9880936299e-04 +Step (Outer -- Inner) = 11 -- 13 RMS = 1.6459217726e-04 +Step (Outer -- Inner) = 11 -- 14 RMS = 1.1396481224e-04 +Step (Outer -- Inner) = 11 -- 15 RMS = 1.1391641770e-04 +Step (Outer -- Inner) = 11 -- 16 RMS = 1.1377631096e-04 +Step (Outer -- Inner) = 11 -- 17 RMS = 1.1261427816e-04 +Step (Outer -- Inner) = 11 -- 18 RMS = 7.8544116131e-05 +Step (Outer -- Inner) = 11 -- 19 RMS = 6.3251230404e-05 +Step (Outer -- Inner) = 11 -- 20 RMS = 6.3003555404e-05 +Step (Outer -- Inner) = 11 -- 21 RMS = 4.1406795592e-05 +Step (Outer -- Inner) = 11 -- 22 RMS = 1.8779822698e-05 +Step (Outer -- Inner) = 11 -- 23 RMS = 1.8770462514e-05 +Step (Outer -- Inner) = 11 -- 24 RMS = 1.8741893499e-05 +Step (Outer -- Inner) = 11 -- 25 RMS = 1.8406421697e-05 +Step (Outer -- Inner) = 11 -- 26 RMS = 1.5265388659e-05 +Step (Outer -- Inner) = 11 -- 27 RMS = 1.1756345330e-05 +Step (Outer -- Inner) = 11 -- 28 RMS = 9.9046024095e-06 +Step (Outer -- Inner) = 11 -- 29 RMS = 9.6430054607e-06 +Step (Outer -- Inner) = 11 -- 30 RMS = 8.0008619481e-06 +Step (Outer -- Inner) = 11 -- 31 RMS = 1.3393258465e-06 +Step (Outer -- Inner) = 11 -- 32 RMS = 4.2776521590e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3859998259584398e+00 1.0862119634743703e-08 -5.5679883900985507e-09 -2.3859999747516838e+00 -1.0775217753341010e-08 5.5396562663534541e-09 +ATOM 1 2.3860000737e+00 -1.2805943144e-09 -7.2600361534e-11 +ATOM 2 2.3860000745e+00 1.2716290524e-09 7.1797526398e-11 Inner optimization for lambda ends. =============================================================================== - GE12 -6.818772e+03 -4.762904e-06 4.239e-04 1.559e+01 + GE12 -6.818772e+03 -1.267175e-04 1.329e-04 8.441e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -6.5020659900150678e-04 -1.5059996071468300e-09 1.3640550117666784e-10 -6.5020559492305196e-04 -1.5048941213586217e-09 1.7264252205314070e-10 +ATOM 1 6.8826297998e-04 -1.3760760198e-11 -1.5854020959e-10 +ATOM 2 6.8826494537e-04 5.9773021486e-10 -1.5435561073e-10 initial spin: -2.3859998518145833e+00 7.7525428235852542e-10 -6.9594255137177582e-10 -2.3859997857624093e+00 -7.7336585817849034e-10 6.9422413378636042e-10 +ATOM 1 2.3859979052e+00 -8.8959316739e-07 -5.8757692567e-09 +ATOM 2 2.3860021907e+00 8.8559711407e-07 5.7119626771e-09 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 12 -- 1 RMS =1.0634756576101915e-07 -Step (Outer -- Inner) = 12 -- 2 RMS =5.6749623756830023e-04 -Step (Outer -- Inner) = 12 -- 3 RMS =1.6877482428754307e-04 -Step (Outer -- Inner) = 12 -- 4 RMS =4.9390138085210760e-05 -Step (Outer -- Inner) = 12 -- 5 RMS =4.9364856049289408e-05 -Step (Outer -- Inner) = 12 -- 6 RMS =4.9317854221866679e-05 -Step (Outer -- Inner) = 12 -- 7 RMS =4.9059218233097133e-05 -Step (Outer -- Inner) = 12 -- 8 RMS =2.9201944881354576e-05 -Step (Outer -- Inner) = 12 -- 9 RMS =2.0518042636875837e-05 -Step (Outer -- Inner) = 12 -- 10 RMS =2.0511593430527964e-05 -Step (Outer -- Inner) = 12 -- 11 RMS =2.0496849960621936e-05 -Step (Outer -- Inner) = 12 -- 12 RMS =2.0429595120854032e-05 -Step (Outer -- Inner) = 12 -- 13 RMS =1.6690325379379762e-05 -Step (Outer -- Inner) = 12 -- 14 RMS =1.0712598256224274e-05 -Step (Outer -- Inner) = 12 -- 15 RMS =1.0705025701602271e-05 -Step (Outer -- Inner) = 12 -- 16 RMS =1.0671733384061235e-05 -Step (Outer -- Inner) = 12 -- 17 RMS =9.3252845674514880e-06 -Step (Outer -- Inner) = 12 -- 18 RMS =6.5303302655195954e-06 -Step (Outer -- Inner) = 12 -- 19 RMS =6.5190250705614815e-06 -Step (Outer -- Inner) = 12 -- 20 RMS =6.3759156391209664e-06 -Step (Outer -- Inner) = 12 -- 21 RMS =5.0638466153725784e-06 -Step (Outer -- Inner) = 12 -- 22 RMS =3.5984435583711130e-06 -Step (Outer -- Inner) = 12 -- 23 RMS =2.9350695313295295e-06 -Step (Outer -- Inner) = 12 -- 24 RMS =2.9169138697808405e-06 -Step (Outer -- Inner) = 12 -- 25 RMS =6.0375129961154147e-07 -Step (Outer -- Inner) = 12 -- 26 RMS =2.4869561907238732e-07 -Step (Outer -- Inner) = 12 -- 27 RMS =2.4861702727438015e-07 -Step (Outer -- Inner) = 12 -- 28 RMS =2.4848670961026241e-07 -Step (Outer -- Inner) = 12 -- 29 RMS =2.4808650487744102e-07 -Step (Outer -- Inner) = 12 -- 30 RMS =2.4266785721536644e-07 -Step (Outer -- Inner) = 12 -- 31 RMS =2.0612337653748548e-07 -Step (Outer -- Inner) = 12 -- 32 RMS =6.6778823158426778e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 12 -- 1 RMS = 1.3393258465e-06 +Step (Outer -- Inner) = 12 -- 2 RMS = 1.5032266536e-04 +Step (Outer -- Inner) = 12 -- 3 RMS = 1.2135333366e-04 +Step (Outer -- Inner) = 12 -- 4 RMS = 9.7252771526e-05 +Step (Outer -- Inner) = 12 -- 5 RMS = 9.7231216429e-05 +Step (Outer -- Inner) = 12 -- 6 RMS = 9.7195953316e-05 +Step (Outer -- Inner) = 12 -- 7 RMS = 9.7109429827e-05 +Step (Outer -- Inner) = 12 -- 8 RMS = 9.6626563394e-05 +Step (Outer -- Inner) = 12 -- 9 RMS = 1.6930167249e-05 +Step (Outer -- Inner) = 12 -- 10 RMS = 7.9707634950e-07 +Step (Outer -- Inner) = 12 -- 11 RMS = 7.8838692406e-07 +Step (Outer -- Inner) = 12 -- 12 RMS = 7.4019902555e-07 +Step (Outer -- Inner) = 12 -- 13 RMS = 6.8702203968e-07 +Step (Outer -- Inner) = 12 -- 14 RMS = 4.1658887286e-07 +Step (Outer -- Inner) = 12 -- 15 RMS = 2.9338815712e-07 +Step (Outer -- Inner) = 12 -- 16 RMS = 2.9331074363e-07 +Step (Outer -- Inner) = 12 -- 17 RMS = 2.9316000500e-07 +Step (Outer -- Inner) = 12 -- 18 RMS = 2.9265351460e-07 +Step (Outer -- Inner) = 12 -- 19 RMS = 2.8596691942e-07 +Step (Outer -- Inner) = 12 -- 20 RMS = 2.3215755851e-07 +Step (Outer -- Inner) = 12 -- 21 RMS = 1.4613031075e-07 +Step (Outer -- Inner) = 12 -- 22 RMS = 1.1080117409e-07 +Step (Outer -- Inner) = 12 -- 23 RMS = 1.1069099322e-07 +Step (Outer -- Inner) = 12 -- 24 RMS = 1.0998411721e-07 +Step (Outer -- Inner) = 12 -- 25 RMS = 3.0690680914e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3859998459853791e+00 2.8298225232296432e-08 -1.1788436258306988e-08 -2.3860000341884522e+00 -2.8099833109402722e-08 1.1736957823736356e-08 +ATOM 1 2.3860000658e+00 2.3937233590e-08 -4.6371790979e-10 +ATOM 2 2.3859999867e+00 -2.3811695810e-08 4.5859389282e-10 Inner optimization for lambda ends. =============================================================================== - GE13 -6.818772e+03 -2.844434e-05 7.324e-05 1.549e+01 + GE13 -6.818772e+03 -2.550551e-06 4.363e-05 7.583e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -6.8950169135835763e-04 -2.3688474127035670e-09 -3.4774714753945763e-10 -6.8950247608478817e-04 -2.3611974379586496e-09 -3.5344495415085999e-10 +ATOM 1 6.9868406200e-04 2.4508535660e-10 -1.2696357856e-10 +ATOM 2 6.9868395794e-04 2.5591727357e-10 -1.2684750730e-10 initial spin: -2.3859997278719134e+00 -9.5124846899967345e-09 2.9532276067665713e-09 -2.3859995749480780e+00 9.5215430709875821e-09 -2.8943666594100356e-09 +ATOM 1 2.3860001431e+00 -1.5943725873e-08 2.0737787215e-11 +ATOM 2 2.3860002271e+00 1.5860391148e-08 -1.3958462401e-11 target spin: -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2.3860000000000001e+00 0.0000000000000000e+00 0.0000000000000000e+00 -Step (Outer -- Inner) = 13 -- 1 RMS =2.0612337653748548e-07 -Step (Outer -- Inner) = 13 -- 2 RMS =1.5962766258035221e-04 -Step (Outer -- Inner) = 13 -- 3 RMS =6.8492721832111520e-05 -Step (Outer -- Inner) = 13 -- 4 RMS =2.9289708586569022e-05 -Step (Outer -- Inner) = 13 -- 5 RMS =2.9282029334255120e-05 -Step (Outer -- Inner) = 13 -- 6 RMS =2.9271241159184492e-05 -Step (Outer -- Inner) = 13 -- 7 RMS =2.9247682995959024e-05 -Step (Outer -- Inner) = 13 -- 8 RMS =2.9131363427382849e-05 -Step (Outer -- Inner) = 13 -- 9 RMS =1.3141904396093700e-05 -Step (Outer -- Inner) = 13 -- 10 RMS =3.3300772289207863e-06 -Step (Outer -- Inner) = 13 -- 11 RMS =3.3269931828558596e-06 -Step (Outer -- Inner) = 13 -- 12 RMS =3.3133934812588286e-06 -Step (Outer -- Inner) = 13 -- 13 RMS =9.3427080320638441e-07 -Step (Outer -- Inner) = 13 -- 14 RMS =3.8830882458641312e-07 -Step (Outer -- Inner) = 13 -- 15 RMS =3.8818956854830434e-07 -Step (Outer -- Inner) = 13 -- 16 RMS =3.8798647773044188e-07 -Step (Outer -- Inner) = 13 -- 17 RMS =3.8736305609592375e-07 -Step (Outer -- Inner) = 13 -- 18 RMS =3.7853389450089080e-07 -Step (Outer -- Inner) = 13 -- 19 RMS =3.2394954813606916e-07 -Step (Outer -- Inner) = 13 -- 20 RMS =5.1841244163857252e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 2.3860000000e+00 0.0000000000e+00 0.0000000000e+00 +Step (Outer -- Inner) = 13 -- 1 RMS = 1.0998411721e-07 +Step (Outer -- Inner) = 13 -- 2 RMS = 3.2971539649e-05 +Step (Outer -- Inner) = 13 -- 3 RMS = 8.7335487659e-06 +Step (Outer -- Inner) = 13 -- 4 RMS = 2.2723279417e-06 +Step (Outer -- Inner) = 13 -- 5 RMS = 2.2708856584e-06 +Step (Outer -- Inner) = 13 -- 6 RMS = 2.2678760917e-06 +Step (Outer -- Inner) = 13 -- 7 RMS = 2.2395793803e-06 +Step (Outer -- Inner) = 13 -- 8 RMS = 1.9795780364e-06 +Step (Outer -- Inner) = 13 -- 9 RMS = 1.6345262120e-06 +Step (Outer -- Inner) = 13 -- 10 RMS = 1.4256662338e-06 +Step (Outer -- Inner) = 13 -- 11 RMS = 1.3622131887e-06 +Step (Outer -- Inner) = 13 -- 12 RMS = 1.1306225342e-06 +Step (Outer -- Inner) = 13 -- 13 RMS = 1.1080234683e-06 +Step (Outer -- Inner) = 13 -- 14 RMS = 9.0363398682e-07 +Step (Outer -- Inner) = 13 -- 15 RMS = 6.4972427889e-07 +Step (Outer -- Inner) = 13 -- 16 RMS = 5.3211262787e-07 +Step (Outer -- Inner) = 13 -- 17 RMS = 5.2964710357e-07 +Step (Outer -- Inner) = 13 -- 18 RMS = 2.0564344883e-07 +Step (Outer -- Inner) = 13 -- 19 RMS = 3.4317713695e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -2.3859999150683047e+00 -1.2545655277568572e-08 1.4839009401479696e-08 -2.3860000903334719e+00 1.2472850164485517e-08 -1.4778257626079155e-08 +ATOM 1 2.3859999421e+00 -4.4731710358e-10 -2.7924748704e-11 +ATOM 2 2.3859999391e+00 6.5214557460e-10 -8.2265850584e-11 Inner optimization for lambda ends. =============================================================================== - GE14 -6.818772e+03 -1.227892e-06 5.826e-06 1.346e+01 -Total Magnetism on atom: 0 (2.3859993392113101e+00, 5.1942779152838709e-09, -6.8880420153674246e-09) -Total Magnetism on atom: 1 (2.3859995608306797e+00, -5.1936912776393676e-09, 6.8610127973752130e-09) + GE14 -6.818772e+03 -1.101283e-07 7.187e-06 6.885e+00 +Total Magnetism on atom: 0 (2.3859995824116140e+00, 1.9673367030670525e-08, -1.1896212657916807e-09) +Total Magnetism on atom: 1 (2.3860002803510341e+00, -1.9210368384834967e-08, 1.0540576315571542e-09) TIME STATISTICS ------------------------------------------------------------------------------------ CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) ------------------------------------------------------------------------------------ - total 205.58 9 22.84 100.00 -Driver reading 0.01 1 0.01 0.01 -Input Init 0.01 1 0.01 0.00 + total 111.61 9 12.40 100.00 +Driver reading 0.04 1 0.04 0.04 +Input Init 0.03 1 0.03 0.03 Input_Conv Convert 0.00 1 0.00 0.00 -Driver driver_line 205.57 1 205.57 99.99 +Driver driver_line 111.56 1 111.56 99.96 UnitCell check_tau 0.00 1 0.00 0.00 -PW_Basis setuptransform 0.21 1 0.21 0.10 +PW_Basis setuptransform 0.00 1 0.00 0.00 PW_Basis distributeg 0.00 1 0.00 0.00 mymath heapsort 0.00 3 0.00 0.00 -PW_Basis_K setuptransform 0.05 1 0.05 0.02 +PW_Basis_K setuptransform 0.00 1 0.00 0.00 PW_Basis_K distributeg 0.00 1 0.00 0.00 PW_Basis setup_struc_factor 0.00 1 0.00 0.00 -ORB_control read_orb_first 0.25 1 0.25 0.12 -LCAO_Orbitals Read_Orbitals 0.25 1 0.25 0.12 +ORB_control read_orb_first 0.09 1 0.09 0.08 +LCAO_Orbitals Read_Orbitals 0.09 1 0.09 0.08 NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 -Sphbes Spherical_Bessel 0.04 10284 0.00 0.02 -ppcell_vl init_vloc 0.01 1 0.01 0.00 -Ions opt_ions 204.78 1 204.78 99.61 -ESolver_KS_LCAO Run 204.78 1 204.78 99.61 -ESolver_KS_LCAO beforescf 0.14 1 0.14 0.07 -ESolver_KS_LCAO beforesolver 0.11 1 0.11 0.05 -ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.02 +Sphbes Spherical_Bessel 0.04 10252 0.00 0.03 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 111.18 1 111.18 99.62 +ESolver_KS_LCAO Run 111.18 1 111.18 99.62 +ESolver_KS_LCAO beforescf 0.12 1 0.12 0.10 +ESolver_KS_LCAO beforesolver 0.10 1 0.10 0.09 +ESolver_KS_LCAO set_matrix_grid 0.04 1 0.04 0.03 atom_arrange search 0.00 1 0.00 0.00 -Grid_Technique init 0.03 1 0.03 0.01 -Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Grid_Technique init 0.03 1 0.03 0.03 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.01 Record_adj for_2d 0.00 1 0.00 0.00 Grid_Driver Find_atom 0.00 48 0.00 0.00 LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 @@ -701,55 +714,58 @@ OverlapNew initialize_SR 0.00 1 0.00 0. EkineticNew initialize_HR 0.00 1 0.00 0.00 NonlocalNew initialize_HR 0.00 1 0.00 0.00 Charge set_rho_core 0.01 1 0.01 0.00 -PW_Basis recip2real 0.03 186 0.00 0.02 +PW_Basis recip2real 0.02 186 0.00 0.02 PW_Basis gathers_scatterp 0.01 186 0.00 0.01 -Charge atomic_rho 0.01 1 0.01 0.00 +Charge atomic_rho 0.01 1 0.01 0.01 Potential init_pot 0.01 1 0.01 0.01 -Potential update_from_charge 0.18 15 0.01 0.09 +Potential update_from_charge 0.10 15 0.01 0.09 Potential cal_fixed_v 0.00 1 0.00 0.00 PotLocal cal_fixed_v 0.00 1 0.00 0.00 -Potential cal_v_eff 0.18 15 0.01 0.09 +Potential cal_v_eff 0.10 15 0.01 0.09 H_Hartree_pw v_hartree 0.01 15 0.00 0.00 -PW_Basis real2recip 0.03 165 0.00 0.01 -PW_Basis gatherp_scatters 0.01 165 0.00 0.00 -PotXC cal_v_eff 0.17 15 0.01 0.08 -XC_Functional v_xc 0.17 15 0.01 0.08 +PW_Basis real2recip 0.02 165 0.00 0.02 +PW_Basis gatherp_scatters 0.01 165 0.00 0.01 +PotXC cal_v_eff 0.09 15 0.01 0.08 +XC_Functional v_xc 0.09 15 0.01 0.08 +Potential interpolate_vrs 0.00 15 0.00 0.00 H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 -HSolverLCAO solve 193.62 722 0.27 94.18 -HamiltLCAO updateHk 96.40 5776 0.02 46.89 -OperatorLCAO init 81.67 23104 0.00 39.73 -Veff contributeHR 79.54 14 5.68 38.69 -Gint_interface cal_gint 133.86 70 1.91 65.11 -Gint_interface cal_gint_vlocal 75.40 56 1.35 36.67 -Gint_Tools cal_psir_ylm 7.21 20160 0.00 3.51 -Gint_k transfer_pvpR 4.15 14 0.30 2.02 -OverlapNew calculate_SR 0.30 1 0.30 0.15 -OverlapNew contributeHk 6.63 5776 0.00 3.22 -EkineticNew contributeHR 0.28 14 0.02 0.14 -EkineticNew calculate_HR 0.28 1 0.28 0.14 -NonlocalNew contributeHR 1.78 14 0.13 0.87 -NonlocalNew calculate_HR 1.75 1 1.75 0.85 -OperatorScLambda contributeHk 1.16 5776 0.00 0.57 -SpinConstrain cal_h_lambda 1.12 5776 0.00 0.54 -OperatorLCAO contributeHk 6.60 5776 0.00 3.21 -HSolverLCAO hamiltSolvePsiK 34.21 5776 0.01 16.64 -DiagoElpa elpa_solve 31.33 5776 0.01 15.24 -ElecStateLCAO psiToRho 61.94 14 4.42 30.13 -elecstate cal_dm 0.85 722 0.00 0.41 -psiMulPsiMpi pdgemm 0.82 5776 0.00 0.40 -DensityMatrix cal_DMR 0.12 14 0.01 0.06 - Local_Orbital_wfc wfc_2d_to_grid 0.99 5784 0.00 0.48 -Gint transfer_DMR 1.02 14 0.07 0.50 -Gint_interface cal_gint_rho 58.47 14 4.18 28.44 -HamiltLCAO updateSk 6.65 5904 0.00 3.24 +HSolverLCAO solve 104.65 746 0.14 93.76 +HamiltLCAO updateHk 45.35 5968 0.01 40.63 +OperatorLCAO init 37.80 23872 0.00 33.87 +Veff contributeHR 36.84 14 2.63 33.01 +Gint_interface cal_gint 60.95 70 0.87 54.61 +Gint_interface cal_gint_vlocal 34.47 56 0.62 30.88 +Gint_Tools cal_psir_ylm 3.20 10080 0.00 2.86 +Gint_k transfer_pvpR 2.37 14 0.17 2.13 +OverlapNew calculate_SR 0.13 1 0.13 0.11 +OverlapNew contributeHk 3.56 5968 0.00 3.19 +EkineticNew contributeHR 0.13 14 0.01 0.12 +EkineticNew calculate_HR 0.13 1 0.13 0.12 +NonlocalNew contributeHR 0.79 14 0.06 0.71 +NonlocalNew calculate_HR 0.78 1 0.78 0.70 +OperatorScLambda contributeHk 0.55 5968 0.00 0.49 +SpinConstrain cal_h_lambda 0.52 5968 0.00 0.47 +OperatorLCAO contributeHk 3.28 5968 0.00 2.94 +HSolverLCAO hamiltSolvePsiK 29.88 5968 0.01 26.77 +DiagoElpa elpa_solve 27.72 5968 0.00 24.84 +ElecStateLCAO psiToRho 27.80 14 1.99 24.91 +elecstate cal_dm 0.63 746 0.00 0.57 +psiMulPsiMpi pdgemm 0.61 5968 0.00 0.55 +DensityMatrix cal_DMR 0.06 14 0.00 0.06 + Local_Orbital_wfc wfc_2d_to_grid 1.55 5976 0.00 1.39 +Gint transfer_DMR 0.79 14 0.06 0.71 +Gint_interface cal_gint_rho 26.48 14 1.89 23.73 +HamiltLCAO updateSk 3.56 6096 0.00 3.19 Charge_Mixing get_drho 0.00 14 0.00 0.00 -Charge mix_rho 0.02 13 0.00 0.01 -Charge Pulay_mixing 0.01 13 0.00 0.00 -SpinConstrain cal_mw_from_lambda 133.00 708 0.19 64.70 -ModuleIO write_istate_info 0.00 1 0.00 0.00 +Charge mix_rho 0.01 13 0.00 0.01 +Charge Pulay_mixing 0.00 13 0.00 0.00 +SpinConstrain cal_mw_from_lambda 78.31 732 0.11 70.16 +ModuleIO write_istate_info 0.01 1 0.01 0.01 ------------------------------------------------------------------------------------ - START Time : Mon Oct 30 06:50:35 2023 - FINISH Time : Mon Oct 30 06:54:01 2023 - TOTAL Time : 206 + ---------------------------------------------------------- + + START Time : Thu Nov 16 17:36:58 2023 + FINISH Time : Thu Nov 16 17:38:49 2023 + TOTAL Time : 111 SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/noncollinear/deltaspin_constrain_value/reference/mulliken.txt.ref b/examples/noncollinear/deltaspin_constrain_value/reference/mulliken.txt similarity index 90% rename from examples/noncollinear/deltaspin_constrain_value/reference/mulliken.txt.ref rename to examples/noncollinear/deltaspin_constrain_value/reference/mulliken.txt index e188bc0123..994269d058 100644 --- a/examples/noncollinear/deltaspin_constrain_value/reference/mulliken.txt.ref +++ b/examples/noncollinear/deltaspin_constrain_value/reference/mulliken.txt @@ -3,24 +3,24 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 0.7199 0 0 -0.05251 - sum over m 0.7199 0 0 -0.05251 +s 0 0.7199 0 0 -0.0525 + sum over m 0.7199 0 0 -0.0525 s 1 1.575 0 0 -0.04221 sum over m 1.575 0 0 -0.04221 -s 2 0.0006239 0 0 0.02879 - sum over m 0.0006239 0 0 0.02879 -s 3 0.00463 0 0 0.0001824 - sum over m 0.00463 0 0 0.0001824 - sum over m+zeta 2.3 0 0 -0.06575 -pz 0 1.988 0 0 -0.00201 +s 2 0.0006251 0 0 0.02879 + sum over m 0.0006251 0 0 0.02879 +s 3 0.00463 0 0 0.0001823 + sum over m 0.00463 0 0 0.0001823 + sum over m+zeta 2.3 0 0 -0.06573 +pz 0 1.988 0 0 -0.002009 px 0 1.988 0 0 -0.00201 py 0 1.988 0 0 -0.00201 - sum over m 5.965 0 0 -0.006029 -pz 1 0.3067 0 0 0.03976 -px 1 0.3066 0 0 0.03971 -py 1 0.3066 0 0 0.03971 + sum over m 5.965 0 0 -0.006028 +pz 1 0.3067 0 0 0.03978 +px 1 0.3066 0 0 0.03972 +py 1 0.3066 0 0 0.03972 sum over m 0.9199 0 0 0.1192 - sum over m+zeta 6.885 0 0 0.1131 + sum over m+zeta 6.885 0 0 0.1132 dz^2 0 1.236 0 0 0.564 dxz 0 1.385 0 0 0.2951 dyz 0 1.385 0 0 0.2951 @@ -28,44 +28,44 @@ dx^2-y^2 0 1.236 dxy 0 1.385 0 0 0.2946 sum over m 6.626 0 0 2.013 dz^2 1 0.0452 0 0 0.01297 -dxz 1 0.0148 0 0 0.00361 -dyz 1 0.0148 0 0 0.00361 +dxz 1 0.0148 0 0 0.003609 +dyz 1 0.0148 0 0 0.003609 dx^2-y^2 1 0.04518 0 0 0.01296 dxy 1 0.01479 0 0 0.003633 sum over m 0.1348 0 0 0.03678 sum over m+zeta 6.761 0 0 2.05 -fz^3 0 0.005594 0 0 0.0005497 -fxz^2 0 0.00907 0 0 0.0001207 -fyz^2 0 0.00907 0 0 0.0001207 -fzx^2-zy^2 0 0.01116 0 0 -0.0001343 +fz^3 0 0.005594 0 0 0.0005499 +fxz^2 0 0.00907 0 0 0.000121 +fyz^2 0 0.00907 0 0 0.000121 +fzx^2-zy^2 0 0.01116 0 0 -0.0001337 fxyz 0 0.004002 0 0 0.001799 -fx^3-3*xy^2 0 0.007679 0 0 0.0002924 -f3yx^2-y^3 0 0.007679 0 0 0.0002924 - sum over m 0.05425 0 0 0.003041 - sum over m+zeta 0.05425 0 0 0.003041 +fx^3-3*xy^2 0 0.007679 0 0 0.0002927 +f3yx^2-y^3 0 0.007679 0 0 0.0002927 + sum over m 0.05425 0 0 0.003043 + sum over m+zeta 0.05425 0 0 0.003043 Total Charge on atom: Fe 16 Total Magnetism on atom: Fe (0, 0, 2.1) 1 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 0.7199 0 0 -0.05251 - sum over m 0.7199 0 0 -0.05251 +s 0 0.7199 0 0 -0.0525 + sum over m 0.7199 0 0 -0.0525 s 1 1.575 0 0 -0.04221 sum over m 1.575 0 0 -0.04221 -s 2 0.0006239 0 0 0.02879 - sum over m 0.0006239 0 0 0.02879 -s 3 0.00463 0 0 0.0001824 - sum over m 0.00463 0 0 0.0001824 - sum over m+zeta 2.3 0 0 -0.06575 -pz 0 1.988 0 0 -0.00201 +s 2 0.000625 0 0 0.02879 + sum over m 0.000625 0 0 0.02879 +s 3 0.00463 0 0 0.0001822 + sum over m 0.00463 0 0 0.0001822 + sum over m+zeta 2.3 0 0 -0.06574 +pz 0 1.988 0 0 -0.002009 px 0 1.988 0 0 -0.00201 py 0 1.988 0 0 -0.00201 - sum over m 5.965 0 0 -0.006029 -pz 1 0.3067 0 0 0.03976 -px 1 0.3066 0 0 0.03971 -py 1 0.3066 0 0 0.03971 + sum over m 5.965 0 0 -0.006028 +pz 1 0.3067 0 0 0.03978 +px 1 0.3066 0 0 0.03972 +py 1 0.3066 0 0 0.03972 sum over m 0.9199 0 0 0.1192 - sum over m+zeta 6.885 0 0 0.1131 + sum over m+zeta 6.885 0 0 0.1132 dz^2 0 1.236 0 0 0.564 dxz 0 1.385 0 0 0.2951 dyz 0 1.385 0 0 0.2951 @@ -73,21 +73,21 @@ dx^2-y^2 0 1.236 dxy 0 1.385 0 0 0.2946 sum over m 6.626 0 0 2.013 dz^2 1 0.0452 0 0 0.01297 -dxz 1 0.0148 0 0 0.00361 -dyz 1 0.0148 0 0 0.00361 +dxz 1 0.0148 0 0 0.003609 +dyz 1 0.0148 0 0 0.003609 dx^2-y^2 1 0.04518 0 0 0.01296 dxy 1 0.01479 0 0 0.003633 sum over m 0.1348 0 0 0.03678 sum over m+zeta 6.761 0 0 2.05 -fz^3 0 0.005594 0 0 0.0005497 -fxz^2 0 0.00907 0 0 0.0001207 -fyz^2 0 0.00907 0 0 0.0001207 -fzx^2-zy^2 0 0.01116 0 0 -0.0001343 +fz^3 0 0.005594 0 0 0.0005499 +fxz^2 0 0.00907 0 0 0.000121 +fyz^2 0 0.00907 0 0 0.000121 +fzx^2-zy^2 0 0.01116 0 0 -0.0001337 fxyz 0 0.004002 0 0 0.001799 -fx^3-3*xy^2 0 0.007679 0 0 0.0002924 -f3yx^2-y^3 0 0.007679 0 0 0.0002924 - sum over m 0.05425 0 0 0.003041 - sum over m+zeta 0.05425 0 0 0.003041 +fx^3-3*xy^2 0 0.007679 0 0 0.0002927 +f3yx^2-y^3 0 0.007679 0 0 0.0002927 + sum over m 0.05425 0 0 0.003043 + sum over m+zeta 0.05425 0 0 0.003043 Total Charge on atom: Fe 16 Total Magnetism on atom: Fe (0, 0, 2.1) diff --git a/examples/noncollinear/deltaspin_constrain_value/reference/running_scf.log.ref b/examples/noncollinear/deltaspin_constrain_value/reference/running_scf.log.ref index 411595895a..16d8d7db56 100644 --- a/examples/noncollinear/deltaspin_constrain_value/reference/running_scf.log.ref +++ b/examples/noncollinear/deltaspin_constrain_value/reference/running_scf.log.ref @@ -1,5 +1,5 @@ - ABACUS v3.4.1 + ABACUS v3.4.2 Atomic-orbital Based Ab-initio Computation at UStc @@ -7,9 +7,9 @@ Documentation: https://abacus.deepmodeling.com/ Repository: https://github.com/abacusmodeling/abacus-develop https://github.com/deepmodeling/abacus-develop - Commit: unknown + Commit: 7461b0f47 (Thu Nov 16 16:48:37 2023 +0800) - Start Time is Mon Oct 30 05:56:09 2023 + Start Time is Thu Nov 16 17:32:07 2023 ------------------------------------------------------------------------------------ @@ -19,12 +19,14 @@ pseudo_dir = orbital_dir = DRANK = 1 - DSIZE = 8 + DSIZE = 16 DCOLOR = 1 GRANK = 1 GSIZE = 1 The esolver type has been set to : ksdft_lcao + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + @@ -152,8 +154,8 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 fft grid for charge/potential = [ 36, 36, 36 ] fft grid division = [ 3, 3, 3 ] big fft grid for charge/potential = [ 12, 12, 12 ] - nbxx = 288 - nrxx = 7776 + nbxx = 144 + nrxx = 3888 SETUP PLANE WAVES FOR CHARGE/POTENTIAL number of plane waves = 20719 @@ -161,17 +163,25 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 PARALLEL PW FOR CHARGE/POTENTIAL PROC COLUMNS(POT) PW - 1 114 2590 - 2 114 2590 - 3 114 2590 - 4 116 2590 - 5 116 2590 - 6 115 2589 - 7 114 2590 - 8 114 2590 + 1 56 1296 + 2 56 1296 + 3 56 1296 + 4 57 1295 + 5 57 1295 + 6 57 1295 + 7 57 1295 + 8 59 1295 + 9 59 1295 + 10 58 1294 + 11 58 1294 + 12 58 1294 + 13 58 1294 + 14 57 1295 + 15 57 1295 + 16 57 1295 --------------- sum ------------------- - 8 917 20719 - number of |g| = 234 + 16 917 20719 + number of |g| = 202 max |g| = 36.1378 min |g| = 0.124613 @@ -179,7 +189,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 electron number of element Fe = 16 total electron number of element Fe = 32 AUTOSET number of electrons: = 32 - DONE : SETUP UNITCELL Time : 0.279736 (SEC) + DONE : SETUP UNITCELL Time : 0.122853 (SEC) @@ -246,7 +256,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 6 0.5 0 0.5 0.125 7 0 0.5 0.5 0.125 8 0.5 0.5 0.5 0.125 - DONE : INIT K-POINTS Time : 0.296275 (SEC) + DONE : INIT K-POINTS Time : 0.137195 (SEC) @@ -275,17 +285,25 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 PARALLEL PW FOR WAVE FUNCTIONS PROC COLUMNS(POT) PW - 1 35 431 - 2 34 428 - 3 34 428 - 4 34 428 - 5 35 429 - 6 35 429 - 7 35 429 - 8 35 429 + 1 17 215 + 2 17 215 + 3 17 215 + 4 17 215 + 5 18 216 + 6 18 216 + 7 18 216 + 8 18 216 + 9 17 213 + 10 17 213 + 11 17 213 + 12 17 213 + 13 17 213 + 14 17 213 + 15 18 216 + 16 17 213 --------------- sum ------------------- - 8 277 3431 - DONE : INIT PLANEWAVE Time : 0.343574 (SEC) + 16 277 3431 + DONE : INIT PLANEWAVE Time : 0.140896 (SEC) occupied bands = 32 NLOCAL = 108 @@ -293,7 +311,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 NBANDS = 52 READING ORBITAL FILE NAMES FOR LCAO - orbital file: ../../../tests/PP_ORB/Fe_gga_10au_100Ry_4s2p2d1f.orb + orbital file: Fe_gga_10au_100Ry_4s2p2d1f.orb @@ -338,7 +356,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 nb2d = 2 global2local_row dimension = 108 global2local_col dimension = 108 - nloc = 1512 + nloc = 784 ------------------------------------------- SELF-CONSISTENT @@ -376,7 +394,7 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 UnitCellTotal = 125 Atom number in sub-FFT-grid = 2 Local orbitals number in sub-FFT-grid = 108 - ParaV.nnr = 315252 + ParaV.nnr = 163464 nnrg = 599238 Warning_Memory_Consuming allocated: Gint::hRGintCd 36.6 MB @@ -391,650 +409,663 @@ taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000 Warning_Memory_Consuming allocated: LOC::DM_R 18.3 MB init_chg = atomic - DONE : INIT SCF Time : 0.907123 (SEC) + DONE : INIT SCF Time : 0.510412 (SEC) LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- -total magnetism (Bohr mag/cell) -3.85501e-14 -1.70414e-13 7.13218 +total magnetism (Bohr mag/cell) 9.0462e-16 1.04504e-14 7.13218 absolute magnetism (Bohr mag/cell) = 7.13219 - Density error is 0.105181736839 + Density error is 0.105481323325 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.0692875313 -6817.3974032258 +E_KohnSham -501.0692877094 -6817.3974056496 E_Harris -501.0542805672 -6817.1932230041 E_Fermi 1.4448216457 19.6578069759 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- -total magnetism (Bohr mag/cell) -1.03159e-10 -1.37526e-11 4.2 +total magnetism (Bohr mag/cell) 1.98946e-10 1.82855e-11 4.2 absolute magnetism (Bohr mag/cell) = 4.53165 - Density error is 0.190852110392 + Density error is 0.191247741066 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -500.8697888376 -6814.6830842488 -E_Harris -502.7400459756 -6840.1292380501 -E_Fermi 1.4173556265 19.2841126122 +E_KohnSham -500.8697889643 -6814.6830859721 +E_Harris -502.7400464079 -6840.1292439315 +E_Fermi 1.4173557318 19.2841140459 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- -total magnetism (Bohr mag/cell) -1.71373e-10 -2.35459e-11 4.2 +total magnetism (Bohr mag/cell) 1.26186e-10 1.09749e-11 4.2 absolute magnetism (Bohr mag/cell) = 4.52133 - Density error is 0.222455564938 + Density error is 0.222926982029 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1368613638 -6818.3167923841 -E_Harris -502.9105178466 -6842.4486268450 -E_Fermi 1.4286304276 19.4375141514 +E_KohnSham -501.1368646443 -6818.3168370178 +E_Harris -502.9105311603 -6842.4488079868 +E_Fermi 1.4286303780 19.4375134761 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- -total magnetism (Bohr mag/cell) 4.23262e-09 2.56578e-09 4.2 - absolute magnetism (Bohr mag/cell) = 4.44051 +total magnetism (Bohr mag/cell) 4.48928e-10 4.67061e-11 4.2 + absolute magnetism (Bohr mag/cell) = 4.44052 - Density error is 0.0544065057394 + Density error is 0.0544512051586 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1593322592 -6818.6225246008 -E_Harris -503.4241573533 -6849.4370508530 -E_Fermi 1.3715365623 18.6607122632 +E_KohnSham -501.1593344812 -6818.6225548327 +E_Harris -503.4241300465 -6849.4366793248 +E_Fermi 1.3715372426 18.6607215192 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- -total magnetism (Bohr mag/cell) -3.47587e-10 -2.05853e-10 4.2 +total magnetism (Bohr mag/cell) -8.21705e-10 -6.77687e-11 4.2 absolute magnetism (Bohr mag/cell) = 4.37438 - Density error is 0.0135134130333 + Density error is 0.0135627651159 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1680128285 -6818.7406298044 -E_Harris -498.3245769815 -6780.0537003885 -E_Fermi 1.3975769252 19.0150095762 +E_KohnSham -501.1680155885 -6818.7406673560 +E_Harris -498.3245741026 -6780.0536612180 +E_Fermi 1.3975770916 19.0150118405 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- -total magnetism (Bohr mag/cell) 1.70851e-10 1.16812e-10 4.2 - absolute magnetism (Bohr mag/cell) = 4.37055 +total magnetism (Bohr mag/cell) -1.70684e-09 -1.19301e-10 4.2 + absolute magnetism (Bohr mag/cell) = 4.37056 - Density error is 0.00982795938264 + Density error is 0.00985130181367 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1688028788 -6818.7513789899 -E_Harris -501.6589559817 -6825.4202540819 -E_Fermi 1.3921581120 18.9412828398 +E_KohnSham -501.1688057194 -6818.7514176389 +E_Harris -501.6589977120 -6825.4208218524 +E_Fermi 1.3921610900 18.9413233579 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- -total magnetism (Bohr mag/cell) 1.49996e-10 7.939e-12 4.2 - absolute magnetism (Bohr mag/cell) = 4.26892 +total magnetism (Bohr mag/cell) 1.09266e-09 2.78044e-11 4.2 + absolute magnetism (Bohr mag/cell) = 4.26898 - Density error is 0.00435204805199 + Density error is 0.00437212302988 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1696346183 -6818.7626953866 -E_Harris -501.0163629272 -6816.6773270460 -E_Fermi 1.3937695567 18.9632076696 +E_KohnSham -501.1696365260 -6818.7627213420 +E_Harris -501.0167158564 -6816.6821288941 +E_Fermi 1.3937713296 18.9632317920 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- -total magnetism (Bohr mag/cell) 2.02019e-10 6.83424e-11 4.2 - absolute magnetism (Bohr mag/cell) = 4.26884 +total magnetism (Bohr mag/cell) 6.00249e-11 2.01773e-11 4.2 + absolute magnetism (Bohr mag/cell) = 4.26889 - Density error is 0.00409236243121 + Density error is 0.00412221496653 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1697153911 -6818.7637943577 -E_Harris -501.2692320987 -6820.1177886274 -E_Fermi 1.3918059434 18.9364913403 +E_KohnSham -501.1697181574 -6818.7638319944 +E_Harris -501.2691887584 -6820.1171989512 +E_Fermi 1.3918025946 18.9364457782 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- -total magnetism (Bohr mag/cell) 5.75892e-11 6.32566e-11 4.2 - absolute magnetism (Bohr mag/cell) = 4.23548 +total magnetism (Bohr mag/cell) 6.52657e-11 3.69215e-11 4.2 + absolute magnetism (Bohr mag/cell) = 4.23564 - Density error is 0.00107592435542 + Density error is 0.00109254756616 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1698463490 -6818.7655761311 -E_Harris -501.0393882542 -6816.9906026917 -E_Fermi 1.3924690605 18.9455135109 +E_KohnSham -501.1698483187 -6818.7656029301 +E_Harris -501.0387648047 -6816.9821202262 +E_Fermi 1.3924696152 18.9455210584 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- -total magnetism (Bohr mag/cell) 6.025e-11 2.24516e-12 4.2 - absolute magnetism (Bohr mag/cell) = 4.23659 +total magnetism (Bohr mag/cell) 7.82549e-11 4.37016e-11 4.2 + absolute magnetism (Bohr mag/cell) = 4.23667 - Density error is 0.00118272631418 + Density error is 0.00121608942457 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1698419226 -6818.7655159072 -E_Harris -501.1642405442 -6818.6893052439 -E_Fermi 1.3924198776 18.9448443438 +E_KohnSham -501.1698578941 -6818.7657332098 +E_Harris -501.1640711862 -6818.6870010105 +E_Fermi 1.3924241861 18.9449029637 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- -total magnetism (Bohr mag/cell) 1.24635e-09 3.60428e-10 4.2 - absolute magnetism (Bohr mag/cell) = 4.23778 +total magnetism (Bohr mag/cell) -1.8851e-08 -9.61353e-09 4.2 + absolute magnetism (Bohr mag/cell) = 4.22652 - Density error is 0.00125360446146 + Density error is 0.000511781461773 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1698380643 -6818.7654634116 -E_Harris -501.1564227484 -6818.5829386748 -E_Fermi 1.3924268814 18.9449396360 +E_KohnSham -501.1698767409 -6818.7659896340 +E_Harris -501.1581112051 -6818.6059113074 +E_Fermi 1.3923651625 18.9440999065 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- -total magnetism (Bohr mag/cell) 8.082e-11 2.7843e-11 4.2 - absolute magnetism (Bohr mag/cell) = 4.22285 +total magnetism (Bohr mag/cell) 1.3424e-09 6.02984e-10 4.2 + absolute magnetism (Bohr mag/cell) = 4.22386 - Density error is 0.000255285763941 + Density error is 0.000309534074471 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1698766417 -6818.7659882838 -E_Harris -501.1573600092 -6818.5956907628 -E_Fermi 1.3923190550 18.9434725815 +E_KohnSham -501.1698763486 -6818.7659842964 +E_Harris -501.1596758380 -6818.6271992291 +E_Fermi 1.3923402806 18.9437613706 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- -total magnetism (Bohr mag/cell) 6.89501e-11 1.40225e-11 4.2 - absolute magnetism (Bohr mag/cell) = 4.22237 +total magnetism (Bohr mag/cell) -7.77947e-11 -7.55773e-11 4.2 + absolute magnetism (Bohr mag/cell) = 4.22042 - Density error is 0.00015547938204 + Density error is 0.000125873466757 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1698762486 -6818.7659829354 -E_Harris -501.1605985884 -6818.6397538932 -E_Fermi 1.3924040453 18.9446289339 +E_KohnSham -501.1698783161 -6818.7660110660 +E_Harris -501.1599388676 -6818.6307779316 +E_Fermi 1.3923230515 18.9435269578 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 14-------------------------------- -total magnetism (Bohr mag/cell) 2.4093e-10 1.98298e-11 4.2 - absolute magnetism (Bohr mag/cell) = 4.22067 +total magnetism (Bohr mag/cell) 3.73916e-10 1.79778e-10 4.2 + absolute magnetism (Bohr mag/cell) = 4.22201 - Density error is 3.36062283225e-05 + Density error is 0.000115403158053 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1698769383 -6818.7659923196 -E_Harris -501.1714098401 -6818.7868485193 -E_Fermi 1.3923627258 18.9440667533 +E_KohnSham -501.1698789650 -6818.7660198945 +E_Harris -501.1626818992 -6818.6680987912 +E_Fermi 1.3923781223 18.9442762345 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 15-------------------------------- -total magnetism (Bohr mag/cell) -3.39762e-13 4.03364e-12 4.2 - absolute magnetism (Bohr mag/cell) = 4.2208 +total magnetism (Bohr mag/cell) -1.74349e-10 -2.96451e-11 4.2 + absolute magnetism (Bohr mag/cell) = 4.22175 - Density error is 2.08174405692e-05 + Density error is 6.88495523891e-05 ------------------------------------------------------ Energy Rydberg eV ------------------------------------------------------ -E_KohnSham -501.1698769442 -6818.7659924001 -E_Harris -501.1683644757 -6818.7454142101 -E_Fermi 1.3923717791 18.9441899300 +E_KohnSham -501.1698788947 -6818.7660189379 +E_Harris -501.1688186330 -6818.7515933369 +E_Fermi 1.3923887175 18.9444203891 ------------------------------------------------------ LCAO ALGORITHM --------------- ION= 1 ELEC= 16-------------------------------- -total magnetism (Bohr mag/cell) 1.33611e-11 1.3946e-11 4.2 - absolute magnetism (Bohr mag/cell) = 4.22108 +total magnetism (Bohr mag/cell) 2.01391e-11 -9.83889e-13 4.2 + absolute magnetism (Bohr mag/cell) = 4.22102 - Density error is 1.70952178086e-06 + Density error is 1.12392117703e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -501.1698790215 -6818.7660206630 +E_Harris -501.1705507779 -6818.7751603783 +E_Fermi 1.3923759724 18.9442469833 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 17-------------------------------- +total magnetism (Bohr mag/cell) 1.30397e-10 2.18712e-12 4.2 + absolute magnetism (Bohr mag/cell) = 4.22104 + + Density error is 9.21016298315e-06 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- -E_KohnSham -501.1698769837 -6818.7659929375 -E_KS(sigma->0) -501.1063604748 -6817.9018064998 -E_Harris -501.1695562419 -6818.7616290214 -E_band -30.6240767415 -416.6619396741 -E_one_elec -204.4979499597 -2782.3373487712 -E_Hartree 122.6093037584 1668.1851589277 -E_xc -71.0782405147 -967.0690748139 +E_KohnSham -501.1698790235 -6818.7660206897 +E_KS(sigma->0) -501.1063651792 -6817.9018705055 +E_Harris -501.1697728526 -6818.7645761608 +E_band -30.6241678581 -416.6631793781 +E_one_elec -204.4979723438 -2782.3376533221 +E_Hartree 122.6093064460 1668.1851954933 +E_xc -71.0782317638 -967.0689557519 E_Ewald -348.0669522816 -4735.6938365232 -E_entropy(-TS) -0.1270330177 -1.7283728754 +E_entropy(-TS) -0.1270276886 -1.7283003684 E_descf 0.0000000000 0.0000000000 E_exx 0.0000000000 0.0000000000 -E_Fermi 1.3923765646 18.9442550401 +E_Fermi 1.3923763055 18.9442515154 ---------------------------------------------------------- charge density convergence is achieved - final etot is -6818.7659929 eV - EFERMI = 18.94425504 eV + final etot is -6818.7660207 eV + EFERMI = 18.944251515 eV STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 4 - 1/8 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (322 pws) + 1/8 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (156 pws) 1 -69.2212 0.125000 2 -69.0828 0.125000 - 3 -67.0479 0.125000 - 4 -66.9011 0.125000 - 5 -36.0615 0.125000 + 3 -67.0480 0.125000 + 4 -66.9012 0.125000 + 5 -36.0614 0.125000 6 -35.7783 0.125000 - 7 -35.6368 0.125000 - 8 -35.3463 0.125000 + 7 -35.6369 0.125000 + 8 -35.3464 0.125000 9 -34.8789 0.125000 10 -34.5702 0.125000 11 -33.3722 0.125000 12 -33.0524 0.125000 - 13 -32.9488 0.125000 - 14 -32.6213 0.125000 - 15 -32.6186 0.125000 - 16 -32.2853 0.125000 - 17 10.0187 0.125000 - 18 10.2643 0.125000 - 19 13.7749 0.125000 - 20 13.7750 0.125000 + 13 -32.9490 0.125000 + 14 -32.6215 0.125000 + 15 -32.6187 0.125000 + 16 -32.2854 0.125000 + 17 10.0186 0.125000 + 18 10.2644 0.125000 + 19 13.7748 0.125000 + 20 13.7749 0.125000 21 15.5727 0.125000 22 15.5732 0.125000 - 23 16.3952 0.124990 + 23 16.3953 0.124990 24 16.4222 0.124989 25 16.4532 0.124986 - 26 17.6439 0.121657 - 27 17.6543 0.121535 - 28 18.2098 0.107784 - 29 18.2269 0.107076 - 30 18.2595 0.105670 - 31 18.8675 0.0681722 - 32 18.9019 0.0656325 - 33 18.9365 0.0630760 - 34 20.3103 0.00265708 - 35 20.3113 0.00264765 - 36 20.9189 0.000210437 - 37 20.9546 0.000177135 - 38 20.9896 0.000149255 - 39 28.2872 0.00000 - 40 28.3609 0.00000 - 41 28.5014 0.00000 - 42 28.7449 0.00000 - 43 28.8207 0.00000 - 44 28.8796 0.00000 + 26 17.6432 0.121664 + 27 17.6542 0.121537 + 28 18.2104 0.107761 + 29 18.2268 0.107079 + 30 18.2597 0.105665 + 31 18.8674 0.0681767 + 32 18.9020 0.0656282 + 33 18.9364 0.0630778 + 34 20.3101 0.00265897 + 35 20.3112 0.00264852 + 36 20.9188 0.000210502 + 37 20.9545 0.000177225 + 38 20.9895 0.000149316 + 39 28.2871 0.00000 + 40 28.3608 0.00000 + 41 28.5013 0.00000 + 42 28.7450 0.00000 + 43 28.8208 0.00000 + 44 28.8797 0.00000 45 34.4110 0.00000 46 34.4112 0.00000 - 47 35.6459 0.00000 + 47 35.6458 0.00000 48 35.6461 0.00000 49 39.6997 0.00000 50 40.6175 0.00000 - 51 47.2335 0.00000 - 52 47.2336 0.00000 + 51 47.2334 0.00000 + 52 47.2335 0.00000 - 2/8 kpoint (Cartesian) = 0.17650 0.0000 0.0000 (323 pws) + 2/8 kpoint (Cartesian) = 0.17650 0.0000 0.0000 (159 pws) 1 -69.1466 0.125000 2 -69.1466 0.125000 - 3 -66.9687 0.125000 - 4 -66.9687 0.125000 + 3 -66.9688 0.125000 + 4 -66.9688 0.125000 5 -35.9491 0.125000 6 -35.9491 0.125000 - 7 -35.4916 0.125000 - 8 -35.4916 0.125000 + 7 -35.4917 0.125000 + 8 -35.4917 0.125000 9 -34.7558 0.125000 10 -34.7558 0.125000 - 11 -33.2436 0.125000 - 12 -33.2436 0.125000 - 13 -32.7824 0.125000 - 14 -32.7824 0.125000 - 15 -32.4858 0.125000 - 16 -32.4858 0.125000 - 17 13.8659 0.125000 - 18 13.8659 0.125000 + 11 -33.2437 0.125000 + 12 -33.2437 0.125000 + 13 -32.7826 0.125000 + 14 -32.7826 0.125000 + 15 -32.4859 0.125000 + 16 -32.4859 0.125000 + 17 13.8658 0.125000 + 18 13.8658 0.125000 19 14.4904 0.125000 20 14.4904 0.125000 - 21 15.6726 0.125000 - 22 15.6726 0.125000 - 23 16.8574 0.124879 - 24 16.8574 0.124879 + 21 15.6725 0.125000 + 22 15.6725 0.125000 + 23 16.8575 0.124879 + 24 16.8575 0.124879 25 16.8596 0.124877 26 16.8596 0.124877 - 27 17.6170 0.121954 - 28 17.6170 0.121954 - 29 17.8500 0.118489 - 30 17.8500 0.118489 - 31 18.5980 0.0870562 - 32 18.5980 0.0870562 - 33 18.6073 0.0864479 - 34 18.6073 0.0864479 - 35 18.9159 0.0645990 - 36 18.9159 0.0645990 - 37 19.5496 0.0230455 - 38 19.5496 0.0230455 - 39 21.2114 4.75798e-05 - 40 21.2114 4.75798e-05 + 27 17.6178 0.121945 + 28 17.6178 0.121945 + 29 17.8491 0.118506 + 30 17.8491 0.118506 + 31 18.5975 0.0870884 + 32 18.5975 0.0870883 + 33 18.6072 0.0864522 + 34 18.6072 0.0864522 + 35 18.9163 0.0645655 + 36 18.9163 0.0645655 + 37 19.5496 0.0230468 + 38 19.5496 0.0230468 + 39 21.2113 4.76047e-05 + 40 21.2113 4.76045e-05 41 35.8545 0.00000 42 35.8545 0.00000 - 43 35.8546 0.00000 - 44 35.8546 0.00000 - 45 36.3246 0.00000 - 46 36.3246 0.00000 - 47 36.5942 0.00000 - 48 36.5942 0.00000 + 43 35.8545 0.00000 + 44 35.8545 0.00000 + 45 36.3245 0.00000 + 46 36.3245 0.00000 + 47 36.5943 0.00000 + 48 36.5943 0.00000 49 36.5955 0.00000 50 36.5955 0.00000 51 37.2042 0.00000 52 37.2042 0.00000 - 3/8 kpoint (Cartesian) = 0.0000 0.17650 0.0000 (319 pws) + 3/8 kpoint (Cartesian) = 0.0000 0.17650 0.0000 (151 pws) 1 -69.1466 0.125000 2 -69.1466 0.125000 - 3 -66.9687 0.125000 - 4 -66.9687 0.125000 + 3 -66.9688 0.125000 + 4 -66.9688 0.125000 5 -35.9491 0.125000 6 -35.9491 0.125000 - 7 -35.4916 0.125000 - 8 -35.4916 0.125000 + 7 -35.4917 0.125000 + 8 -35.4917 0.125000 9 -34.7558 0.125000 10 -34.7558 0.125000 - 11 -33.2436 0.125000 - 12 -33.2436 0.125000 - 13 -32.7824 0.125000 - 14 -32.7824 0.125000 - 15 -32.4858 0.125000 - 16 -32.4858 0.125000 - 17 13.8659 0.125000 - 18 13.8659 0.125000 + 11 -33.2437 0.125000 + 12 -33.2437 0.125000 + 13 -32.7826 0.125000 + 14 -32.7826 0.125000 + 15 -32.4859 0.125000 + 16 -32.4859 0.125000 + 17 13.8658 0.125000 + 18 13.8658 0.125000 19 14.4904 0.125000 20 14.4904 0.125000 - 21 15.6726 0.125000 - 22 15.6726 0.125000 - 23 16.8574 0.124879 - 24 16.8574 0.124879 + 21 15.6725 0.125000 + 22 15.6725 0.125000 + 23 16.8575 0.124879 + 24 16.8575 0.124879 25 16.8596 0.124877 26 16.8596 0.124877 - 27 17.6170 0.121954 - 28 17.6170 0.121954 - 29 17.8500 0.118489 - 30 17.8500 0.118489 - 31 18.5980 0.0870562 - 32 18.5980 0.0870562 - 33 18.6073 0.0864479 - 34 18.6073 0.0864479 - 35 18.9159 0.0645990 - 36 18.9159 0.0645990 - 37 19.5496 0.0230455 - 38 19.5496 0.0230455 - 39 21.2114 4.75798e-05 - 40 21.2114 4.75798e-05 + 27 17.6178 0.121945 + 28 17.6178 0.121945 + 29 17.8491 0.118506 + 30 17.8491 0.118506 + 31 18.5975 0.0870884 + 32 18.5975 0.0870883 + 33 18.6072 0.0864522 + 34 18.6072 0.0864522 + 35 18.9163 0.0645655 + 36 18.9163 0.0645655 + 37 19.5496 0.0230468 + 38 19.5496 0.0230468 + 39 21.2113 4.76047e-05 + 40 21.2113 4.76045e-05 41 35.8545 0.00000 42 35.8545 0.00000 - 43 35.8546 0.00000 - 44 35.8546 0.00000 - 45 36.3246 0.00000 - 46 36.3246 0.00000 - 47 36.5942 0.00000 - 48 36.5942 0.00000 + 43 35.8545 0.00000 + 44 35.8545 0.00000 + 45 36.3245 0.00000 + 46 36.3245 0.00000 + 47 36.5943 0.00000 + 48 36.5943 0.00000 49 36.5955 0.00000 50 36.5955 0.00000 51 37.2042 0.00000 52 37.2042 0.00000 - 4/8 kpoint (Cartesian) = 0.17650 0.17650 0.0000 (321 pws) + 4/8 kpoint (Cartesian) = 0.17650 0.17650 0.0000 (157 pws) 1 -69.1413 0.125000 2 -69.1413 0.125000 - 3 -66.9625 0.125000 - 4 -66.9625 0.125000 + 3 -66.9627 0.125000 + 4 -66.9627 0.125000 5 -36.0047 0.125000 6 -36.0047 0.125000 - 7 -35.4901 0.125000 - 8 -35.4901 0.125000 + 7 -35.4902 0.125000 + 8 -35.4902 0.125000 9 -34.7536 0.125000 10 -34.7536 0.125000 - 11 -33.3234 0.125000 - 12 -33.3234 0.125000 - 13 -32.7764 0.125000 - 14 -32.7764 0.125000 - 15 -32.4607 0.125000 - 16 -32.4607 0.125000 - 17 13.6828 0.125000 - 18 13.6828 0.125000 + 11 -33.3235 0.125000 + 12 -33.3235 0.125000 + 13 -32.7765 0.125000 + 14 -32.7765 0.125000 + 15 -32.4608 0.125000 + 16 -32.4608 0.125000 + 17 13.6827 0.125000 + 18 13.6827 0.125000 19 14.9359 0.125000 20 14.9359 0.125000 21 15.3080 0.125000 22 15.3080 0.125000 - 23 16.9322 0.124824 - 24 16.9322 0.124824 - 25 17.7162 0.120736 - 26 17.7162 0.120736 + 23 16.9319 0.124825 + 24 16.9319 0.124825 + 25 17.7164 0.120733 + 26 17.7164 0.120733 27 17.8549 0.118391 28 17.8549 0.118391 - 29 18.9769 0.0600836 - 30 18.9769 0.0600836 - 31 19.1746 0.0457713 - 32 19.1746 0.0457713 - 33 19.1767 0.0456217 - 34 19.1767 0.0456217 - 35 20.1526 0.00454777 - 36 20.1526 0.00454777 - 37 20.5655 0.00100426 - 38 20.5655 0.00100426 - 39 21.2550 3.75507e-05 - 40 21.2550 3.75507e-05 + 29 18.9768 0.0600896 + 30 18.9768 0.0600896 + 31 19.1747 0.0457621 + 32 19.1747 0.0457621 + 33 19.1768 0.0456153 + 34 19.1768 0.0456153 + 35 20.1524 0.00455098 + 36 20.1524 0.00455097 + 37 20.5653 0.00100482 + 38 20.5653 0.00100481 + 39 21.2550 3.75601e-05 + 40 21.2550 3.75601e-05 41 26.0302 0.00000 42 26.0302 0.00000 43 27.3401 0.00000 44 27.3401 0.00000 - 45 37.9852 0.00000 - 46 37.9852 0.00000 - 47 38.4137 0.00000 - 48 38.4137 0.00000 - 49 38.8769 0.00000 - 50 38.8769 0.00000 - 51 39.4812 0.00000 - 52 39.4812 0.00000 - - 5/8 kpoint (Cartesian) = 0.0000 0.0000 0.17650 (330 pws) + 45 37.9851 0.00000 + 46 37.9851 0.00000 + 47 38.4138 0.00000 + 48 38.4138 0.00000 + 49 38.8768 0.00000 + 50 38.8768 0.00000 + 51 39.4813 0.00000 + 52 39.4813 0.00000 + + 5/8 kpoint (Cartesian) = 0.0000 0.0000 0.17650 (160 pws) 1 -69.1466 0.125000 2 -69.1466 0.125000 - 3 -66.9687 0.125000 - 4 -66.9687 0.125000 + 3 -66.9688 0.125000 + 4 -66.9688 0.125000 5 -35.9201 0.125000 6 -35.9201 0.125000 7 -35.5496 0.125000 8 -35.5496 0.125000 9 -34.7200 0.125000 10 -34.7200 0.125000 - 11 -33.2166 0.125000 - 12 -33.2166 0.125000 - 13 -32.8554 0.125000 - 14 -32.8554 0.125000 - 15 -32.4467 0.125000 - 16 -32.4467 0.125000 - 17 13.8659 0.125000 - 18 13.8659 0.125000 + 11 -33.2167 0.125000 + 12 -33.2167 0.125000 + 13 -32.8555 0.125000 + 14 -32.8555 0.125000 + 15 -32.4468 0.125000 + 16 -32.4468 0.125000 + 17 13.8658 0.125000 + 18 13.8658 0.125000 19 14.4903 0.125000 20 14.4903 0.125000 21 15.6723 0.125000 22 15.6723 0.125000 - 23 16.8274 0.124896 - 24 16.8274 0.124896 + 23 16.8275 0.124896 + 24 16.8275 0.124896 25 16.8903 0.124857 26 16.8903 0.124857 - 27 17.6307 0.121805 - 28 17.6307 0.121805 - 29 17.8367 0.118747 - 30 17.8367 0.118747 - 31 18.5596 0.0895047 - 32 18.5596 0.0895047 - 33 18.6397 0.0843043 - 34 18.6397 0.0843043 - 35 18.9215 0.0641859 - 36 18.9215 0.0641858 - 37 19.5496 0.0230471 - 38 19.5496 0.0230471 - 39 21.2109 4.77177e-05 - 40 21.2109 4.77177e-05 - 41 35.7820 0.00000 - 42 35.7820 0.00000 - 43 35.9461 0.00000 - 44 35.9461 0.00000 - 45 36.3242 0.00000 - 46 36.3242 0.00000 - 47 36.5020 0.00000 - 48 36.5020 0.00000 + 27 17.6308 0.121804 + 28 17.6308 0.121804 + 29 17.8365 0.118750 + 30 17.8365 0.118750 + 31 18.5588 0.0895598 + 32 18.5588 0.0895598 + 33 18.6397 0.0843062 + 34 18.6397 0.0843062 + 35 18.9223 0.0641263 + 36 18.9223 0.0641262 + 37 19.5495 0.0230515 + 38 19.5495 0.0230514 + 39 21.2107 4.77595e-05 + 40 21.2107 4.77593e-05 + 41 35.7819 0.00000 + 42 35.7819 0.00000 + 43 35.9460 0.00000 + 44 35.9460 0.00000 + 45 36.3241 0.00000 + 46 36.3241 0.00000 + 47 36.5021 0.00000 + 48 36.5021 0.00000 49 36.6695 0.00000 50 36.6695 0.00000 - 51 37.2040 0.00000 - 52 37.2040 0.00000 + 51 37.2041 0.00000 + 52 37.2041 0.00000 - 6/8 kpoint (Cartesian) = 0.17650 0.0000 0.17650 (326 pws) + 6/8 kpoint (Cartesian) = 0.17650 0.0000 0.17650 (156 pws) 1 -69.1413 0.125000 2 -69.1413 0.125000 - 3 -66.9625 0.125000 - 4 -66.9625 0.125000 - 5 -35.9842 0.125000 - 6 -35.9842 0.125000 - 7 -35.5339 0.125000 - 8 -35.5339 0.125000 + 3 -66.9627 0.125000 + 4 -66.9627 0.125000 + 5 -35.9841 0.125000 + 6 -35.9841 0.125000 + 7 -35.5340 0.125000 + 8 -35.5340 0.125000 9 -34.7274 0.125000 10 -34.7274 0.125000 - 11 -33.2873 0.125000 - 12 -33.2873 0.125000 - 13 -32.8560 0.125000 - 14 -32.8560 0.125000 - 15 -32.4201 0.125000 - 16 -32.4201 0.125000 + 11 -33.2874 0.125000 + 12 -33.2874 0.125000 + 13 -32.8561 0.125000 + 14 -32.8561 0.125000 + 15 -32.4202 0.125000 + 16 -32.4202 0.125000 17 13.6827 0.125000 18 13.6827 0.125000 19 14.9358 0.125000 20 14.9358 0.125000 21 15.3080 0.125000 22 15.3080 0.125000 - 23 16.9338 0.124823 - 24 16.9338 0.124823 - 25 17.7238 0.120628 - 26 17.7238 0.120628 + 23 16.9336 0.124823 + 24 16.9336 0.124823 + 25 17.7240 0.120626 + 26 17.7240 0.120626 27 17.8439 0.118607 28 17.8439 0.118607 - 29 18.9768 0.0600890 - 30 18.9768 0.0600890 - 31 19.1766 0.0456286 - 32 19.1766 0.0456286 - 33 19.1767 0.0456225 - 34 19.1767 0.0456225 - 35 20.1558 0.00450146 - 36 20.1558 0.00450146 - 37 20.5613 0.00102130 - 38 20.5613 0.00102130 - 39 21.2558 3.73853e-05 - 40 21.2558 3.73853e-05 + 29 18.9767 0.0600962 + 30 18.9767 0.0600962 + 31 19.1767 0.0456219 + 32 19.1767 0.0456219 + 33 19.1768 0.0456157 + 34 19.1768 0.0456157 + 35 20.1557 0.00450297 + 36 20.1557 0.00450297 + 37 20.5612 0.00102196 + 38 20.5612 0.00102196 + 39 21.2557 3.74012e-05 + 40 21.2557 3.74012e-05 41 26.0301 0.00000 42 26.0301 0.00000 43 27.3402 0.00000 44 27.3402 0.00000 - 45 37.9835 0.00000 - 46 37.9835 0.00000 - 47 38.4180 0.00000 - 48 38.4180 0.00000 - 49 38.8735 0.00000 - 50 38.8735 0.00000 - 51 39.4821 0.00000 - 52 39.4821 0.00000 - - 7/8 kpoint (Cartesian) = 0.0000 0.17650 0.17650 (326 pws) + 45 37.9834 0.00000 + 46 37.9834 0.00000 + 47 38.4181 0.00000 + 48 38.4181 0.00000 + 49 38.8734 0.00000 + 50 38.8734 0.00000 + 51 39.4822 0.00000 + 52 39.4822 0.00000 + + 7/8 kpoint (Cartesian) = 0.0000 0.17650 0.17650 (154 pws) 1 -69.1413 0.125000 2 -69.1413 0.125000 - 3 -66.9625 0.125000 - 4 -66.9625 0.125000 - 5 -35.9842 0.125000 - 6 -35.9842 0.125000 - 7 -35.5339 0.125000 - 8 -35.5339 0.125000 + 3 -66.9627 0.125000 + 4 -66.9627 0.125000 + 5 -35.9841 0.125000 + 6 -35.9841 0.125000 + 7 -35.5340 0.125000 + 8 -35.5340 0.125000 9 -34.7274 0.125000 10 -34.7274 0.125000 - 11 -33.2873 0.125000 - 12 -33.2873 0.125000 - 13 -32.8560 0.125000 - 14 -32.8560 0.125000 - 15 -32.4201 0.125000 - 16 -32.4201 0.125000 + 11 -33.2874 0.125000 + 12 -33.2874 0.125000 + 13 -32.8561 0.125000 + 14 -32.8561 0.125000 + 15 -32.4202 0.125000 + 16 -32.4202 0.125000 17 13.6827 0.125000 18 13.6827 0.125000 19 14.9358 0.125000 20 14.9358 0.125000 21 15.3080 0.125000 22 15.3080 0.125000 - 23 16.9338 0.124823 - 24 16.9338 0.124823 - 25 17.7238 0.120628 - 26 17.7238 0.120628 + 23 16.9336 0.124823 + 24 16.9336 0.124823 + 25 17.7240 0.120626 + 26 17.7240 0.120626 27 17.8439 0.118607 28 17.8439 0.118607 - 29 18.9768 0.0600890 - 30 18.9768 0.0600890 - 31 19.1766 0.0456286 - 32 19.1766 0.0456286 - 33 19.1767 0.0456225 - 34 19.1767 0.0456225 - 35 20.1558 0.00450146 - 36 20.1558 0.00450146 - 37 20.5613 0.00102130 - 38 20.5613 0.00102130 - 39 21.2558 3.73853e-05 - 40 21.2558 3.73853e-05 + 29 18.9767 0.0600962 + 30 18.9767 0.0600962 + 31 19.1767 0.0456219 + 32 19.1767 0.0456219 + 33 19.1768 0.0456157 + 34 19.1768 0.0456157 + 35 20.1557 0.00450297 + 36 20.1557 0.00450297 + 37 20.5612 0.00102196 + 38 20.5612 0.00102196 + 39 21.2557 3.74012e-05 + 40 21.2557 3.74012e-05 41 26.0301 0.00000 42 26.0301 0.00000 43 27.3402 0.00000 44 27.3402 0.00000 - 45 37.9835 0.00000 - 46 37.9835 0.00000 - 47 38.4180 0.00000 - 48 38.4180 0.00000 - 49 38.8735 0.00000 - 50 38.8735 0.00000 - 51 39.4821 0.00000 - 52 39.4821 0.00000 - - 8/8 kpoint (Cartesian) = 0.17650 0.17650 0.17650 (306 pws) + 45 37.9834 0.00000 + 46 37.9834 0.00000 + 47 38.4181 0.00000 + 48 38.4181 0.00000 + 49 38.8734 0.00000 + 50 38.8734 0.00000 + 51 39.4822 0.00000 + 52 39.4822 0.00000 + + 8/8 kpoint (Cartesian) = 0.17650 0.17650 0.17650 (148 pws) 1 -69.1362 0.125000 2 -69.1362 0.125000 - 3 -66.9566 0.125000 - 4 -66.9566 0.125000 - 5 -35.9710 0.125000 - 6 -35.9710 0.125000 - 7 -35.5441 0.125000 - 8 -35.5441 0.125000 + 3 -66.9567 0.125000 + 4 -66.9567 0.125000 + 5 -35.9709 0.125000 + 6 -35.9709 0.125000 + 7 -35.5442 0.125000 + 8 -35.5442 0.125000 9 -34.7810 0.125000 10 -34.7810 0.125000 - 11 -33.2711 0.125000 - 12 -33.2711 0.125000 - 13 -32.8459 0.125000 - 14 -32.8459 0.125000 - 15 -32.5142 0.125000 - 16 -32.5142 0.125000 - 17 15.4107 0.125000 - 18 15.4107 0.125000 + 11 -33.2712 0.125000 + 12 -33.2712 0.125000 + 13 -32.8460 0.125000 + 14 -32.8460 0.125000 + 15 -32.5143 0.125000 + 16 -32.5143 0.125000 + 17 15.4108 0.125000 + 18 15.4108 0.125000 19 15.4195 0.125000 20 15.4195 0.125000 21 15.4287 0.125000 22 15.4287 0.125000 - 23 16.7514 0.124929 - 24 16.7514 0.124929 - 25 16.7554 0.124928 - 26 16.7554 0.124928 - 27 16.7566 0.124927 - 28 16.7566 0.124927 - 29 17.8808 0.117856 - 30 17.8808 0.117856 - 31 17.8815 0.117841 - 32 17.8815 0.117841 - 33 20.6062 0.000849674 - 34 20.6062 0.000849673 - 35 20.6065 0.000848419 - 36 20.6065 0.000848419 - 37 27.2288 0.00000 - 38 27.2288 0.00000 - 39 27.2616 0.00000 - 40 27.2616 0.00000 + 23 16.7512 0.124930 + 24 16.7512 0.124930 + 25 16.7553 0.124928 + 26 16.7553 0.124928 + 27 16.7565 0.124928 + 28 16.7565 0.124928 + 29 17.8809 0.117855 + 30 17.8809 0.117855 + 31 17.8817 0.117837 + 32 17.8817 0.117837 + 33 20.6060 0.000850197 + 34 20.6060 0.000850194 + 35 20.6065 0.000848696 + 36 20.6065 0.000848693 + 37 27.2287 0.00000 + 38 27.2287 0.00000 + 39 27.2615 0.00000 + 40 27.2615 0.00000 41 27.2964 0.00000 42 27.2964 0.00000 43 28.1753 0.00000 @@ -1043,15 +1074,15 @@ E_Fermi 1.3923765646 18.9442550401 46 28.2024 0.00000 47 28.2279 0.00000 48 28.2279 0.00000 - 49 29.3733 0.00000 - 50 29.3733 0.00000 - 51 30.0360 0.00000 - 52 30.0360 0.00000 + 49 29.3732 0.00000 + 50 29.3732 0.00000 + 51 30.0361 0.00000 + 52 30.0361 0.00000 -------------------------------------------- - !FINAL_ETOT_IS -6818.765992937491 eV + !FINAL_ETOT_IS -6818.766020689705 eV -------------------------------------------- @@ -1059,114 +1090,121 @@ TIME STATISTICS ------------------------------------------------------------------------------------ CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) ------------------------------------------------------------------------------------ - total 236.25 9 26.25 100.00 -Driver reading 0.01 1 0.01 0.00 -Input Init 0.01 1 0.01 0.00 + total 135.37 9 15.04 100.00 +Driver reading 0.04 1 0.04 0.03 +Input Init 0.03 1 0.03 0.02 Input_Conv Convert 0.00 1 0.00 0.00 -Driver driver_line 236.24 1 236.24 100.00 +Driver driver_line 135.32 1 135.32 99.97 UnitCell check_tau 0.00 1 0.00 0.00 -PW_Basis setuptransform 0.20 1 0.20 0.09 +PW_Basis setuptransform 0.00 1 0.00 0.00 PW_Basis distributeg 0.00 1 0.00 0.00 mymath heapsort 0.00 3 0.00 0.00 -PW_Basis_K setuptransform 0.05 1 0.05 0.02 +PW_Basis_K setuptransform 0.00 1 0.00 0.00 PW_Basis_K distributeg 0.00 1 0.00 0.00 PW_Basis setup_struc_factor 0.00 1 0.00 0.00 -ORB_control read_orb_first 0.24 1 0.24 0.10 -LCAO_Orbitals Read_Orbitals 0.24 1 0.24 0.10 -NOrbital_Lm extra_uniform 0.01 9 0.00 0.00 +ORB_control read_orb_first 0.11 1 0.11 0.08 +LCAO_Orbitals Read_Orbitals 0.11 1 0.11 0.08 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 -Sphbes Spherical_Bessel 0.04 10284 0.00 0.02 -ppcell_vl init_vloc 0.01 1 0.01 0.00 -Ions opt_ions 235.51 1 235.51 99.69 -ESolver_KS_LCAO Run 235.51 1 235.51 99.69 -ESolver_KS_LCAO beforescf 0.17 1 0.17 0.07 -ESolver_KS_LCAO beforesolver 0.13 1 0.13 0.05 -ESolver_KS_LCAO set_matrix_grid 0.05 1 0.05 0.02 +Sphbes Spherical_Bessel 0.04 10252 0.00 0.03 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 134.95 1 134.95 99.69 +ESolver_KS_LCAO Run 134.95 1 134.95 99.69 +ESolver_KS_LCAO beforescf 0.11 1 0.11 0.08 +ESolver_KS_LCAO beforesolver 0.09 1 0.09 0.07 +ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.02 atom_arrange search 0.00 1 0.00 0.00 -Grid_Technique init 0.04 1 0.04 0.02 -Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Grid_Technique init 0.02 1 0.02 0.02 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.01 Record_adj for_2d 0.00 1 0.00 0.00 -Grid_Driver Find_atom 0.00 52 0.00 0.00 +Grid_Driver Find_atom 0.00 54 0.00 0.00 LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 Veff initialize_HR 0.00 1 0.00 0.00 OverlapNew initialize_SR 0.00 1 0.00 0.00 EkineticNew initialize_HR 0.00 1 0.00 0.00 NonlocalNew initialize_HR 0.00 1 0.00 0.00 -Charge set_rho_core 0.02 1 0.02 0.01 -PW_Basis recip2real 0.05 210 0.00 0.02 -PW_Basis gathers_scatterp 0.03 210 0.00 0.01 +Charge set_rho_core 0.01 1 0.01 0.00 +PW_Basis recip2real 0.03 222 0.00 0.02 +PW_Basis gathers_scatterp 0.01 222 0.00 0.01 Charge atomic_rho 0.01 1 0.01 0.00 Potential init_pot 0.01 1 0.01 0.01 -Potential update_from_charge 0.20 17 0.01 0.08 +Potential update_from_charge 0.12 18 0.01 0.09 Potential cal_fixed_v 0.00 1 0.00 0.00 PotLocal cal_fixed_v 0.00 1 0.00 0.00 -Potential cal_v_eff 0.20 17 0.01 0.08 -H_Hartree_pw v_hartree 0.01 17 0.00 0.00 -PW_Basis real2recip 0.03 187 0.00 0.01 -PW_Basis gatherp_scatters 0.01 187 0.00 0.00 -PotXC cal_v_eff 0.19 17 0.01 0.08 -XC_Functional v_xc 0.19 17 0.01 0.08 +Potential cal_v_eff 0.12 18 0.01 0.09 +H_Hartree_pw v_hartree 0.01 18 0.00 0.00 +PW_Basis real2recip 0.03 198 0.00 0.02 +PW_Basis gatherp_scatters 0.01 198 0.00 0.01 +PotXC cal_v_eff 0.11 18 0.01 0.08 +XC_Functional v_xc 0.11 18 0.01 0.08 +Potential interpolate_vrs 0.00 18 0.00 0.00 H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 -HSolverLCAO solve 223.48 778 0.29 94.59 -HamiltLCAO updateHk 113.81 6224 0.02 48.17 -OperatorLCAO init 97.77 24896 0.00 41.38 -Veff contributeHR 95.56 16 5.97 40.45 -Gint_interface cal_gint 158.17 80 1.98 66.95 -Gint_interface cal_gint_vlocal 90.24 64 1.41 38.20 -Gint_Tools cal_psir_ylm 9.46 23040 0.00 4.00 -Gint_k transfer_pvpR 5.32 16 0.33 2.25 -OverlapNew calculate_SR 0.27 1 0.27 0.11 -OverlapNew contributeHk 7.32 6224 0.00 3.10 -EkineticNew contributeHR 0.29 16 0.02 0.12 -EkineticNew calculate_HR 0.29 1 0.29 0.12 -NonlocalNew contributeHR 1.84 16 0.12 0.78 -NonlocalNew calculate_HR 1.81 1 1.81 0.76 -OperatorScLambda contributeHk 1.27 6224 0.00 0.54 -SpinConstrain cal_h_lambda 1.21 6224 0.00 0.51 -OperatorLCAO contributeHk 7.14 6224 0.00 3.02 -HSolverLCAO hamiltSolvePsiK 36.60 6224 0.01 15.49 -DiagoElpa elpa_solve 33.56 6224 0.01 14.21 -ElecStateLCAO psiToRho 71.91 16 4.49 30.44 -elecstate cal_dm 0.90 778 0.00 0.38 -psiMulPsiMpi pdgemm 0.87 6224 0.00 0.37 -DensityMatrix cal_DMR 0.14 16 0.01 0.06 - Local_Orbital_wfc wfc_2d_to_grid 1.07 6232 0.00 0.45 -Gint transfer_DMR 1.19 16 0.07 0.50 -Gint_interface cal_gint_rho 67.94 16 4.25 28.76 -HamiltLCAO updateSk 7.40 6368 0.00 3.13 -Charge_Mixing get_drho 0.00 16 0.00 0.00 -Charge mix_rho 0.02 15 0.00 0.01 -Charge Pulay_mixing 0.01 15 0.00 0.00 -SpinConstrain cal_mw_from_lambda 153.08 762 0.20 64.80 -ModuleIO write_istate_info 0.00 1 0.00 0.00 +HSolverLCAO solve 127.06 907 0.14 93.86 +HamiltLCAO updateHk 55.04 7256 0.01 40.66 +OperatorLCAO init 45.89 29024 0.00 33.90 +Veff contributeHR 44.89 17 2.64 33.16 +Gint_interface cal_gint 74.26 85 0.87 54.86 +Gint_interface cal_gint_vlocal 42.07 68 0.62 31.08 +Gint_Tools cal_psir_ylm 3.88 12240 0.00 2.87 +Gint_k transfer_pvpR 2.82 17 0.17 2.08 +OverlapNew calculate_SR 0.13 1 0.13 0.09 +OverlapNew contributeHk 4.34 7256 0.00 3.21 +EkineticNew contributeHR 0.13 17 0.01 0.10 +EkineticNew calculate_HR 0.13 1 0.13 0.09 +NonlocalNew contributeHR 0.83 17 0.05 0.61 +NonlocalNew calculate_HR 0.81 1 0.81 0.60 +OperatorScLambda contributeHk 0.66 7256 0.00 0.49 +SpinConstrain cal_h_lambda 0.63 7256 0.00 0.47 +OperatorLCAO contributeHk 3.99 7256 0.00 2.95 +HSolverLCAO hamiltSolvePsiK 36.12 7256 0.00 26.68 +DiagoElpa elpa_solve 33.59 7256 0.00 24.81 +ElecStateLCAO psiToRho 33.91 17 1.99 25.05 +elecstate cal_dm 0.76 907 0.00 0.56 +psiMulPsiMpi pdgemm 0.74 7256 0.00 0.54 +DensityMatrix cal_DMR 0.08 17 0.00 0.06 + Local_Orbital_wfc wfc_2d_to_grid 1.92 7264 0.00 1.42 +Gint transfer_DMR 0.95 17 0.06 0.70 +Gint_interface cal_gint_rho 32.19 17 1.89 23.78 +HamiltLCAO updateSk 4.35 7408 0.00 3.21 +Charge_Mixing get_drho 0.00 17 0.00 0.00 +Charge mix_rho 0.01 16 0.00 0.01 +Charge Pulay_mixing 0.01 16 0.00 0.00 +SpinConstrain cal_mw_from_lambda 95.77 890 0.11 70.75 +ModuleIO write_istate_info 0.01 1 0.01 0.01 ------------------------------------------------------------------------------------ NAME---------------|MEMORY(MB)-------- - total 1057. - Gint::hRGintCd 292.8 - Gint::DMRGint 147.1 - Gint::DMRGint_full 146.5 - pvpR_reduced 146.3 - LOC::DM_R 146.3 - HamiltLCAO::hR 37.32 - HamiltLCAO::sR 36.78 - DensityMatrix::DMR 18.77 -TwoCenterTable: Nonlocal 17.48 -TwoCenterTable: Kinetic 14.35 -TwoCenterTable: Overlap 14.35 - meshball_pos 10.49 - GT::index2normal 6.268 - GT::index2ucell 6.268 - FFT::grid 1.661 - Chg::rho 1.582 - Chg::rho_save 1.518 - Pot::veff 1.424 - DensityMatrix::DMK 1.187 - Grid::AtomLink 1.043 + total 1568. + Gint::hRGintCd 439.2 + Gint::DMRGint 220.7 + Gint::DMRGint_full 219.8 + pvpR_reduced 219.4 + LOC::DM_R 219.4 +TwoCenterTable: Nonlocal 34.97 +TwoCenterTable: Kinetic 28.69 +TwoCenterTable: Overlap 28.69 + HamiltLCAO::hR 28.49 + HamiltLCAO::sR 28.08 + GT::index2ucell 18.31 + meshball_pos 15.74 + DensityMatrix::DMR 14.40 + GT::index2normal 9.402 + GT::bcell_start 9.046 + SLTK::Epd_atom_info 5.854 + GT::which_atom 5.010 + Grid::AtomLink 4.840 + Pot::veff_smooth 1.993 + RealGauntTable 1.889 + FFT::grid 1.819 + Pot::veff 1.627 + DensityMatrix::DMK 1.424 + Chg::rho 1.424 + Chg::rho_save 1.424 + LOWF::wfc_k_grid 1.028 ------------- < 1.0 MB has been ignored ---------------- ---------------------------------------------------------- - Start Time : Mon Oct 30 05:56:09 2023 - Finish Time : Mon Oct 30 06:00:05 2023 - Total Time : 0 h 3 mins 56 secs + Start Time : Thu Nov 16 17:32:07 2023 + Finish Time : Thu Nov 16 17:34:23 2023 + Total Time : 0 h 2 mins 16 secs diff --git a/examples/noncollinear/deltaspin_constrain_value/reference/scf.output.ref b/examples/noncollinear/deltaspin_constrain_value/reference/scf.output.ref index 7bfc4b3d8f..3a4f8896be 100644 --- a/examples/noncollinear/deltaspin_constrain_value/reference/scf.output.ref +++ b/examples/noncollinear/deltaspin_constrain_value/reference/scf.output.ref @@ -1,5 +1,5 @@ - ABACUS v3.4.1 + ABACUS v3.4.2 Atomic-orbital Based Ab-initio Computation at UStc @@ -7,10 +7,11 @@ Documentation: https://abacus.deepmodeling.com/ Repository: https://github.com/abacusmodeling/abacus-develop https://github.com/deepmodeling/abacus-develop - Commit: unknown + Commit: 7461b0f47 (Thu Nov 16 16:48:37 2023 +0800) - Mon Oct 30 05:56:09 2023 + Thu Nov 16 17:32:07 2023 MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 @@ -20,13 +21,13 @@ UNIFORM GRID DIM : 36 * 36 * 36 UNIFORM GRID DIM(BIG) : 12 * 12 * 12 - DONE(0.279748 SEC) : SETUP UNITCELL - DONE(0.296281 SEC) : INIT K-POINTS + DONE(0.122858 SEC) : SETUP UNITCELL + DONE(0.137199 SEC) : INIT K-POINTS --------------------------------------------------------- Self-consistent calculations for electrons --------------------------------------------------------- SPIN KPOINTS PROCESSORS NBASE - 4 8 8 108 + 4 8 16 108 --------------------------------------------------------- Use Systematically Improvable Atomic bases --------------------------------------------------------- @@ -35,788 +36,875 @@ --------------------------------------------------------- Initial plane wave basis and FFT box --------------------------------------------------------- - DONE(0.343582 SEC) : INIT PLANEWAVE + DONE(0.1409 SEC) : INIT PLANEWAVE ------------------------------------------- SELF-CONSISTENT : ------------------------------------------- START CHARGE : atomic - DONE(0.907185 SEC) : INIT SCF + DONE(0.510425 SEC) : INIT SCF ITER ETOT(eV) EDIFF(eV) DRHO TIME(s) - GE1 -6.817397e+03 0.000000e+00 1.052e-01 1.296e+01 + GE1 -6.817397e+03 0.000000e+00 1.055e-01 5.906e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +ATOM 1 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 initial spin: -0.0000000000000000e+00 0.0000000000000000e+00 3.5660901073951492e+00 -0.0000000000000000e+00 0.0000000000000000e+00 3.5660901073963487e+00 +ATOM 1 0.0000000000e+00 0.0000000000e+00 3.5660901074e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 3.5660901074e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 1 -- 1 RMS =8.4644751816118291e-01 -Reach limitation of current step ( maximum gradient < 1.2245128200000000e+01 in atom type 0 ), exit. -Step (Outer -- Inner) = 1 -- 2 RMS =8.8045281824313926e-01 -alpha after restrict = -1.9672272852174171e+00 -boundary after = 3.0000000000000000e+00 -Step (Outer -- Inner) = 1 -- 3 RMS =2.0575858330384209e-01 -Step (Outer -- Inner) = 1 -- 4 RMS =1.9711913887585728e-03 -Step (Outer -- Inner) = 1 -- 5 RMS =5.3965069994421720e-04 -Step (Outer -- Inner) = 1 -- 6 RMS =1.4790259692660867e-04 -Step (Outer -- Inner) = 1 -- 7 RMS =1.4781312194492906e-04 -Step (Outer -- Inner) = 1 -- 8 RMS =1.4764813030914412e-04 -Step (Outer -- Inner) = 1 -- 9 RMS =1.4663901842201256e-04 -Step (Outer -- Inner) = 1 -- 10 RMS =1.0926264558512607e-04 -Step (Outer -- Inner) = 1 -- 11 RMS =8.9961914139222396e-05 -Step (Outer -- Inner) = 1 -- 12 RMS =8.9853968824062962e-05 -Step (Outer -- Inner) = 1 -- 13 RMS =8.9035497277765438e-05 -Step (Outer -- Inner) = 1 -- 14 RMS =5.8229201488584465e-05 -Step (Outer -- Inner) = 1 -- 15 RMS =4.5207136249142173e-05 -Step (Outer -- Inner) = 1 -- 16 RMS =4.5148258560932148e-05 -Step (Outer -- Inner) = 1 -- 17 RMS =4.4664310328349787e-05 -Step (Outer -- Inner) = 1 -- 18 RMS =3.0424075299103872e-05 -Step (Outer -- Inner) = 1 -- 19 RMS =2.4275989830124915e-05 -Step (Outer -- Inner) = 1 -- 20 RMS =2.4197252881836526e-05 -Step (Outer -- Inner) = 1 -- 21 RMS =2.0741415058886126e-05 -Step (Outer -- Inner) = 1 -- 22 RMS =1.4143282485393989e-05 -Step (Outer -- Inner) = 1 -- 23 RMS =1.4123513907871036e-05 -Step (Outer -- Inner) = 1 -- 24 RMS =1.3946647821704792e-05 -Step (Outer -- Inner) = 1 -- 25 RMS =9.9205081773950668e-06 -Step (Outer -- Inner) = 1 -- 26 RMS =8.0699992379129045e-06 -Step (Outer -- Inner) = 1 -- 27 RMS =7.9411864033021928e-06 -Step (Outer -- Inner) = 1 -- 28 RMS =6.2116555128523537e-06 -Step (Outer -- Inner) = 1 -- 29 RMS =5.1081387726417273e-06 -Step (Outer -- Inner) = 1 -- 30 RMS =3.3308332155729723e-06 -Step (Outer -- Inner) = 1 -- 31 RMS =2.5702070497873917e-06 -Step (Outer -- Inner) = 1 -- 32 RMS =2.5669162782010800e-06 -Step (Outer -- Inner) = 1 -- 33 RMS =2.5397705157109233e-06 -Step (Outer -- Inner) = 1 -- 34 RMS =1.7553340485740014e-06 -Step (Outer -- Inner) = 1 -- 35 RMS =1.4065720018022592e-06 -Step (Outer -- Inner) = 1 -- 36 RMS =1.4006791370817654e-06 -Step (Outer -- Inner) = 1 -- 37 RMS =8.5454467588314852e-07 -Step (Outer -- Inner) = 1 -- 38 RMS =3.4159245847181609e-07 -Step (Outer -- Inner) = 1 -- 39 RMS =3.4138426846402474e-07 -Step (Outer -- Inner) = 1 -- 40 RMS =3.4070682515354929e-07 -Step (Outer -- Inner) = 1 -- 41 RMS =3.2813751101118094e-07 -Step (Outer -- Inner) = 1 -- 42 RMS =2.7586774759675083e-07 -Step (Outer -- Inner) = 1 -- 43 RMS =2.6196823401498079e-07 -Step (Outer -- Inner) = 1 -- 44 RMS =2.1213256011690799e-07 -Step (Outer -- Inner) = 1 -- 45 RMS =2.0823607847583606e-07 -Step (Outer -- Inner) = 1 -- 46 RMS =1.6381160169558594e-07 -Step (Outer -- Inner) = 1 -- 47 RMS =1.3172999831764500e-07 -Step (Outer -- Inner) = 1 -- 48 RMS =1.0614602211085128e-07 -Step (Outer -- Inner) = 1 -- 49 RMS =8.7862016369543893e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 1 -- 1 RMS = 8.4644751816e-01 +Reach limitation of current step ( maximum gradient < 1.2245128200e+01 in atom type 0 ), exit. +Step (Outer -- Inner) = 1 -- 2 RMS = 8.8045238515e-01 +alpha after restrict = -1.9672282529e+00 +boundary after = 3.0000000000e+00 +Step (Outer -- Inner) = 1 -- 3 RMS = 2.0597172664e-01 +Step (Outer -- Inner) = 1 -- 4 RMS = 1.9740420082e-03 +Step (Outer -- Inner) = 1 -- 5 RMS = 5.0788035272e-04 +Step (Outer -- Inner) = 1 -- 6 RMS = 1.3150013991e-04 +Step (Outer -- Inner) = 1 -- 7 RMS = 1.3141295208e-04 +Step (Outer -- Inner) = 1 -- 8 RMS = 1.3124768094e-04 +Step (Outer -- Inner) = 1 -- 9 RMS = 1.3004124456e-04 +Step (Outer -- Inner) = 1 -- 10 RMS = 1.0883993095e-04 +Step (Outer -- Inner) = 1 -- 11 RMS = 9.5520407748e-05 +Step (Outer -- Inner) = 1 -- 12 RMS = 9.0901877442e-05 +Step (Outer -- Inner) = 1 -- 13 RMS = 7.5133760242e-05 +Step (Outer -- Inner) = 1 -- 14 RMS = 7.3995409791e-05 +Step (Outer -- Inner) = 1 -- 15 RMS = 5.8340816174e-05 +Step (Outer -- Inner) = 1 -- 16 RMS = 4.8276834938e-05 +Step (Outer -- Inner) = 1 -- 17 RMS = 2.9586596194e-05 +Step (Outer -- Inner) = 1 -- 18 RMS = 2.1944613201e-05 +Step (Outer -- Inner) = 1 -- 19 RMS = 2.1927242338e-05 +Step (Outer -- Inner) = 1 -- 20 RMS = 2.1843859330e-05 +Step (Outer -- Inner) = 1 -- 21 RMS = 1.5778159400e-05 +Step (Outer -- Inner) = 1 -- 22 RMS = 8.2870438587e-06 +Step (Outer -- Inner) = 1 -- 23 RMS = 8.2824162937e-06 +Step (Outer -- Inner) = 1 -- 24 RMS = 8.2669697043e-06 +Step (Outer -- Inner) = 1 -- 25 RMS = 8.0440390747e-06 +Step (Outer -- Inner) = 1 -- 26 RMS = 6.5786269991e-06 +Step (Outer -- Inner) = 1 -- 27 RMS = 1.3135770612e-06 +Step (Outer -- Inner) = 1 -- 28 RMS = 5.1960336662e-07 +Step (Outer -- Inner) = 1 -- 29 RMS = 5.1940151393e-07 +Step (Outer -- Inner) = 1 -- 30 RMS = 5.1902088947e-07 +Step (Outer -- Inner) = 1 -- 31 RMS = 5.1745503395e-07 +Step (Outer -- Inner) = 1 -- 32 RMS = 4.1814526068e-07 +Step (Outer -- Inner) = 1 -- 33 RMS = 2.7683550999e-07 +Step (Outer -- Inner) = 1 -- 34 RMS = 2.7670193896e-07 +Step (Outer -- Inner) = 1 -- 35 RMS = 2.7629051343e-07 +Step (Outer -- Inner) = 1 -- 36 RMS = 2.7233658688e-07 +Step (Outer -- Inner) = 1 -- 37 RMS = 2.0499313328e-07 +Step (Outer -- Inner) = 1 -- 38 RMS = 1.7020582362e-07 +Step (Outer -- Inner) = 1 -- 39 RMS = 1.4442330902e-07 +Step (Outer -- Inner) = 1 -- 40 RMS = 9.7812675725e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -1.4775685690241734e-08 -1.3371586850479401e-09 2.0999998152600470e+00 --1.4685497272307974e-08 1.3245882934164281e-09 2.0999998915932383e+00 +ATOM 1 -2.6273027025e-09 -5.3424867909e-10 2.0999998459e+00 +ATOM 2 2.6046674983e-09 5.3176629490e-10 2.0999998166e+00 Inner optimization for lambda ends. =============================================================================== - GE2 -6.814683e+03 2.714319e+00 1.909e-01 1.827e+01 + GE2 -6.814683e+03 2.714320e+00 1.912e-01 9.371e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --5.6949822158178571e-12 4.6575558554633642e-13 -7.8509981562365966e-02 -5.6629689835373394e-12 -4.5815412131550145e-13 -7.8509981601135967e-02 +ATOM 1 7.0084226039e-12 1.4060284681e-12 -7.8510023923e-02 +ATOM 2 -6.9464952771e-12 -1.3970901591e-12 -7.8510023808e-02 initial spin: --1.6544884009778982e-08 1.3532020325450962e-09 2.0999998818419545e+00 -1.6441724873861350e-08 -1.3394494682142602e-09 2.0999997695811303e+00 +ATOM 1 2.0385383664e-08 4.0845479273e-09 2.0999996479e+00 +ATOM 2 -2.0186437860e-08 -4.0662621997e-09 2.0999999823e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 2 -- 1 RMS =1.0614602211085128e-07 -Step (Outer -- Inner) = 2 -- 2 RMS =1.4751625462784132e-01 -Step (Outer -- Inner) = 2 -- 3 RMS =2.7626393898790812e-03 -Step (Outer -- Inner) = 2 -- 4 RMS =4.2071484170608107e-04 -Step (Outer -- Inner) = 2 -- 5 RMS =6.4942877216892417e-05 -Step (Outer -- Inner) = 2 -- 6 RMS =6.4827228104300674e-05 -Step (Outer -- Inner) = 2 -- 7 RMS =6.4222772460677640e-05 -Step (Outer -- Inner) = 2 -- 8 RMS =5.7742167501363884e-05 -Step (Outer -- Inner) = 2 -- 9 RMS =5.1782100501862332e-05 -Step (Outer -- Inner) = 2 -- 10 RMS =3.5909900847913902e-05 -Step (Outer -- Inner) = 2 -- 11 RMS =2.8196401750819772e-05 -Step (Outer -- Inner) = 2 -- 12 RMS =2.8177479961390664e-05 -Step (Outer -- Inner) = 2 -- 13 RMS =2.8101924154363571e-05 -Step (Outer -- Inner) = 2 -- 14 RMS =2.5885569360513096e-05 -Step (Outer -- Inner) = 2 -- 15 RMS =1.9875096592368586e-05 -Step (Outer -- Inner) = 2 -- 16 RMS =1.9774073743090733e-05 -Step (Outer -- Inner) = 2 -- 17 RMS =7.5889643049614347e-06 -Step (Outer -- Inner) = 2 -- 18 RMS =1.2612204471984281e-06 -Step (Outer -- Inner) = 2 -- 19 RMS =1.2580587254657999e-06 -Step (Outer -- Inner) = 2 -- 20 RMS =1.1921306773238366e-06 -Step (Outer -- Inner) = 2 -- 21 RMS =1.0504041872249440e-06 -Step (Outer -- Inner) = 2 -- 22 RMS =1.0475426038976679e-06 -Step (Outer -- Inner) = 2 -- 23 RMS =9.3169285154755780e-07 -Step (Outer -- Inner) = 2 -- 24 RMS =7.0357792732282607e-07 -Step (Outer -- Inner) = 2 -- 25 RMS =7.0270353973183624e-07 -Step (Outer -- Inner) = 2 -- 26 RMS =6.9604446722206190e-07 -Step (Outer -- Inner) = 2 -- 27 RMS =4.2607391310758262e-07 -Step (Outer -- Inner) = 2 -- 28 RMS =3.1962132544697149e-07 -Step (Outer -- Inner) = 2 -- 29 RMS =3.1928912290201585e-07 -Step (Outer -- Inner) = 2 -- 30 RMS =3.1724121398205858e-07 -Step (Outer -- Inner) = 2 -- 31 RMS =6.8947943012574742e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 2 -- 1 RMS = 1.4442330902e-07 +Step (Outer -- Inner) = 2 -- 2 RMS = 1.4751524310e-01 +Step (Outer -- Inner) = 2 -- 3 RMS = 2.7626158441e-03 +Step (Outer -- Inner) = 2 -- 4 RMS = 1.1290100723e-03 +Step (Outer -- Inner) = 2 -- 5 RMS = 4.5392655157e-04 +Step (Outer -- Inner) = 2 -- 6 RMS = 4.5377603692e-04 +Step (Outer -- Inner) = 2 -- 7 RMS = 4.5353868343e-04 +Step (Outer -- Inner) = 2 -- 8 RMS = 4.5286427926e-04 +Step (Outer -- Inner) = 2 -- 9 RMS = 4.4510927088e-04 +Step (Outer -- Inner) = 2 -- 10 RMS = 3.7812193384e-04 +Step (Outer -- Inner) = 2 -- 11 RMS = 2.7581631930e-04 +Step (Outer -- Inner) = 2 -- 12 RMS = 2.2670524574e-04 +Step (Outer -- Inner) = 2 -- 13 RMS = 2.2605559500e-04 +Step (Outer -- Inner) = 2 -- 14 RMS = 2.0332902462e-04 +Step (Outer -- Inner) = 2 -- 15 RMS = 1.5071354328e-04 +Step (Outer -- Inner) = 2 -- 16 RMS = 1.5031746700e-04 +Step (Outer -- Inner) = 2 -- 17 RMS = 1.4010512566e-04 +Step (Outer -- Inner) = 2 -- 18 RMS = 1.0795307524e-04 +Step (Outer -- Inner) = 2 -- 19 RMS = 1.0690388869e-04 +Step (Outer -- Inner) = 2 -- 20 RMS = 6.0955516248e-05 +Step (Outer -- Inner) = 2 -- 21 RMS = 4.4276428143e-05 +Step (Outer -- Inner) = 2 -- 22 RMS = 4.4240991389e-05 +Step (Outer -- Inner) = 2 -- 23 RMS = 4.4073552498e-05 +Step (Outer -- Inner) = 2 -- 24 RMS = 3.3693087901e-05 +Step (Outer -- Inner) = 2 -- 25 RMS = 1.9078764722e-05 +Step (Outer -- Inner) = 2 -- 26 RMS = 1.9064336775e-05 +Step (Outer -- Inner) = 2 -- 27 RMS = 1.8998062442e-05 +Step (Outer -- Inner) = 2 -- 28 RMS = 1.5167398078e-05 +Step (Outer -- Inner) = 2 -- 29 RMS = 9.3629360821e-06 +Step (Outer -- Inner) = 2 -- 30 RMS = 9.3563737943e-06 +Step (Outer -- Inner) = 2 -- 31 RMS = 9.3290483138e-06 +Step (Outer -- Inner) = 2 -- 32 RMS = 8.4489762916e-06 +Step (Outer -- Inner) = 2 -- 33 RMS = 6.2456414269e-06 +Step (Outer -- Inner) = 2 -- 34 RMS = 6.2214717474e-06 +Step (Outer -- Inner) = 2 -- 35 RMS = 4.7292630788e-06 +Step (Outer -- Inner) = 2 -- 36 RMS = 2.6361098081e-06 +Step (Outer -- Inner) = 2 -- 37 RMS = 2.6342193575e-06 +Step (Outer -- Inner) = 2 -- 38 RMS = 2.6261886182e-06 +Step (Outer -- Inner) = 2 -- 39 RMS = 2.3236224253e-06 +Step (Outer -- Inner) = 2 -- 40 RMS = 1.6675180607e-06 +Step (Outer -- Inner) = 2 -- 41 RMS = 1.6639343849e-06 +Step (Outer -- Inner) = 2 -- 42 RMS = 1.6021148334e-06 +Step (Outer -- Inner) = 2 -- 43 RMS = 1.2805713217e-06 +Step (Outer -- Inner) = 2 -- 44 RMS = 9.8665283957e-07 +Step (Outer -- Inner) = 2 -- 45 RMS = 5.6198923926e-07 +Step (Outer -- Inner) = 2 -- 46 RMS = 5.6153448657e-07 +Step (Outer -- Inner) = 2 -- 47 RMS = 5.5928514516e-07 +Step (Outer -- Inner) = 2 -- 48 RMS = 3.6930964660e-07 +Step (Outer -- Inner) = 2 -- 49 RMS = 1.6831170412e-07 +Step (Outer -- Inner) = 2 -- 50 RMS = 1.6821941614e-07 +Step (Outer -- Inner) = 2 -- 51 RMS = 1.6793114349e-07 +Step (Outer -- Inner) = 2 -- 52 RMS = 1.6408536529e-07 +Step (Outer -- Inner) = 2 -- 53 RMS = 1.3649035421e-07 +Step (Outer -- Inner) = 2 -- 54 RMS = 6.6024305748e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --4.3852279467299382e-08 6.3059711079717228e-10 2.1000000525740239e+00 -4.3600058312514929e-08 -6.4093431999613395e-10 2.0999998518983825e+00 +ATOM 1 -2.8617790793e-08 -4.9068875740e-09 2.0999998436e+00 +ATOM 2 2.8443138830e-08 4.8878588573e-09 2.1000000020e+00 Inner optimization for lambda ends. =============================================================================== - GE3 -6.818317e+03 -3.633708e+00 2.225e-01 1.544e+01 + GE3 -6.818317e+03 -3.633751e+00 2.229e-01 1.103e+01 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --1.1139306168442669e-11 2.1096290450164238e-12 -8.8422640754017928e-02 -1.1084027476448031e-11 -2.0959475478723771e-12 -8.8422640667529473e-02 +ATOM 1 7.5266966861e-12 1.0514408078e-12 -8.8422585452e-02 +ATOM 2 -6.7443831221e-12 -9.8505880827e-13 -8.8422585487e-02 initial spin: --3.2343513333496818e-08 6.1200362195256889e-09 2.0999993407763755e+00 -3.2172140562160861e-08 -6.0964902485911083e-09 2.0999995911964184e+00 +ATOM 1 2.0755698785e-08 2.9581938545e-09 2.0999998215e+00 +ATOM 2 -2.0629512584e-08 -2.9472189414e-09 2.0999997188e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 3 -- 1 RMS =3.1724121398205858e-07 -Step (Outer -- Inner) = 3 -- 2 RMS =1.0932990938715768e+00 -Step (Outer -- Inner) = 3 -- 3 RMS =8.9693073659779590e-02 -Step (Outer -- Inner) = 3 -- 4 RMS =1.1083475329604932e-03 -Step (Outer -- Inner) = 3 -- 5 RMS =8.2818707612602224e-04 -Step (Outer -- Inner) = 3 -- 6 RMS =8.2805064774418749e-04 -Step (Outer -- Inner) = 3 -- 7 RMS =8.2786804124969067e-04 -Step (Outer -- Inner) = 3 -- 8 RMS =8.2754614949174068e-04 -Step (Outer -- Inner) = 3 -- 9 RMS =8.2667420469872868e-04 -Step (Outer -- Inner) = 3 -- 10 RMS =8.2059331756951224e-04 -Step (Outer -- Inner) = 3 -- 11 RMS =4.2264948378681680e-04 -Step (Outer -- Inner) = 3 -- 12 RMS =2.8322302318463648e-04 -Step (Outer -- Inner) = 3 -- 13 RMS =2.8311214651202920e-04 -Step (Outer -- Inner) = 3 -- 14 RMS =2.8280800296608745e-04 -Step (Outer -- Inner) = 3 -- 15 RMS =2.8065080582844246e-04 -Step (Outer -- Inner) = 3 -- 16 RMS =1.4847991737015843e-04 -Step (Outer -- Inner) = 3 -- 17 RMS =1.0138145703228227e-04 -Step (Outer -- Inner) = 3 -- 18 RMS =1.0133749648277036e-04 -Step (Outer -- Inner) = 3 -- 19 RMS =1.0120674490672272e-04 -Step (Outer -- Inner) = 3 -- 20 RMS =1.0004110070402456e-04 -Step (Outer -- Inner) = 3 -- 21 RMS =7.3659500716594754e-05 -Step (Outer -- Inner) = 3 -- 22 RMS =6.0885043668439515e-05 -Step (Outer -- Inner) = 3 -- 23 RMS =5.9864859661976873e-05 -Step (Outer -- Inner) = 3 -- 24 RMS =4.8036308058560275e-05 -Step (Outer -- Inner) = 3 -- 25 RMS =3.8890635220169971e-05 -Step (Outer -- Inner) = 3 -- 26 RMS =3.2071815930900784e-05 -Step (Outer -- Inner) = 3 -- 27 RMS =2.5732495012808762e-05 -Step (Outer -- Inner) = 3 -- 28 RMS =2.1850264984433717e-05 -Step (Outer -- Inner) = 3 -- 29 RMS =4.0689435068480123e-06 -Step (Outer -- Inner) = 3 -- 30 RMS =6.6995155963167390e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 3 -- 1 RMS = 1.3649035421e-07 +Step (Outer -- Inner) = 3 -- 2 RMS = 1.0932874740e+00 +Step (Outer -- Inner) = 3 -- 3 RMS = 8.9701967780e-02 +Step (Outer -- Inner) = 3 -- 4 RMS = 8.8416086456e-04 +Step (Outer -- Inner) = 3 -- 5 RMS = 8.2636870402e-04 +Step (Outer -- Inner) = 3 -- 6 RMS = 8.2597884695e-04 +Step (Outer -- Inner) = 3 -- 7 RMS = 8.2508168505e-04 +Step (Outer -- Inner) = 3 -- 8 RMS = 8.1865169126e-04 +Step (Outer -- Inner) = 3 -- 9 RMS = 6.2171093378e-04 +Step (Outer -- Inner) = 3 -- 10 RMS = 5.2104579549e-04 +Step (Outer -- Inner) = 3 -- 11 RMS = 5.1984578114e-04 +Step (Outer -- Inner) = 3 -- 12 RMS = 4.9030816480e-04 +Step (Outer -- Inner) = 3 -- 13 RMS = 3.9379479884e-04 +Step (Outer -- Inner) = 3 -- 14 RMS = 3.8940227933e-04 +Step (Outer -- Inner) = 3 -- 15 RMS = 2.7770883011e-04 +Step (Outer -- Inner) = 3 -- 16 RMS = 2.2628844256e-04 +Step (Outer -- Inner) = 3 -- 17 RMS = 2.2437841326e-04 +Step (Outer -- Inner) = 3 -- 18 RMS = 1.3613652414e-04 +Step (Outer -- Inner) = 3 -- 19 RMS = 1.0106703482e-04 +Step (Outer -- Inner) = 3 -- 20 RMS = 1.0098517940e-04 +Step (Outer -- Inner) = 3 -- 21 RMS = 1.0055992058e-04 +Step (Outer -- Inner) = 3 -- 22 RMS = 5.5477399837e-05 +Step (Outer -- Inner) = 3 -- 23 RMS = 1.8762990682e-05 +Step (Outer -- Inner) = 3 -- 24 RMS = 1.8751343251e-05 +Step (Outer -- Inner) = 3 -- 25 RMS = 1.8712784466e-05 +Step (Outer -- Inner) = 3 -- 26 RMS = 1.7770256784e-05 +Step (Outer -- Inner) = 3 -- 27 RMS = 1.4951736955e-05 +Step (Outer -- Inner) = 3 -- 28 RMS = 1.4848385426e-05 +Step (Outer -- Inner) = 3 -- 29 RMS = 7.7217394197e-06 +Step (Outer -- Inner) = 3 -- 30 RMS = 5.1401481635e-06 +Step (Outer -- Inner) = 3 -- 31 RMS = 5.1382384865e-06 +Step (Outer -- Inner) = 3 -- 32 RMS = 5.1332057407e-06 +Step (Outer -- Inner) = 3 -- 33 RMS = 5.1011143379e-06 +Step (Outer -- Inner) = 3 -- 34 RMS = 1.6439784967e-06 +Step (Outer -- Inner) = 3 -- 35 RMS = 8.0219593988e-07 +Step (Outer -- Inner) = 3 -- 36 RMS = 8.0196180445e-07 +Step (Outer -- Inner) = 3 -- 37 RMS = 8.0151777367e-07 +Step (Outer -- Inner) = 3 -- 38 RMS = 7.9996067740e-07 +Step (Outer -- Inner) = 3 -- 39 RMS = 7.7072697325e-07 +Step (Outer -- Inner) = 3 -- 40 RMS = 6.4513902164e-07 +Step (Outer -- Inner) = 3 -- 41 RMS = 6.1239662168e-07 +Step (Outer -- Inner) = 3 -- 42 RMS = 4.9388909940e-07 +Step (Outer -- Inner) = 3 -- 43 RMS = 4.8394318410e-07 +Step (Outer -- Inner) = 3 -- 44 RMS = 3.8801391488e-07 +Step (Outer -- Inner) = 3 -- 45 RMS = 2.9173889603e-07 +Step (Outer -- Inner) = 3 -- 46 RMS = 2.4328782013e-07 +Step (Outer -- Inner) = 3 -- 47 RMS = 2.3666212155e-07 +Step (Outer -- Inner) = 3 -- 48 RMS = 1.9463231766e-07 +Step (Outer -- Inner) = 3 -- 49 RMS = 5.1893387863e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -5.3738848926732779e-09 -1.1037760811070373e-09 2.0999998864987299e+00 --5.3436085141123769e-09 1.0957709713744210e-09 2.0999998817303278e+00 +ATOM 1 -1.7838722603e-08 3.3811818696e-10 2.1000000612e+00 +ATOM 2 1.7709666615e-08 -3.2432863831e-10 2.0999998915e+00 Inner optimization for lambda ends. =============================================================================== - GE4 -6.818623e+03 -3.057322e-01 5.441e-02 1.514e+01 + GE4 -6.818623e+03 -3.057178e-01 5.445e-02 1.050e+01 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -1.9368929798625908e-10 -1.2720481816851961e-10 -1.8215521589111452e-02 --1.9234161653595574e-10 1.2635343561460071e-10 -1.8215516719048475e-02 +ATOM 1 2.2104329934e-11 2.5194217894e-12 -1.8215632063e-02 +ATOM 2 -2.7038370589e-11 -2.7633280647e-12 -1.8215632078e-02 initial spin: -5.6062599838602060e-07 -3.6760365280644551e-07 2.0999927865719541e+00 --5.5639337674826751e-07 3.6503787335876637e-07 2.1000068126355549e+00 +ATOM 1 7.1805998689e-08 7.8087196979e-09 2.0999996898e+00 +ATOM 2 -7.1357070424e-08 -7.7620135810e-09 2.0999996526e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 4 -- 1 RMS =4.0689435068480123e-06 -Step (Outer -- Inner) = 4 -- 2 RMS =2.2452884625899225e-01 -Step (Outer -- Inner) = 4 -- 3 RMS =1.7331916298828629e-03 -Step (Outer -- Inner) = 4 -- 4 RMS =1.6613405917386770e-03 -Step (Outer -- Inner) = 4 -- 5 RMS =1.6594752071578745e-03 -Step (Outer -- Inner) = 4 -- 6 RMS =1.6485718553113377e-03 -Step (Outer -- Inner) = 4 -- 7 RMS =1.2517928546447524e-03 -Step (Outer -- Inner) = 4 -- 8 RMS =1.0409047645325443e-03 -Step (Outer -- Inner) = 4 -- 9 RMS =1.0396486890549611e-03 -Step (Outer -- Inner) = 4 -- 10 RMS =1.0298797743898045e-03 -Step (Outer -- Inner) = 4 -- 11 RMS =7.0397218834058605e-04 -Step (Outer -- Inner) = 4 -- 12 RMS =5.6026197563043142e-04 -Step (Outer -- Inner) = 4 -- 13 RMS =5.5916752037252627e-04 -Step (Outer -- Inner) = 4 -- 14 RMS =5.4226143526429221e-04 -Step (Outer -- Inner) = 4 -- 15 RMS =4.4049724749171748e-04 -Step (Outer -- Inner) = 4 -- 16 RMS =1.0283235083969843e-04 -Step (Outer -- Inner) = 4 -- 17 RMS =6.6006650082307045e-07 -Step (Outer -- Inner) = 4 -- 18 RMS =6.4777296524615184e-07 -Step (Outer -- Inner) = 4 -- 19 RMS =5.1517604656833538e-07 -Step (Outer -- Inner) = 4 -- 20 RMS =4.2893606207320909e-07 -Step (Outer -- Inner) = 4 -- 21 RMS =4.2879575044994249e-07 -Step (Outer -- Inner) = 4 -- 22 RMS =4.2825127615356883e-07 -Step (Outer -- Inner) = 4 -- 23 RMS =4.2357677691758538e-07 -Step (Outer -- Inner) = 4 -- 24 RMS =3.1876625530947943e-07 -Step (Outer -- Inner) = 4 -- 25 RMS =2.6603484529211149e-07 -Step (Outer -- Inner) = 4 -- 26 RMS =2.6204426184543230e-07 -Step (Outer -- Inner) = 4 -- 27 RMS =2.0713924424324173e-07 -Step (Outer -- Inner) = 4 -- 28 RMS =1.7220452556184177e-07 -Step (Outer -- Inner) = 4 -- 29 RMS =9.7555725923835951e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 4 -- 1 RMS = 1.9463231766e-07 +Step (Outer -- Inner) = 4 -- 2 RMS = 2.2451354964e-01 +Step (Outer -- Inner) = 4 -- 3 RMS = 1.6756507862e-03 +Step (Outer -- Inner) = 4 -- 4 RMS = 4.9226725601e-04 +Step (Outer -- Inner) = 4 -- 5 RMS = 1.4383611619e-04 +Step (Outer -- Inner) = 4 -- 6 RMS = 1.4375948306e-04 +Step (Outer -- Inner) = 4 -- 7 RMS = 1.4362294155e-04 +Step (Outer -- Inner) = 4 -- 8 RMS = 1.4293199634e-04 +Step (Outer -- Inner) = 4 -- 9 RMS = 5.4388839166e-05 +Step (Outer -- Inner) = 4 -- 10 RMS = 2.8212571160e-05 +Step (Outer -- Inner) = 4 -- 11 RMS = 2.8205149063e-05 +Step (Outer -- Inner) = 4 -- 12 RMS = 2.8192500133e-05 +Step (Outer -- Inner) = 4 -- 13 RMS = 2.8157560083e-05 +Step (Outer -- Inner) = 4 -- 14 RMS = 2.7870133278e-05 +Step (Outer -- Inner) = 4 -- 15 RMS = 2.0349249899e-05 +Step (Outer -- Inner) = 4 -- 16 RMS = 1.6754306347e-05 +Step (Outer -- Inner) = 4 -- 17 RMS = 1.6652966039e-05 +Step (Outer -- Inner) = 4 -- 18 RMS = 3.2158999659e-06 +Step (Outer -- Inner) = 4 -- 19 RMS = 1.2588457284e-06 +Step (Outer -- Inner) = 4 -- 20 RMS = 1.2583854075e-06 +Step (Outer -- Inner) = 4 -- 21 RMS = 1.2575547074e-06 +Step (Outer -- Inner) = 4 -- 22 RMS = 1.2545045932e-06 +Step (Outer -- Inner) = 4 -- 23 RMS = 1.1522989103e-06 +Step (Outer -- Inner) = 4 -- 24 RMS = 9.1577305587e-07 +Step (Outer -- Inner) = 4 -- 25 RMS = 9.1382971774e-07 +Step (Outer -- Inner) = 4 -- 26 RMS = 8.7844005736e-07 +Step (Outer -- Inner) = 4 -- 27 RMS = 7.1137535003e-07 +Step (Outer -- Inner) = 4 -- 28 RMS = 6.2897333374e-07 +Step (Outer -- Inner) = 4 -- 29 RMS = 4.4971339204e-07 +Step (Outer -- Inner) = 4 -- 30 RMS = 4.4880575769e-07 +Step (Outer -- Inner) = 4 -- 31 RMS = 4.3497296581e-07 +Step (Outer -- Inner) = 4 -- 32 RMS = 3.4673269121e-07 +Step (Outer -- Inner) = 4 -- 33 RMS = 6.2123005156e-09 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -9.8084801853951672e-08 -4.9225399958116266e-08 2.0999998991849020e+00 --9.7547488605189864e-08 4.8902511318901966e-08 2.0999998483810782e+00 +ATOM 1 -2.6474080148e-09 6.1492477888e-10 2.1000000112e+00 +ATOM 2 2.6294694045e-09 -6.0921757911e-10 2.0999999904e+00 Inner optimization for lambda ends. =============================================================================== - GE5 -6.818741e+03 -1.181052e-01 1.351e-02 1.538e+01 + GE5 -6.818741e+03 -1.181125e-01 1.356e-02 8.566e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --2.2144502712565990e-11 1.0708781282463847e-11 -3.3708042414443608e-03 -2.2086824465676784e-11 -1.0429850680763428e-11 -3.3708042176414273e-03 +ATOM 1 -5.8269269452e-11 -9.2279862212e-13 -3.3715937008e-03 +ATOM 2 3.6794002613e-11 9.3300943881e-12 -3.3715937200e-03 initial spin: --6.3900722449691375e-08 3.0572555324444945e-08 2.0999996994791723e+00 -6.3553135679350520e-08 -3.0366702726309710e-08 2.0999997213703128e+00 +ATOM 1 -1.3724331175e-07 -1.4716732149e-08 2.0999994372e+00 +ATOM 2 1.3642160546e-07 1.4648963189e-08 2.0999993945e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 5 -- 1 RMS =1.7220452556184177e-07 -Step (Outer -- Inner) = 5 -- 2 RMS =6.3236586182363400e-03 -Step (Outer -- Inner) = 5 -- 3 RMS =9.2479588585607424e-06 -Step (Outer -- Inner) = 5 -- 4 RMS =3.1346402130742226e-06 -Step (Outer -- Inner) = 5 -- 5 RMS =3.1329593864785912e-06 -Step (Outer -- Inner) = 5 -- 6 RMS =3.1313686185808631e-06 -Step (Outer -- Inner) = 5 -- 7 RMS =3.1264053786347323e-06 -Step (Outer -- Inner) = 5 -- 8 RMS =3.0592396470440722e-06 -Step (Outer -- Inner) = 5 -- 9 RMS =2.6356664331855516e-06 -Step (Outer -- Inner) = 5 -- 10 RMS =5.3303426973733607e-07 -Step (Outer -- Inner) = 5 -- 11 RMS =1.6422066224040631e-07 -Step (Outer -- Inner) = 5 -- 12 RMS =1.6415711993452024e-07 -Step (Outer -- Inner) = 5 -- 13 RMS =1.6395432707871438e-07 -Step (Outer -- Inner) = 5 -- 14 RMS =1.6233062402346680e-07 -Step (Outer -- Inner) = 5 -- 15 RMS =1.3615406026196225e-07 -Step (Outer -- Inner) = 5 -- 16 RMS =1.1890732078064157e-07 -Step (Outer -- Inner) = 5 -- 17 RMS =9.2715052367754121e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 5 -- 1 RMS = 3.4673269121e-07 +Step (Outer -- Inner) = 5 -- 2 RMS = 6.3260264260e-03 +Step (Outer -- Inner) = 5 -- 3 RMS = 9.5837152149e-06 +Step (Outer -- Inner) = 5 -- 4 RMS = 3.1147426207e-06 +Step (Outer -- Inner) = 5 -- 5 RMS = 3.1134024506e-06 +Step (Outer -- Inner) = 5 -- 6 RMS = 3.1112973071e-06 +Step (Outer -- Inner) = 5 -- 7 RMS = 3.1041546373e-06 +Step (Outer -- Inner) = 5 -- 8 RMS = 2.8707676633e-06 +Step (Outer -- Inner) = 5 -- 9 RMS = 2.3377667957e-06 +Step (Outer -- Inner) = 5 -- 10 RMS = 2.3331910213e-06 +Step (Outer -- Inner) = 5 -- 11 RMS = 2.2582814912e-06 +Step (Outer -- Inner) = 5 -- 12 RMS = 1.8510544338e-06 +Step (Outer -- Inner) = 5 -- 13 RMS = 1.2063541884e-06 +Step (Outer -- Inner) = 5 -- 14 RMS = 5.3730972181e-07 +Step (Outer -- Inner) = 5 -- 15 RMS = 5.3701373107e-07 +Step (Outer -- Inner) = 5 -- 16 RMS = 5.3605415769e-07 +Step (Outer -- Inner) = 5 -- 17 RMS = 5.2150148730e-07 +Step (Outer -- Inner) = 5 -- 18 RMS = 4.3771238094e-07 +Step (Outer -- Inner) = 5 -- 19 RMS = 1.9200939124e-07 +Step (Outer -- Inner) = 5 -- 20 RMS = 4.4561425922e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -1.0433369990945337e-07 -5.5891428750728237e-08 2.0999999163717691e+00 --1.0375610839323327e-07 5.5519942365354366e-08 2.0999998706723626e+00 +ATOM 1 1.9930627139e-09 2.1632649145e-10 2.0999999226e+00 +ATOM 2 -1.9835415684e-09 -2.1377092777e-10 2.0999999231e+00 Inner optimization for lambda ends. =============================================================================== - GE6 -6.818751e+03 -1.074919e-02 9.828e-03 1.335e+01 + GE6 -6.818751e+03 -1.075028e-02 9.851e-03 7.004e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -1.0739456127461556e-11 -6.1091443860664036e-12 -2.9456090974350926e-03 --1.0285171418353880e-11 5.8737933882993369e-12 -2.9456091564312240e-03 +ATOM 1 -1.0150755491e-10 -9.6119150947e-12 -2.9462258027e-03 +ATOM 2 9.1020043339e-11 1.1026596577e-11 -2.9462259124e-03 initial spin: -3.0328585444360330e-08 -1.7306334125403622e-08 2.0999998002262896e+00 --3.0157734866261143e-08 1.7189522456606901e-08 2.0999997938450359e+00 +ATOM 1 -2.7942273367e-07 -2.9851150123e-08 2.1000000727e+00 +ATOM 2 2.7771589040e-07 2.9731849025e-08 2.0999997572e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 6 -- 1 RMS =1.1890732078064157e-07 -Step (Outer -- Inner) = 6 -- 2 RMS =2.5721493588473681e-04 -Step (Outer -- Inner) = 6 -- 3 RMS =6.0294628738963714e-05 -Step (Outer -- Inner) = 6 -- 4 RMS =1.3788845940737525e-05 -Step (Outer -- Inner) = 6 -- 5 RMS =1.3776840205730923e-05 -Step (Outer -- Inner) = 6 -- 6 RMS =1.3746006700306080e-05 -Step (Outer -- Inner) = 6 -- 7 RMS =1.2807174733122947e-05 -Step (Outer -- Inner) = 6 -- 8 RMS =1.0812191348677005e-05 -Step (Outer -- Inner) = 6 -- 9 RMS =1.0796526956845914e-05 -Step (Outer -- Inner) = 6 -- 10 RMS =1.0636572677576441e-05 -Step (Outer -- Inner) = 6 -- 11 RMS =8.5471192091513406e-06 -Step (Outer -- Inner) = 6 -- 12 RMS =7.1232671149572192e-06 -Step (Outer -- Inner) = 6 -- 13 RMS =4.9898252231252327e-06 -Step (Outer -- Inner) = 6 -- 14 RMS =4.0232083506393818e-06 -Step (Outer -- Inner) = 6 -- 15 RMS =4.0144532089992811e-06 -Step (Outer -- Inner) = 6 -- 16 RMS =3.8647750648369617e-06 -Step (Outer -- Inner) = 6 -- 17 RMS =3.1218098514130465e-06 -Step (Outer -- Inner) = 6 -- 18 RMS =2.8369973163872166e-06 -Step (Outer -- Inner) = 6 -- 19 RMS =2.0957372019457032e-06 -Step (Outer -- Inner) = 6 -- 20 RMS =2.0888243857995407e-06 -Step (Outer -- Inner) = 6 -- 21 RMS =1.9206297887994025e-06 -Step (Outer -- Inner) = 6 -- 22 RMS =1.4197052351705496e-06 -Step (Outer -- Inner) = 6 -- 23 RMS =1.4109133373049578e-06 -Step (Outer -- Inner) = 6 -- 24 RMS =3.3646314554803160e-07 -Step (Outer -- Inner) = 6 -- 25 RMS =8.4411599297635704e-09 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 6 -- 1 RMS = 1.9200939124e-07 +Step (Outer -- Inner) = 6 -- 2 RMS = 2.6210492166e-04 +Step (Outer -- Inner) = 6 -- 3 RMS = 2.0088686054e-05 +Step (Outer -- Inner) = 6 -- 4 RMS = 1.5129339831e-06 +Step (Outer -- Inner) = 6 -- 5 RMS = 1.5015968064e-06 +Step (Outer -- Inner) = 6 -- 6 RMS = 1.3477478258e-06 +Step (Outer -- Inner) = 6 -- 7 RMS = 1.2300367080e-06 +Step (Outer -- Inner) = 6 -- 8 RMS = 1.2245593204e-06 +Step (Outer -- Inner) = 6 -- 9 RMS = 1.6773112333e-07 +Step (Outer -- Inner) = 6 -- 10 RMS = 3.8404653918e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -3.5720893460074909e-11 3.8892906961755536e-11 2.1000000188659858e+00 --3.6558849714872054e-11 -3.6528593491470709e-11 2.0999999915390184e+00 +ATOM 1 -3.1868883782e-10 2.1073983736e-11 2.0999999332e+00 +ATOM 2 2.5599922447e-10 -2.3414125104e-11 2.0999999338e+00 Inner optimization for lambda ends. =============================================================================== - GE7 -6.818763e+03 -1.131640e-02 4.352e-03 1.460e+01 + GE7 -6.818763e+03 -1.130370e-02 4.372e-03 5.796e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -1.0110468296675849e-11 -5.9398400959558000e-13 -2.9283902923622203e-03 --1.1675495620258863e-11 1.8212008459000753e-12 -2.9283900830191344e-03 +ATOM 1 1.1274294007e-10 6.9996574362e-12 -2.9286815964e-03 +ATOM 2 -3.5378609589e-11 -1.8118655316e-12 -2.9286817603e-03 initial spin: -3.1479914109870312e-08 -3.4889597638927406e-09 2.1000005794949237e+00 --3.1329917740056120e-08 3.4810210995876509e-09 2.0999994156769008e+00 +ATOM 1 2.0456547344e-07 1.1646302192e-08 2.1000001267e+00 +ATOM 2 -2.0347280884e-07 -1.1618497993e-08 2.0999997369e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 7 -- 1 RMS =3.3646314554803160e-07 -Step (Outer -- Inner) = 7 -- 2 RMS =8.5504031842287981e-04 -Step (Outer -- Inner) = 7 -- 3 RMS =7.6947078025550980e-05 -Step (Outer -- Inner) = 7 -- 4 RMS =6.6195773268686706e-06 -Step (Outer -- Inner) = 7 -- 5 RMS =6.5803460099001113e-06 -Step (Outer -- Inner) = 7 -- 6 RMS =5.3157598731501929e-06 -Step (Outer -- Inner) = 7 -- 7 RMS =4.4792224772027309e-06 -Step (Outer -- Inner) = 7 -- 8 RMS =4.4768973257310350e-06 -Step (Outer -- Inner) = 7 -- 9 RMS =4.4695897761005620e-06 -Step (Outer -- Inner) = 7 -- 10 RMS =4.3758709127956776e-06 -Step (Outer -- Inner) = 7 -- 11 RMS =3.6480323278732055e-06 -Step (Outer -- Inner) = 7 -- 12 RMS =2.1284588325945784e-06 -Step (Outer -- Inner) = 7 -- 13 RMS =1.5355104438335285e-06 -Step (Outer -- Inner) = 7 -- 14 RMS =1.5346659970007260e-06 -Step (Outer -- Inner) = 7 -- 15 RMS =1.5320554152206911e-06 -Step (Outer -- Inner) = 7 -- 16 RMS =1.4997650760588855e-06 -Step (Outer -- Inner) = 7 -- 17 RMS =1.2008111804831754e-06 -Step (Outer -- Inner) = 7 -- 18 RMS =8.8437509801225216e-07 -Step (Outer -- Inner) = 7 -- 19 RMS =7.3027183410049773e-07 -Step (Outer -- Inner) = 7 -- 20 RMS =7.1859766017830189e-07 -Step (Outer -- Inner) = 7 -- 21 RMS =5.6936588880135154e-07 -Step (Outer -- Inner) = 7 -- 22 RMS =4.6841955511104219e-07 -Step (Outer -- Inner) = 7 -- 23 RMS =3.4253325469537946e-07 -Step (Outer -- Inner) = 7 -- 24 RMS =2.8168767407858391e-07 -Step (Outer -- Inner) = 7 -- 25 RMS =2.7989163860888134e-07 -Step (Outer -- Inner) = 7 -- 26 RMS =7.9807668919446359e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 7 -- 1 RMS = 1.6773112333e-07 +Step (Outer -- Inner) = 7 -- 2 RMS = 8.4318234360e-04 +Step (Outer -- Inner) = 7 -- 3 RMS = 2.2537003083e-05 +Step (Outer -- Inner) = 7 -- 4 RMS = 5.8256052034e-07 +Step (Outer -- Inner) = 7 -- 5 RMS = 5.6670450365e-07 +Step (Outer -- Inner) = 7 -- 6 RMS = 5.3873833868e-07 +Step (Outer -- Inner) = 7 -- 7 RMS = 5.1008443468e-07 +Step (Outer -- Inner) = 7 -- 8 RMS = 4.4330325383e-07 +Step (Outer -- Inner) = 7 -- 9 RMS = 4.4224812073e-07 +Step (Outer -- Inner) = 7 -- 10 RMS = 4.1312295652e-07 +Step (Outer -- Inner) = 7 -- 11 RMS = 3.3136783224e-07 +Step (Outer -- Inner) = 7 -- 12 RMS = 3.2959257394e-07 +Step (Outer -- Inner) = 7 -- 13 RMS = 4.0764029540e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --5.9378577725240600e-08 1.6284970326784673e-08 2.1000001716326544e+00 -5.9032775460818667e-08 -1.6161202392908266e-08 2.0999999650608059e+00 +ATOM 1 3.4953149571e-08 1.3786282737e-09 2.0999999327e+00 +ATOM 2 -3.4707581907e-08 -1.3827639021e-09 2.1000000549e+00 Inner optimization for lambda ends. =============================================================================== - GE8 -6.818764e+03 -1.098971e-03 4.092e-03 1.492e+01 + GE8 -6.818764e+03 -1.110652e-03 4.122e-03 6.156e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -1.2592875692045144e-11 -3.7723579470992080e-12 -2.9857386477856285e-03 --1.0971987403412744e-11 2.0816372210180939e-12 -2.9857391972793867e-03 +ATOM 1 3.0329702553e-11 8.3773229126e-12 -2.9852332824e-03 +ATOM 2 5.3723597703e-12 8.0973260477e-12 -2.9852331619e-03 initial spin: -3.4103836604679906e-08 -8.4822037792694889e-09 2.1000003650144028e+00 --3.3901817255396738e-08 8.4138604341187422e-09 2.1000005782260081e+00 +ATOM 1 2.3709081102e-08 -6.9472287432e-10 2.1000004317e+00 +ATOM 2 -2.3649056364e-08 7.1490030755e-10 2.1000006814e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 8 -- 1 RMS =2.7989163860888134e-07 -Step (Outer -- Inner) = 8 -- 2 RMS =1.0054653598847258e-02 -Step (Outer -- Inner) = 8 -- 3 RMS =1.0516692278163978e-03 -Step (Outer -- Inner) = 8 -- 4 RMS =1.1496355329178967e-04 -Step (Outer -- Inner) = 8 -- 5 RMS =1.1454135527722053e-04 -Step (Outer -- Inner) = 8 -- 6 RMS =7.9334387445324951e-05 -Step (Outer -- Inner) = 8 -- 7 RMS =4.7215179699547568e-05 -Step (Outer -- Inner) = 8 -- 8 RMS =4.7204506007450192e-05 -Step (Outer -- Inner) = 8 -- 9 RMS =4.7187624912650165e-05 -Step (Outer -- Inner) = 8 -- 10 RMS =4.7147834486785670e-05 -Step (Outer -- Inner) = 8 -- 11 RMS =4.6945224113945547e-05 -Step (Outer -- Inner) = 8 -- 12 RMS =2.5940246417813213e-05 -Step (Outer -- Inner) = 8 -- 13 RMS =8.7563939390945516e-06 -Step (Outer -- Inner) = 8 -- 14 RMS =8.7500409837516835e-06 -Step (Outer -- Inner) = 8 -- 15 RMS =8.7249310903231566e-06 -Step (Outer -- Inner) = 8 -- 16 RMS =7.0836917326524463e-06 -Step (Outer -- Inner) = 8 -- 17 RMS =4.7755974534986759e-06 -Step (Outer -- Inner) = 8 -- 18 RMS =4.7739929677492099e-06 -Step (Outer -- Inner) = 8 -- 19 RMS =4.7676651573284038e-06 -Step (Outer -- Inner) = 8 -- 20 RMS =4.7137762153098433e-06 -Step (Outer -- Inner) = 8 -- 21 RMS =3.3239406630643549e-06 -Step (Outer -- Inner) = 8 -- 22 RMS =2.6990801245817694e-06 -Step (Outer -- Inner) = 8 -- 23 RMS =2.6826754654712332e-06 -Step (Outer -- Inner) = 8 -- 24 RMS =2.9946596284299078e-07 -Step (Outer -- Inner) = 8 -- 25 RMS =9.8018163413687457e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 8 -- 1 RMS = 3.2959257394e-07 +Step (Outer -- Inner) = 8 -- 2 RMS = 1.0030424349e-02 +Step (Outer -- Inner) = 8 -- 3 RMS = 6.2658796273e-05 +Step (Outer -- Inner) = 8 -- 4 RMS = 9.2589492539e-06 +Step (Outer -- Inner) = 8 -- 5 RMS = 9.2419593008e-06 +Step (Outer -- Inner) = 8 -- 6 RMS = 9.1503172782e-06 +Step (Outer -- Inner) = 8 -- 7 RMS = 8.2938394402e-06 +Step (Outer -- Inner) = 8 -- 8 RMS = 7.3681371488e-06 +Step (Outer -- Inner) = 8 -- 9 RMS = 6.2983979650e-06 +Step (Outer -- Inner) = 8 -- 10 RMS = 5.5040690151e-06 +Step (Outer -- Inner) = 8 -- 11 RMS = 2.1362873777e-06 +Step (Outer -- Inner) = 8 -- 12 RMS = 1.1642881202e-06 +Step (Outer -- Inner) = 8 -- 13 RMS = 1.1639805163e-06 +Step (Outer -- Inner) = 8 -- 14 RMS = 1.1634377747e-06 +Step (Outer -- Inner) = 8 -- 15 RMS = 1.1618777845e-06 +Step (Outer -- Inner) = 8 -- 16 RMS = 1.1479306618e-06 +Step (Outer -- Inner) = 8 -- 17 RMS = 8.6615745502e-07 +Step (Outer -- Inner) = 8 -- 18 RMS = 7.2394713953e-07 +Step (Outer -- Inner) = 8 -- 19 RMS = 7.0291834424e-07 +Step (Outer -- Inner) = 8 -- 20 RMS = 5.7634078810e-07 +Step (Outer -- Inner) = 8 -- 21 RMS = 1.3339086387e-07 +Step (Outer -- Inner) = 8 -- 22 RMS = 1.9567388357e-09 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -8.7456048850892592e-11 3.0315807749351261e-11 2.0999998289466877e+00 --8.6627136877613146e-11 -3.0434430426612510e-11 2.0999998315182222e+00 +ATOM 1 1.7316475194e-10 7.3917031077e-11 2.0999999966e+00 +ATOM 2 -1.6510758556e-10 -7.4804852171e-11 2.0999999967e+00 Inner optimization for lambda ends. =============================================================================== - GE9 -6.818766e+03 -1.781773e-03 1.076e-03 1.458e+01 + GE9 -6.818766e+03 -1.770936e-03 1.093e-03 7.244e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --1.0207248792177503e-11 5.0266440037568774e-12 -2.3137343902994772e-03 --1.8630694764495856e-11 1.2796803923216269e-11 -2.3137236881198087e-03 +ATOM 1 -3.2382362742e-11 2.2981817938e-11 -2.3148159233e-03 +ATOM 2 -4.7040146080e-11 1.6019877139e-11 -2.3148166382e-03 initial spin: -1.4726514991367031e-08 -1.1876688786228681e-08 2.1000003148424176e+00 --1.4668921862610691e-08 1.1813450850959569e-08 2.0999993380024407e+00 +ATOM 1 1.7364578301e-08 9.5969835532e-09 2.1000002243e+00 +ATOM 2 -1.7299313820e-08 -9.5600620644e-09 2.0999997641e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 9 -- 1 RMS =2.9946596284299078e-07 -Step (Outer -- Inner) = 9 -- 2 RMS =1.1341556096826720e-04 -Step (Outer -- Inner) = 9 -- 3 RMS =1.1074922571105372e-04 -Step (Outer -- Inner) = 9 -- 4 RMS =1.0990675398116018e-04 -Step (Outer -- Inner) = 9 -- 5 RMS =9.7518859543989136e-05 -Step (Outer -- Inner) = 9 -- 6 RMS =8.8029013851856084e-05 -Step (Outer -- Inner) = 9 -- 7 RMS =7.7164523953169000e-05 -Step (Outer -- Inner) = 9 -- 8 RMS =5.8097641992081623e-05 -Step (Outer -- Inner) = 9 -- 9 RMS =5.8053963165811276e-05 -Step (Outer -- Inner) = 9 -- 10 RMS =5.7854841630150316e-05 -Step (Outer -- Inner) = 9 -- 11 RMS =4.7332410469700547e-05 -Step (Outer -- Inner) = 9 -- 12 RMS =3.0082970440030168e-05 -Step (Outer -- Inner) = 9 -- 13 RMS =3.0054579856888634e-05 -Step (Outer -- Inner) = 9 -- 14 RMS =2.9900237580452807e-05 -Step (Outer -- Inner) = 9 -- 15 RMS =8.3483142807868914e-06 -Step (Outer -- Inner) = 9 -- 16 RMS =3.7013779160607991e-07 -Step (Outer -- Inner) = 9 -- 17 RMS =3.5117777851321566e-07 -Step (Outer -- Inner) = 9 -- 18 RMS =3.2383201735039976e-07 -Step (Outer -- Inner) = 9 -- 19 RMS =3.2333044653364415e-07 -Step (Outer -- Inner) = 9 -- 20 RMS =3.1695009243405648e-07 -Step (Outer -- Inner) = 9 -- 21 RMS =2.7615439710812297e-07 -Step (Outer -- Inner) = 9 -- 22 RMS =4.6553079046169280e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 9 -- 1 RMS = 1.3339086387e-07 +Step (Outer -- Inner) = 9 -- 2 RMS = 2.5127419984e-04 +Step (Outer -- Inner) = 9 -- 3 RMS = 7.8969058743e-05 +Step (Outer -- Inner) = 9 -- 4 RMS = 2.4333779463e-05 +Step (Outer -- Inner) = 9 -- 5 RMS = 2.4321462728e-05 +Step (Outer -- Inner) = 9 -- 6 RMS = 2.4298648750e-05 +Step (Outer -- Inner) = 9 -- 7 RMS = 2.4180003943e-05 +Step (Outer -- Inner) = 9 -- 8 RMS = 1.0270699574e-05 +Step (Outer -- Inner) = 9 -- 9 RMS = 5.7333263474e-06 +Step (Outer -- Inner) = 9 -- 10 RMS = 5.7317822721e-06 +Step (Outer -- Inner) = 9 -- 11 RMS = 5.7289439776e-06 +Step (Outer -- Inner) = 9 -- 12 RMS = 5.7201658130e-06 +Step (Outer -- Inner) = 9 -- 13 RMS = 5.6204251607e-06 +Step (Outer -- Inner) = 9 -- 14 RMS = 4.5874603690e-06 +Step (Outer -- Inner) = 9 -- 15 RMS = 3.6093684726e-06 +Step (Outer -- Inner) = 9 -- 16 RMS = 3.0503918434e-06 +Step (Outer -- Inner) = 9 -- 17 RMS = 2.0898174895e-06 +Step (Outer -- Inner) = 9 -- 18 RMS = 1.0291185118e-06 +Step (Outer -- Inner) = 9 -- 19 RMS = 1.0285791623e-06 +Step (Outer -- Inner) = 9 -- 20 RMS = 1.0268467431e-06 +Step (Outer -- Inner) = 9 -- 21 RMS = 1.0034342019e-06 +Step (Outer -- Inner) = 9 -- 22 RMS = 8.3612834547e-07 +Step (Outer -- Inner) = 9 -- 23 RMS = 3.2786979709e-07 +Step (Outer -- Inner) = 9 -- 24 RMS = 1.8536944252e-07 +Step (Outer -- Inner) = 9 -- 25 RMS = 1.8531743606e-07 +Step (Outer -- Inner) = 9 -- 26 RMS = 1.8521873802e-07 +Step (Outer -- Inner) = 9 -- 27 RMS = 1.8489927425e-07 +Step (Outer -- Inner) = 9 -- 28 RMS = 1.8078159185e-07 +Step (Outer -- Inner) = 9 -- 29 RMS = 1.4733430360e-07 +Step (Outer -- Inner) = 9 -- 30 RMS = 9.6761730113e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --7.8164170101921002e-09 2.3579595273711495e-09 2.0999999540141054e+00 -7.7817648082576457e-09 -2.3472122806006953e-09 2.1000001037097435e+00 +ATOM 1 -2.5272781613e-08 -1.3417550600e-08 2.1000002282e+00 +ATOM 2 2.5116521473e-08 1.3333358405e-08 2.1000000498e+00 Inner optimization for lambda ends. =============================================================================== - GE10 -6.818766e+03 6.022387e-05 1.183e-03 1.424e+01 + GE10 -6.818766e+03 -1.302798e-04 1.216e-03 8.200e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --3.2969099263903012e-11 2.1004118063045733e-11 -2.3212164867766304e-03 --4.3054435274662793e-11 2.3515683283274078e-11 -2.3211843055645246e-03 +ATOM 1 1.8143670902e-12 6.7808552718e-12 -2.3316188898e-03 +ATOM 2 -9.2998886415e-12 1.7733130563e-12 -2.3316204574e-03 initial spin: -2.2050822211923997e-08 -5.5492887140996566e-09 2.1000005604114520e+00 --2.1990559698539704e-08 5.5471024749256737e-09 2.1000003774587692e+00 +ATOM 1 1.2592442109e-08 6.7178100060e-09 2.1000001819e+00 +ATOM 2 -1.2514188358e-08 -6.6741081917e-09 2.1000003111e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 10 -- 1 RMS =2.7615439710812297e-07 -Step (Outer -- Inner) = 10 -- 2 RMS =1.3324189948465566e-04 -Step (Outer -- Inner) = 10 -- 3 RMS =1.3091569889942645e-04 -Step (Outer -- Inner) = 10 -- 4 RMS =1.0384428272103908e-04 -Step (Outer -- Inner) = 10 -- 5 RMS =7.5674353565136499e-05 -Step (Outer -- Inner) = 10 -- 6 RMS =7.5654166703299877e-05 -Step (Outer -- Inner) = 10 -- 7 RMS =7.5615657584879981e-05 -Step (Outer -- Inner) = 10 -- 8 RMS =7.5491847949163480e-05 -Step (Outer -- Inner) = 10 -- 9 RMS =7.4010324538342155e-05 -Step (Outer -- Inner) = 10 -- 10 RMS =5.9895566392777245e-05 -Step (Outer -- Inner) = 10 -- 11 RMS =4.5044514215909868e-05 -Step (Outer -- Inner) = 10 -- 12 RMS =3.7610913322687222e-05 -Step (Outer -- Inner) = 10 -- 13 RMS =3.6686182829455366e-05 -Step (Outer -- Inner) = 10 -- 14 RMS =3.0013909794185371e-05 -Step (Outer -- Inner) = 10 -- 15 RMS =1.4062220290424974e-05 -Step (Outer -- Inner) = 10 -- 16 RMS =8.8483401122219018e-06 -Step (Outer -- Inner) = 10 -- 17 RMS =8.8465671943431774e-06 -Step (Outer -- Inner) = 10 -- 18 RMS =8.8380084976311460e-06 -Step (Outer -- Inner) = 10 -- 19 RMS =8.7890109357867526e-06 -Step (Outer -- Inner) = 10 -- 20 RMS =2.9762975296909579e-07 -Step (Outer -- Inner) = 10 -- 21 RMS =6.6646001605798497e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 10 -- 1 RMS = 1.4733430360e-07 +Step (Outer -- Inner) = 10 -- 2 RMS = 1.5363894780e-03 +Step (Outer -- Inner) = 10 -- 3 RMS = 7.2774179269e-04 +Step (Outer -- Inner) = 10 -- 4 RMS = 3.4395204318e-04 +Step (Outer -- Inner) = 10 -- 5 RMS = 3.4386808887e-04 +Step (Outer -- Inner) = 10 -- 6 RMS = 3.4375260409e-04 +Step (Outer -- Inner) = 10 -- 7 RMS = 3.4351826468e-04 +Step (Outer -- Inner) = 10 -- 8 RMS = 3.4258394784e-04 +Step (Outer -- Inner) = 10 -- 9 RMS = 3.0938879025e-04 +Step (Outer -- Inner) = 10 -- 10 RMS = 2.3415820730e-04 +Step (Outer -- Inner) = 10 -- 11 RMS = 2.3363143819e-04 +Step (Outer -- Inner) = 10 -- 12 RMS = 2.2321878222e-04 +Step (Outer -- Inner) = 10 -- 13 RMS = 1.7859270524e-04 +Step (Outer -- Inner) = 10 -- 14 RMS = 1.6894121757e-04 +Step (Outer -- Inner) = 10 -- 15 RMS = 1.3244598515e-04 +Step (Outer -- Inner) = 10 -- 16 RMS = 1.2848661425e-04 +Step (Outer -- Inner) = 10 -- 17 RMS = 1.0278471473e-04 +Step (Outer -- Inner) = 10 -- 18 RMS = 1.9895675519e-06 +Step (Outer -- Inner) = 10 -- 19 RMS = 2.1642481445e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --5.8830643638768269e-10 1.5676999547491670e-10 2.1000001149734850e+00 -6.1464496301430667e-10 -1.6630257221255545e-10 2.1000001158898565e+00 +ATOM 1 -6.6211999915e-11 1.5037177043e-11 2.1000000378e+00 +ATOM 2 2.1094546445e-10 -7.3446233514e-11 2.1000000371e+00 Inner optimization for lambda ends. =============================================================================== - GE11 -6.818765e+03 5.249564e-05 1.254e-03 1.403e+01 + GE11 -6.818766e+03 -2.564242e-04 5.118e-04 6.864e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -5.5566420848003446e-11 -7.9330247067482654e-13 -2.3300727575810642e-03 --8.8560118002218323e-11 3.2026055715792680e-11 -2.3300575850214492e-03 +ATOM 1 -8.1872504563e-10 -6.4029745109e-10 -2.2289437520e-03 +ATOM 2 1.3311139013e-09 4.3587907018e-10 -2.2289540166e-03 initial spin: -2.1310155572540433e-07 -4.8583420981428072e-08 2.1000005703704638e+00 --2.1185519867779703e-07 4.8223018528010793e-08 2.0999996665368887e+00 +ATOM 1 -3.0446190011e-06 -1.5761424922e-06 2.0999995934e+00 +ATOM 2 3.0257679488e-06 1.5665289494e-06 2.1000004709e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 11 -- 1 RMS =2.9762975296909579e-07 -Step (Outer -- Inner) = 11 -- 2 RMS =2.2050689235423304e-03 -Step (Outer -- Inner) = 11 -- 3 RMS =1.1897233811068108e-03 -Step (Outer -- Inner) = 11 -- 4 RMS =6.3849590244905645e-04 -Step (Outer -- Inner) = 11 -- 5 RMS =6.3835996048566216e-04 -Step (Outer -- Inner) = 11 -- 6 RMS =6.3817285591995731e-04 -Step (Outer -- Inner) = 11 -- 7 RMS =6.3781118186492119e-04 -Step (Outer -- Inner) = 11 -- 8 RMS =6.3657628167481598e-04 -Step (Outer -- Inner) = 11 -- 9 RMS =6.1671024304352370e-04 -Step (Outer -- Inner) = 11 -- 10 RMS =5.0759854189246932e-04 -Step (Outer -- Inner) = 11 -- 11 RMS =3.0282952916855339e-04 -Step (Outer -- Inner) = 11 -- 12 RMS =1.1708782789959923e-04 -Step (Outer -- Inner) = 11 -- 13 RMS =1.1701848825550978e-04 -Step (Outer -- Inner) = 11 -- 14 RMS =1.1679602847404946e-04 -Step (Outer -- Inner) = 11 -- 15 RMS =1.1283249066847851e-04 -Step (Outer -- Inner) = 11 -- 16 RMS =9.5561421227310128e-05 -Step (Outer -- Inner) = 11 -- 17 RMS =8.9111384594062551e-05 -Step (Outer -- Inner) = 11 -- 18 RMS =7.0639646895221322e-05 -Step (Outer -- Inner) = 11 -- 19 RMS =7.0245062307447141e-05 -Step (Outer -- Inner) = 11 -- 20 RMS =8.3935345150755207e-06 -Step (Outer -- Inner) = 11 -- 21 RMS =9.2683304167229255e-07 -Step (Outer -- Inner) = 11 -- 22 RMS =9.2412334828567929e-07 -Step (Outer -- Inner) = 11 -- 23 RMS =8.9616160485125683e-07 -Step (Outer -- Inner) = 11 -- 24 RMS =8.2079727748780269e-07 -Step (Outer -- Inner) = 11 -- 25 RMS =8.1349102577867291e-07 -Step (Outer -- Inner) = 11 -- 26 RMS =6.5922677879449967e-07 -Step (Outer -- Inner) = 11 -- 27 RMS =5.6924661501036778e-07 -Step (Outer -- Inner) = 11 -- 28 RMS =5.5747379359853738e-07 -Step (Outer -- Inner) = 11 -- 29 RMS =4.6650577011107230e-07 -Step (Outer -- Inner) = 11 -- 30 RMS =2.6937273145329618e-07 -Step (Outer -- Inner) = 11 -- 31 RMS =1.9266977331413362e-07 -Step (Outer -- Inner) = 11 -- 32 RMS =1.9257833784783535e-07 -Step (Outer -- Inner) = 11 -- 33 RMS =1.9227660520245516e-07 -Step (Outer -- Inner) = 11 -- 34 RMS =1.8904023940992106e-07 -Step (Outer -- Inner) = 11 -- 35 RMS =1.4800144662030238e-07 -Step (Outer -- Inner) = 11 -- 36 RMS =1.2136113657085231e-07 -Step (Outer -- Inner) = 11 -- 37 RMS =8.6051099688606931e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 11 -- 1 RMS = 1.9895675519e-06 +Step (Outer -- Inner) = 11 -- 2 RMS = 5.3610235668e-04 +Step (Outer -- Inner) = 11 -- 3 RMS = 4.9621096005e-04 +Step (Outer -- Inner) = 11 -- 4 RMS = 4.5350343782e-04 +Step (Outer -- Inner) = 11 -- 5 RMS = 4.5303794306e-04 +Step (Outer -- Inner) = 11 -- 6 RMS = 4.5007179703e-04 +Step (Outer -- Inner) = 11 -- 7 RMS = 2.9970760933e-04 +Step (Outer -- Inner) = 11 -- 8 RMS = 2.2999817832e-04 +Step (Outer -- Inner) = 11 -- 9 RMS = 2.2984360316e-04 +Step (Outer -- Inner) = 11 -- 10 RMS = 2.2920390672e-04 +Step (Outer -- Inner) = 11 -- 11 RMS = 2.0719980163e-04 +Step (Outer -- Inner) = 11 -- 12 RMS = 1.5522181870e-04 +Step (Outer -- Inner) = 11 -- 13 RMS = 1.5483560795e-04 +Step (Outer -- Inner) = 11 -- 14 RMS = 1.4628897550e-04 +Step (Outer -- Inner) = 11 -- 15 RMS = 1.1422023433e-04 +Step (Outer -- Inner) = 11 -- 16 RMS = 1.1093880715e-04 +Step (Outer -- Inner) = 11 -- 17 RMS = 8.8545601816e-05 +Step (Outer -- Inner) = 11 -- 18 RMS = 1.7964196423e-05 +Step (Outer -- Inner) = 11 -- 19 RMS = 7.3949864326e-06 +Step (Outer -- Inner) = 11 -- 20 RMS = 7.3925041715e-06 +Step (Outer -- Inner) = 11 -- 21 RMS = 7.3882402975e-06 +Step (Outer -- Inner) = 11 -- 22 RMS = 7.3746513318e-06 +Step (Outer -- Inner) = 11 -- 23 RMS = 7.1556421417e-06 +Step (Outer -- Inner) = 11 -- 24 RMS = 6.0475851325e-06 +Step (Outer -- Inner) = 11 -- 25 RMS = 4.7047118827e-06 +Step (Outer -- Inner) = 11 -- 26 RMS = 2.8457338307e-06 +Step (Outer -- Inner) = 11 -- 27 RMS = 2.8441916900e-06 +Step (Outer -- Inner) = 11 -- 28 RMS = 2.8390424040e-06 +Step (Outer -- Inner) = 11 -- 29 RMS = 2.7706593882e-06 +Step (Outer -- Inner) = 11 -- 30 RMS = 2.2321657581e-06 +Step (Outer -- Inner) = 11 -- 31 RMS = 1.3701829814e-06 +Step (Outer -- Inner) = 11 -- 32 RMS = 1.0220594471e-06 +Step (Outer -- Inner) = 11 -- 33 RMS = 1.0210776245e-06 +Step (Outer -- Inner) = 11 -- 34 RMS = 1.0152973793e-06 +Step (Outer -- Inner) = 11 -- 35 RMS = 1.7671878067e-07 +Step (Outer -- Inner) = 11 -- 36 RMS = 2.7732387516e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --2.0715210225672945e-08 6.2215815458598742e-09 2.1000000591485248e+00 -2.0600252329020105e-08 -6.1805465469791251e-09 2.1000001999995126e+00 +ATOM 1 -1.4699149707e-10 -4.1440330250e-11 2.0999999513e+00 +ATOM 2 1.7316960425e-10 2.8886477289e-11 2.0999999527e+00 Inner optimization for lambda ends. =============================================================================== - GE12 -6.818766e+03 -5.248722e-04 2.553e-04 1.675e+01 + GE12 -6.818766e+03 5.337635e-06 3.095e-04 8.956e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -5.2660665078864232e-12 -1.8416579671605736e-12 -2.1827481602951959e-03 --4.7911144091044287e-12 1.0585656449014703e-12 -2.1827484030082457e-03 +ATOM 1 -8.8482165926e-13 1.0137960982e-10 -2.1931372083e-03 +ATOM 2 -1.7641100360e-10 1.8982222593e-11 -2.1931328876e-03 initial spin: -1.4569862883319097e-08 -4.2063648213926660e-09 2.1000002559439679e+00 --1.4489042947134156e-08 4.1785213744072802e-09 2.1000001496879133e+00 +ATOM 1 2.3697464330e-07 1.1362164108e-07 2.1000000986e+00 +ATOM 2 -2.3563225013e-07 -1.1301864433e-07 2.0999997993e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 12 -- 1 RMS =1.2136113657085231e-07 -Step (Outer -- Inner) = 12 -- 2 RMS =8.2982139915573552e-05 -Step (Outer -- Inner) = 12 -- 3 RMS =5.3096957642507707e-05 -Step (Outer -- Inner) = 12 -- 4 RMS =3.3543919748648479e-05 -Step (Outer -- Inner) = 12 -- 5 RMS =3.3537235650294187e-05 -Step (Outer -- Inner) = 12 -- 6 RMS =3.3527478805845977e-05 -Step (Outer -- Inner) = 12 -- 7 RMS =3.3507672666701023e-05 -Step (Outer -- Inner) = 12 -- 8 RMS =3.3435551489593834e-05 -Step (Outer -- Inner) = 12 -- 9 RMS =3.2004946388316436e-05 -Step (Outer -- Inner) = 12 -- 10 RMS =2.6007337530169867e-05 -Step (Outer -- Inner) = 12 -- 11 RMS =2.4814440323653004e-05 -Step (Outer -- Inner) = 12 -- 12 RMS =1.9823023295990418e-05 -Step (Outer -- Inner) = 12 -- 13 RMS =1.8744602119776177e-05 -Step (Outer -- Inner) = 12 -- 14 RMS =1.4747568072744076e-05 -Step (Outer -- Inner) = 12 -- 15 RMS =1.4415733788951031e-05 -Step (Outer -- Inner) = 12 -- 16 RMS =1.1357333572001730e-05 -Step (Outer -- Inner) = 12 -- 17 RMS =8.2325650067942976e-06 -Step (Outer -- Inner) = 12 -- 18 RMS =6.7538005707349728e-06 -Step (Outer -- Inner) = 12 -- 19 RMS =6.6528341101174398e-06 -Step (Outer -- Inner) = 12 -- 20 RMS =5.1871281605958719e-06 -Step (Outer -- Inner) = 12 -- 21 RMS =4.3042760132770752e-06 -Step (Outer -- Inner) = 12 -- 22 RMS =1.4680481703276664e-06 -Step (Outer -- Inner) = 12 -- 23 RMS =7.6704435018193142e-07 -Step (Outer -- Inner) = 12 -- 24 RMS =7.6667218749501697e-07 -Step (Outer -- Inner) = 12 -- 25 RMS =7.6623555968131529e-07 -Step (Outer -- Inner) = 12 -- 26 RMS =7.6483257500169848e-07 -Step (Outer -- Inner) = 12 -- 27 RMS =7.4134739655102710e-07 -Step (Outer -- Inner) = 12 -- 28 RMS =6.1462785415639112e-07 -Step (Outer -- Inner) = 12 -- 29 RMS =4.8977727354249929e-07 -Step (Outer -- Inner) = 12 -- 30 RMS =3.0322296928477397e-07 -Step (Outer -- Inner) = 12 -- 31 RMS =3.0265857819420768e-07 -Step (Outer -- Inner) = 12 -- 32 RMS =3.0197932694908877e-07 -Step (Outer -- Inner) = 12 -- 33 RMS =2.8778748995646908e-07 -Step (Outer -- Inner) = 12 -- 34 RMS =2.2839582218103706e-07 -Step (Outer -- Inner) = 12 -- 35 RMS =2.1924313292993921e-07 -Step (Outer -- Inner) = 12 -- 36 RMS =1.7429645264512069e-07 -Step (Outer -- Inner) = 12 -- 37 RMS =1.2136614117037262e-07 -Step (Outer -- Inner) = 12 -- 38 RMS =5.8373267031101467e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 12 -- 1 RMS = 1.7671878067e-07 +Step (Outer -- Inner) = 12 -- 2 RMS = 7.6209187192e-04 +Step (Outer -- Inner) = 12 -- 3 RMS = 5.9770690418e-04 +Step (Outer -- Inner) = 12 -- 4 RMS = 4.6562126531e-04 +Step (Outer -- Inner) = 12 -- 5 RMS = 4.6551878381e-04 +Step (Outer -- Inner) = 12 -- 6 RMS = 4.6535718225e-04 +Step (Outer -- Inner) = 12 -- 7 RMS = 4.6498498755e-04 +Step (Outer -- Inner) = 12 -- 8 RMS = 4.6320918733e-04 +Step (Outer -- Inner) = 12 -- 9 RMS = 3.3225680099e-04 +Step (Outer -- Inner) = 12 -- 10 RMS = 1.7239006205e-04 +Step (Outer -- Inner) = 12 -- 11 RMS = 1.7228680162e-04 +Step (Outer -- Inner) = 12 -- 12 RMS = 1.7190660328e-04 +Step (Outer -- Inner) = 12 -- 13 RMS = 1.6365613018e-04 +Step (Outer -- Inner) = 12 -- 14 RMS = 1.3312063791e-04 +Step (Outer -- Inner) = 12 -- 15 RMS = 1.3035466028e-04 +Step (Outer -- Inner) = 12 -- 16 RMS = 1.0395597842e-04 +Step (Outer -- Inner) = 12 -- 17 RMS = 7.8500363314e-05 +Step (Outer -- Inner) = 12 -- 18 RMS = 6.5344102634e-05 +Step (Outer -- Inner) = 12 -- 19 RMS = 6.1617343809e-05 +Step (Outer -- Inner) = 12 -- 20 RMS = 4.9249532800e-05 +Step (Outer -- Inner) = 12 -- 21 RMS = 4.8677802297e-05 +Step (Outer -- Inner) = 12 -- 22 RMS = 3.3729532535e-05 +Step (Outer -- Inner) = 12 -- 23 RMS = 2.7201609758e-05 +Step (Outer -- Inner) = 12 -- 24 RMS = 2.7053185706e-05 +Step (Outer -- Inner) = 12 -- 25 RMS = 3.5742642287e-06 +Step (Outer -- Inner) = 12 -- 26 RMS = 3.3224796618e-07 +Step (Outer -- Inner) = 12 -- 27 RMS = 3.3097427037e-07 +Step (Outer -- Inner) = 12 -- 28 RMS = 2.8786598569e-07 +Step (Outer -- Inner) = 12 -- 29 RMS = 2.3125305227e-07 +Step (Outer -- Inner) = 12 -- 30 RMS = 2.3116319210e-07 +Step (Outer -- Inner) = 12 -- 31 RMS = 2.3093703753e-07 +Step (Outer -- Inner) = 12 -- 32 RMS = 2.2954791747e-07 +Step (Outer -- Inner) = 12 -- 33 RMS = 6.3470424736e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --4.1722659331372097e-11 7.9507152201780612e-12 2.0999998950142782e+00 -4.1945417626621844e-11 -8.0143046883409266e-12 2.0999999029297967e+00 +ATOM 1 2.3721286376e-08 1.1114945110e-08 2.1000001459e+00 +ATOM 2 -2.3590178169e-08 -1.1057098387e-08 2.0999999609e+00 Inner optimization for lambda ends. =============================================================================== - GE13 -6.818766e+03 5.348381e-06 1.555e-04 1.666e+01 + GE13 -6.818766e+03 -2.676965e-05 1.259e-04 8.562e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -3.6630088039525318e-12 -4.1753109417346131e-13 -2.1772094381632147e-03 --4.9068281111952653e-12 9.6393571284235319e-13 -2.1772090514557150e-03 +ATOM 1 5.0623514434e-11 1.1437045777e-11 -2.1422172197e-03 +ATOM 2 5.8824231050e-11 1.5821815893e-11 -2.1422234670e-03 initial spin: -1.2498596027596799e-08 -2.0111778958823725e-09 2.1000000670927603e+00 --1.2429645668301020e-08 1.9971559626142352e-09 2.0999997109355464e+00 +ATOM 1 -2.3400407985e-08 -1.1174867860e-08 2.1000003019e+00 +ATOM 2 2.3322607627e-08 1.1099295104e-08 2.1000004730e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 13 -- 1 RMS =1.2136614117037262e-07 -Step (Outer -- Inner) = 13 -- 2 RMS =4.9578290605402147e-04 -Step (Outer -- Inner) = 13 -- 3 RMS =3.6159020777960038e-05 -Step (Outer -- Inner) = 13 -- 4 RMS =2.5548784475770452e-06 -Step (Outer -- Inner) = 13 -- 5 RMS =2.5348055064900231e-06 -Step (Outer -- Inner) = 13 -- 6 RMS =2.2721759562258813e-06 -Step (Outer -- Inner) = 13 -- 7 RMS =2.0569133045398960e-06 -Step (Outer -- Inner) = 13 -- 8 RMS =2.0511711179144924e-06 -Step (Outer -- Inner) = 13 -- 9 RMS =1.8014437098534326e-06 -Step (Outer -- Inner) = 13 -- 10 RMS =1.3504074363774615e-06 -Step (Outer -- Inner) = 13 -- 11 RMS =1.3486198424561265e-06 -Step (Outer -- Inner) = 13 -- 12 RMS =1.3425130970874117e-06 -Step (Outer -- Inner) = 13 -- 13 RMS =5.3979247046180205e-07 -Step (Outer -- Inner) = 13 -- 14 RMS =9.3445764781318562e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 13 -- 1 RMS = 2.2954791747e-07 +Step (Outer -- Inner) = 13 -- 2 RMS = 3.8962678006e-04 +Step (Outer -- Inner) = 13 -- 3 RMS = 3.3403664218e-04 +Step (Outer -- Inner) = 13 -- 4 RMS = 2.8419363225e-04 +Step (Outer -- Inner) = 13 -- 5 RMS = 2.8410207155e-04 +Step (Outer -- Inner) = 13 -- 6 RMS = 2.8392019198e-04 +Step (Outer -- Inner) = 13 -- 7 RMS = 2.8323626083e-04 +Step (Outer -- Inner) = 13 -- 8 RMS = 2.6544253157e-04 +Step (Outer -- Inner) = 13 -- 9 RMS = 2.1175445602e-04 +Step (Outer -- Inner) = 13 -- 10 RMS = 2.1006531460e-04 +Step (Outer -- Inner) = 13 -- 11 RMS = 1.0637600794e-04 +Step (Outer -- Inner) = 13 -- 12 RMS = 7.1082177803e-05 +Step (Outer -- Inner) = 13 -- 13 RMS = 7.1048872035e-05 +Step (Outer -- Inner) = 13 -- 14 RMS = 7.0947838899e-05 +Step (Outer -- Inner) = 13 -- 15 RMS = 6.9966665007e-05 +Step (Outer -- Inner) = 13 -- 16 RMS = 5.3707180669e-05 +Step (Outer -- Inner) = 13 -- 17 RMS = 4.4684033212e-05 +Step (Outer -- Inner) = 13 -- 18 RMS = 2.5863469859e-05 +Step (Outer -- Inner) = 13 -- 19 RMS = 9.6398723348e-06 +Step (Outer -- Inner) = 13 -- 20 RMS = 9.6342720988e-06 +Step (Outer -- Inner) = 13 -- 21 RMS = 9.6172529249e-06 +Step (Outer -- Inner) = 13 -- 22 RMS = 9.3560323135e-06 +Step (Outer -- Inner) = 13 -- 23 RMS = 7.9849112887e-06 +Step (Outer -- Inner) = 13 -- 24 RMS = 5.4483754363e-06 +Step (Outer -- Inner) = 13 -- 25 RMS = 2.7169501564e-06 +Step (Outer -- Inner) = 13 -- 26 RMS = 2.7157598212e-06 +Step (Outer -- Inner) = 13 -- 27 RMS = 2.7125846253e-06 +Step (Outer -- Inner) = 13 -- 28 RMS = 2.6889979584e-06 +Step (Outer -- Inner) = 13 -- 29 RMS = 1.7386346713e-06 +Step (Outer -- Inner) = 13 -- 30 RMS = 1.3391580454e-06 +Step (Outer -- Inner) = 13 -- 31 RMS = 1.3377926946e-06 +Step (Outer -- Inner) = 13 -- 32 RMS = 1.3293878104e-06 +Step (Outer -- Inner) = 13 -- 33 RMS = 2.2009315175e-07 +Step (Outer -- Inner) = 13 -- 34 RMS = 8.2663339295e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): -4.8029813821949898e-10 -9.7218906999009358e-11 2.0999998360235184e+00 --4.7806516693780278e-10 9.6520707144136113e-11 2.0999998403005913e+00 +ATOM 1 -5.7367096129e-10 -2.5921122652e-10 2.1000001446e+00 +ATOM 2 5.6911984482e-10 2.5849187473e-10 2.1000001417e+00 Inner optimization for lambda ends. =============================================================================== - GE14 -6.818766e+03 -9.384216e-06 3.361e-05 1.289e+01 + GE14 -6.818766e+03 -8.828421e-06 1.154e-04 8.691e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: -1.7035511852936755e-11 -2.7163101612075713e-12 -2.1440985168976910e-03 --1.6895713439084395e-11 2.7413751066706960e-12 -2.1440991604722908e-03 +ATOM 1 2.2629710078e-10 -1.2462534609e-10 -2.1682408931e-03 +ATOM 2 1.9541151517e-10 -1.3971685879e-10 -2.1682396494e-03 initial spin: -4.8947905055400629e-08 -7.8475510295453953e-09 2.1000007320758738e+00 --4.8706974793888537e-08 7.8277201122744082e-09 2.0999989011691405e+00 +ATOM 1 5.6992792108e-08 2.5685665231e-08 2.0999998009e+00 +ATOM 2 -5.6618878576e-08 -2.5505885115e-08 2.1000004932e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 14 -- 1 RMS =5.3979247046180205e-07 -Step (Outer -- Inner) = 14 -- 2 RMS =3.3677570660477988e-05 -Step (Outer -- Inner) = 14 -- 3 RMS =2.8337661679765897e-05 -Step (Outer -- Inner) = 14 -- 4 RMS =2.3572445574722017e-05 -Step (Outer -- Inner) = 14 -- 5 RMS =2.3565167935644915e-05 -Step (Outer -- Inner) = 14 -- 6 RMS =2.3550751023976952e-05 -Step (Outer -- Inner) = 14 -- 7 RMS =2.3497427350859766e-05 -Step (Outer -- Inner) = 14 -- 8 RMS =2.2226735272857428e-05 -Step (Outer -- Inner) = 14 -- 9 RMS =1.8017904798852178e-05 -Step (Outer -- Inner) = 14 -- 10 RMS =1.7813828897006067e-05 -Step (Outer -- Inner) = 14 -- 11 RMS =1.2507529827443014e-05 -Step (Outer -- Inner) = 14 -- 12 RMS =1.0139594184894420e-05 -Step (Outer -- Inner) = 14 -- 13 RMS =1.0080197755774711e-05 -Step (Outer -- Inner) = 14 -- 14 RMS =8.0686309117996772e-07 -Step (Outer -- Inner) = 14 -- 15 RMS =2.4462517341258334e-07 -Step (Outer -- Inner) = 14 -- 16 RMS =2.4446096506659247e-07 -Step (Outer -- Inner) = 14 -- 17 RMS =2.4424679318871698e-07 -Step (Outer -- Inner) = 14 -- 18 RMS =2.4330089741615098e-07 -Step (Outer -- Inner) = 14 -- 19 RMS =8.0543884540405418e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 14 -- 1 RMS = 2.2009315175e-07 +Step (Outer -- Inner) = 14 -- 2 RMS = 1.5451831715e-04 +Step (Outer -- Inner) = 14 -- 3 RMS = 9.0884301759e-05 +Step (Outer -- Inner) = 14 -- 4 RMS = 5.3200989410e-05 +Step (Outer -- Inner) = 14 -- 5 RMS = 5.3190555422e-05 +Step (Outer -- Inner) = 14 -- 6 RMS = 5.3176313304e-05 +Step (Outer -- Inner) = 14 -- 7 RMS = 5.3149782297e-05 +Step (Outer -- Inner) = 14 -- 8 RMS = 5.3067919934e-05 +Step (Outer -- Inner) = 14 -- 9 RMS = 5.2194363032e-05 +Step (Outer -- Inner) = 14 -- 10 RMS = 4.1257148548e-05 +Step (Outer -- Inner) = 14 -- 11 RMS = 3.3972943469e-05 +Step (Outer -- Inner) = 14 -- 12 RMS = 2.4567329976e-05 +Step (Outer -- Inner) = 14 -- 13 RMS = 2.0160288016e-05 +Step (Outer -- Inner) = 14 -- 14 RMS = 2.0067068550e-05 +Step (Outer -- Inner) = 14 -- 15 RMS = 8.4609010839e-06 +Step (Outer -- Inner) = 14 -- 16 RMS = 1.6653354450e-06 +Step (Outer -- Inner) = 14 -- 17 RMS = 1.6623256804e-06 +Step (Outer -- Inner) = 14 -- 18 RMS = 1.6212663917e-06 +Step (Outer -- Inner) = 14 -- 19 RMS = 1.4680410433e-06 +Step (Outer -- Inner) = 14 -- 20 RMS = 1.4176685402e-06 +Step (Outer -- Inner) = 14 -- 21 RMS = 1.2157116203e-06 +Step (Outer -- Inner) = 14 -- 22 RMS = 1.1667329814e-06 +Step (Outer -- Inner) = 14 -- 23 RMS = 9.6733028402e-07 +Step (Outer -- Inner) = 14 -- 24 RMS = 9.3197976236e-07 +Step (Outer -- Inner) = 14 -- 25 RMS = 7.5774830849e-07 +Step (Outer -- Inner) = 14 -- 26 RMS = 6.2573011319e-07 +Step (Outer -- Inner) = 14 -- 27 RMS = 4.0409731423e-07 +Step (Outer -- Inner) = 14 -- 28 RMS = 4.0374107464e-07 +Step (Outer -- Inner) = 14 -- 29 RMS = 4.0187602345e-07 +Step (Outer -- Inner) = 14 -- 30 RMS = 2.1260088574e-07 +Step (Outer -- Inner) = 14 -- 31 RMS = 6.3389382144e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --1.7289595595785311e-08 3.6099001468679883e-09 2.0999998397094277e+00 -1.7194546958563443e-08 -3.5872918691146117e-09 2.1000001122958318e+00 +ATOM 1 2.6928733951e-10 6.6549162893e-11 2.0999998948e+00 +ATOM 2 -2.6306680651e-10 -6.8408867915e-11 2.0999998858e+00 Inner optimization for lambda ends. =============================================================================== - GE15 -6.818766e+03 -8.047401e-08 2.082e-05 1.353e+01 + GE15 -6.818766e+03 9.566115e-07 6.885e-05 8.330e+00 =============================================================================== Inner optimization for lambda begins ... Covergence criterion for the iteration: 1.000e-07 initial lambda: --9.7055491785965473e-14 -1.3154853180419076e-13 -2.1418652721330702e-03 -2.8502851160262253e-13 1.1652117240505108e-13 -2.1418652825026673e-03 +ATOM 1 -6.4298335446e-11 -4.8979658299e-11 -2.1579229712e-03 +ATOM 2 -2.7256010789e-11 -2.8914362654e-11 -2.1579227120e-03 initial spin: --5.5075214646225248e-10 -3.5564918710562919e-10 2.0999995147616413e+00 -5.5041236725595454e-10 3.5161552004591211e-10 2.0999996540016781e+00 +ATOM 1 -3.4738656822e-08 -1.0490678050e-08 2.0999995312e+00 +ATOM 2 3.4564301238e-08 1.0461037261e-08 2.1000002208e+00 target spin: -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -0.0000000000000000e+00 0.0000000000000000e+00 2.1000000000000001e+00 -Step (Outer -- Inner) = 15 -- 1 RMS =2.4330089741615098e-07 -Step (Outer -- Inner) = 15 -- 2 RMS =3.2654287857247929e-05 -Step (Outer -- Inner) = 15 -- 3 RMS =2.7485961160512964e-06 -Step (Outer -- Inner) = 15 -- 4 RMS =2.2132542253023016e-07 -Step (Outer -- Inner) = 15 -- 5 RMS =2.1982181351840299e-07 -Step (Outer -- Inner) = 15 -- 6 RMS =1.8889629910049413e-07 -Step (Outer -- Inner) = 15 -- 7 RMS =1.6718014643512659e-07 -Step (Outer -- Inner) = 15 -- 8 RMS =1.6695970480302767e-07 -Step (Outer -- Inner) = 15 -- 9 RMS =1.6530498409787482e-07 -Step (Outer -- Inner) = 15 -- 10 RMS =1.2868402624040770e-07 -Step (Outer -- Inner) = 15 -- 11 RMS =1.0913270055359761e-07 -Step (Outer -- Inner) = 15 -- 12 RMS =1.0711380891921844e-07 -Step (Outer -- Inner) = 15 -- 13 RMS =8.7731349199358060e-08 -Meet convergence criterion ( < 9.9999999999999995e-08 ), exit. +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 15 -- 1 RMS = 2.1260088574e-07 +Step (Outer -- Inner) = 15 -- 2 RMS = 2.2470718564e-04 +Step (Outer -- Inner) = 15 -- 3 RMS = 2.2319156713e-05 +Step (Outer -- Inner) = 15 -- 4 RMS = 2.2734379516e-06 +Step (Outer -- Inner) = 15 -- 5 RMS = 2.2648567640e-06 +Step (Outer -- Inner) = 15 -- 6 RMS = 1.6959430359e-06 +Step (Outer -- Inner) = 15 -- 7 RMS = 1.1313204789e-06 +Step (Outer -- Inner) = 15 -- 8 RMS = 1.1310449596e-06 +Step (Outer -- Inner) = 15 -- 9 RMS = 1.1305521276e-06 +Step (Outer -- Inner) = 15 -- 10 RMS = 1.1291573521e-06 +Step (Outer -- Inner) = 15 -- 11 RMS = 1.1178542845e-06 +Step (Outer -- Inner) = 15 -- 12 RMS = 7.7562131865e-07 +Step (Outer -- Inner) = 15 -- 13 RMS = 6.2185550170e-07 +Step (Outer -- Inner) = 15 -- 14 RMS = 6.1966911662e-07 +Step (Outer -- Inner) = 15 -- 15 RMS = 4.8679626657e-07 +Step (Outer -- Inner) = 15 -- 16 RMS = 2.9240703225e-07 +Step (Outer -- Inner) = 15 -- 17 RMS = 2.9221679038e-07 +Step (Outer -- Inner) = 15 -- 18 RMS = 2.9146938138e-07 +Step (Outer -- Inner) = 15 -- 19 RMS = 2.7274980079e-07 +Step (Outer -- Inner) = 15 -- 20 RMS = 2.1228376696e-07 +Step (Outer -- Inner) = 15 -- 21 RMS = 2.0971409600e-07 +Step (Outer -- Inner) = 15 -- 22 RMS = 1.4712672233e-07 +Step (Outer -- Inner) = 15 -- 23 RMS = 1.1896900790e-07 +Step (Outer -- Inner) = 15 -- 24 RMS = 1.1768629278e-07 +Step (Outer -- Inner) = 15 -- 25 RMS = 8.2192583314e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. after-optimization spin: (print in the inner loop): --1.6515779137210387e-09 1.2786174263145270e-09 2.1000001878801697e+00 -1.6398075505345671e-09 -1.2680832965404977e-09 2.1000001042742542e+00 +ATOM 1 -5.2289889509e-09 -7.0172935471e-10 2.0999998063e+00 +ATOM 2 5.2016251270e-09 6.9989156788e-10 2.0999999457e+00 Inner optimization for lambda ends. =============================================================================== - GE16 -6.818766e+03 -5.374086e-07 1.710e-06 1.257e+01 -Total Magnetism on atom: 0 (1.8048660320156418e-09, -1.6217830212980753e-09, 2.1000001153271168e+00) -Total Magnetism on atom: 1 (-1.7915049493701963e-09, 1.6078370033842039e-09, 2.1000002356441856e+00) + GE16 -6.818766e+03 -1.725140e-06 1.124e-05 7.588e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-07 +initial lambda: +ATOM 1 -3.4077640171e-11 -7.2258607526e-11 -2.1429192745e-03 +ATOM 2 -3.0941464620e-11 -6.7648004213e-11 -2.1429192951e-03 +initial spin: +ATOM 1 3.8848741241e-09 2.0279921930e-10 2.0999998614e+00 +ATOM 2 -3.8647372280e-09 -2.0378089072e-10 2.0999997473e+00 +target spin: +ATOM 1 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +ATOM 2 0.0000000000e+00 0.0000000000e+00 2.1000000000e+00 +Step (Outer -- Inner) = 16 -- 1 RMS = 1.1768629278e-07 +Step (Outer -- Inner) = 16 -- 2 RMS = 4.0181269905e-06 +Step (Outer -- Inner) = 16 -- 3 RMS = 3.3827069579e-06 +Step (Outer -- Inner) = 16 -- 4 RMS = 2.8138457058e-06 +Step (Outer -- Inner) = 16 -- 5 RMS = 2.8129688351e-06 +Step (Outer -- Inner) = 16 -- 6 RMS = 2.8111990321e-06 +Step (Outer -- Inner) = 16 -- 7 RMS = 2.8044434111e-06 +Step (Outer -- Inner) = 16 -- 8 RMS = 2.6187419153e-06 +Step (Outer -- Inner) = 16 -- 9 RMS = 2.0879510516e-06 +Step (Outer -- Inner) = 16 -- 10 RMS = 2.0767394815e-06 +Step (Outer -- Inner) = 16 -- 11 RMS = 4.0425328210e-07 +Step (Outer -- Inner) = 16 -- 12 RMS = 1.6852917105e-08 +Meet convergence criterion ( < 1.0000000000e-07 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2306750698e-10 1.2979009978e-11 2.0999999712e+00 +ATOM 2 -1.0361548523e-10 -1.9473100439e-11 2.0999999704e+00 +Inner optimization for lambda ends. +=============================================================================== + GE17 -6.818766e+03 -2.671304e-08 9.210e-06 6.029e+00 +Total Magnetism on atom: 0 (9.4105626143088352e-09, 5.0230141341536432e-09, 2.1000006808802834e+00) +Total Magnetism on atom: 1 (-9.2801680342487118e-09, -5.0208243950097999e-09, 2.0999992811806787e+00) TIME STATISTICS ------------------------------------------------------------------------------------ CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) ------------------------------------------------------------------------------------ - total 236.25 9 26.25 100.00 -Driver reading 0.01 1 0.01 0.00 -Input Init 0.01 1 0.01 0.00 + total 135.37 9 15.04 100.00 +Driver reading 0.04 1 0.04 0.03 +Input Init 0.03 1 0.03 0.02 Input_Conv Convert 0.00 1 0.00 0.00 -Driver driver_line 236.24 1 236.24 100.00 +Driver driver_line 135.32 1 135.32 99.97 UnitCell check_tau 0.00 1 0.00 0.00 -PW_Basis setuptransform 0.20 1 0.20 0.09 +PW_Basis setuptransform 0.00 1 0.00 0.00 PW_Basis distributeg 0.00 1 0.00 0.00 mymath heapsort 0.00 3 0.00 0.00 -PW_Basis_K setuptransform 0.05 1 0.05 0.02 +PW_Basis_K setuptransform 0.00 1 0.00 0.00 PW_Basis_K distributeg 0.00 1 0.00 0.00 PW_Basis setup_struc_factor 0.00 1 0.00 0.00 -ORB_control read_orb_first 0.24 1 0.24 0.10 -LCAO_Orbitals Read_Orbitals 0.24 1 0.24 0.10 -NOrbital_Lm extra_uniform 0.01 9 0.00 0.00 +ORB_control read_orb_first 0.11 1 0.11 0.08 +LCAO_Orbitals Read_Orbitals 0.11 1 0.11 0.08 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 -Sphbes Spherical_Bessel 0.04 10284 0.00 0.02 -ppcell_vl init_vloc 0.01 1 0.01 0.00 -Ions opt_ions 235.51 1 235.51 99.69 -ESolver_KS_LCAO Run 235.51 1 235.51 99.69 -ESolver_KS_LCAO beforescf 0.17 1 0.17 0.07 -ESolver_KS_LCAO beforesolver 0.13 1 0.13 0.05 -ESolver_KS_LCAO set_matrix_grid 0.05 1 0.05 0.02 +Sphbes Spherical_Bessel 0.04 10252 0.00 0.03 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 134.95 1 134.95 99.69 +ESolver_KS_LCAO Run 134.95 1 134.95 99.69 +ESolver_KS_LCAO beforescf 0.11 1 0.11 0.08 +ESolver_KS_LCAO beforesolver 0.09 1 0.09 0.07 +ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.02 atom_arrange search 0.00 1 0.00 0.00 -Grid_Technique init 0.04 1 0.04 0.02 -Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Grid_Technique init 0.02 1 0.02 0.02 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.01 Record_adj for_2d 0.00 1 0.00 0.00 -Grid_Driver Find_atom 0.00 52 0.00 0.00 +Grid_Driver Find_atom 0.00 54 0.00 0.00 LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 Veff initialize_HR 0.00 1 0.00 0.00 OverlapNew initialize_SR 0.00 1 0.00 0.00 EkineticNew initialize_HR 0.00 1 0.00 0.00 NonlocalNew initialize_HR 0.00 1 0.00 0.00 -Charge set_rho_core 0.02 1 0.02 0.01 -PW_Basis recip2real 0.05 210 0.00 0.02 -PW_Basis gathers_scatterp 0.03 210 0.00 0.01 +Charge set_rho_core 0.01 1 0.01 0.00 +PW_Basis recip2real 0.03 222 0.00 0.02 +PW_Basis gathers_scatterp 0.01 222 0.00 0.01 Charge atomic_rho 0.01 1 0.01 0.00 Potential init_pot 0.01 1 0.01 0.01 -Potential update_from_charge 0.20 17 0.01 0.08 +Potential update_from_charge 0.12 18 0.01 0.09 Potential cal_fixed_v 0.00 1 0.00 0.00 PotLocal cal_fixed_v 0.00 1 0.00 0.00 -Potential cal_v_eff 0.20 17 0.01 0.08 -H_Hartree_pw v_hartree 0.01 17 0.00 0.00 -PW_Basis real2recip 0.03 187 0.00 0.01 -PW_Basis gatherp_scatters 0.01 187 0.00 0.00 -PotXC cal_v_eff 0.19 17 0.01 0.08 -XC_Functional v_xc 0.19 17 0.01 0.08 +Potential cal_v_eff 0.12 18 0.01 0.09 +H_Hartree_pw v_hartree 0.01 18 0.00 0.00 +PW_Basis real2recip 0.03 198 0.00 0.02 +PW_Basis gatherp_scatters 0.01 198 0.00 0.01 +PotXC cal_v_eff 0.11 18 0.01 0.08 +XC_Functional v_xc 0.11 18 0.01 0.08 +Potential interpolate_vrs 0.00 18 0.00 0.00 H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 -HSolverLCAO solve 223.48 778 0.29 94.59 -HamiltLCAO updateHk 113.81 6224 0.02 48.17 -OperatorLCAO init 97.77 24896 0.00 41.38 -Veff contributeHR 95.56 16 5.97 40.45 -Gint_interface cal_gint 158.17 80 1.98 66.95 -Gint_interface cal_gint_vlocal 90.24 64 1.41 38.20 -Gint_Tools cal_psir_ylm 9.46 23040 0.00 4.00 -Gint_k transfer_pvpR 5.32 16 0.33 2.25 -OverlapNew calculate_SR 0.27 1 0.27 0.11 -OverlapNew contributeHk 7.32 6224 0.00 3.10 -EkineticNew contributeHR 0.29 16 0.02 0.12 -EkineticNew calculate_HR 0.29 1 0.29 0.12 -NonlocalNew contributeHR 1.84 16 0.12 0.78 -NonlocalNew calculate_HR 1.81 1 1.81 0.76 -OperatorScLambda contributeHk 1.27 6224 0.00 0.54 -SpinConstrain cal_h_lambda 1.21 6224 0.00 0.51 -OperatorLCAO contributeHk 7.14 6224 0.00 3.02 -HSolverLCAO hamiltSolvePsiK 36.60 6224 0.01 15.49 -DiagoElpa elpa_solve 33.56 6224 0.01 14.21 -ElecStateLCAO psiToRho 71.91 16 4.49 30.44 -elecstate cal_dm 0.90 778 0.00 0.38 -psiMulPsiMpi pdgemm 0.87 6224 0.00 0.37 -DensityMatrix cal_DMR 0.14 16 0.01 0.06 - Local_Orbital_wfc wfc_2d_to_grid 1.07 6232 0.00 0.45 -Gint transfer_DMR 1.19 16 0.07 0.50 -Gint_interface cal_gint_rho 67.94 16 4.25 28.76 -HamiltLCAO updateSk 7.40 6368 0.00 3.13 -Charge_Mixing get_drho 0.00 16 0.00 0.00 -Charge mix_rho 0.02 15 0.00 0.01 -Charge Pulay_mixing 0.01 15 0.00 0.00 -SpinConstrain cal_mw_from_lambda 153.08 762 0.20 64.80 -ModuleIO write_istate_info 0.00 1 0.00 0.00 +HSolverLCAO solve 127.06 907 0.14 93.86 +HamiltLCAO updateHk 55.04 7256 0.01 40.66 +OperatorLCAO init 45.89 29024 0.00 33.90 +Veff contributeHR 44.89 17 2.64 33.16 +Gint_interface cal_gint 74.26 85 0.87 54.86 +Gint_interface cal_gint_vlocal 42.07 68 0.62 31.08 +Gint_Tools cal_psir_ylm 3.88 12240 0.00 2.87 +Gint_k transfer_pvpR 2.82 17 0.17 2.08 +OverlapNew calculate_SR 0.13 1 0.13 0.09 +OverlapNew contributeHk 4.34 7256 0.00 3.21 +EkineticNew contributeHR 0.13 17 0.01 0.10 +EkineticNew calculate_HR 0.13 1 0.13 0.09 +NonlocalNew contributeHR 0.83 17 0.05 0.61 +NonlocalNew calculate_HR 0.81 1 0.81 0.60 +OperatorScLambda contributeHk 0.66 7256 0.00 0.49 +SpinConstrain cal_h_lambda 0.63 7256 0.00 0.47 +OperatorLCAO contributeHk 3.99 7256 0.00 2.95 +HSolverLCAO hamiltSolvePsiK 36.12 7256 0.00 26.68 +DiagoElpa elpa_solve 33.59 7256 0.00 24.81 +ElecStateLCAO psiToRho 33.91 17 1.99 25.05 +elecstate cal_dm 0.76 907 0.00 0.56 +psiMulPsiMpi pdgemm 0.74 7256 0.00 0.54 +DensityMatrix cal_DMR 0.08 17 0.00 0.06 + Local_Orbital_wfc wfc_2d_to_grid 1.92 7264 0.00 1.42 +Gint transfer_DMR 0.95 17 0.06 0.70 +Gint_interface cal_gint_rho 32.19 17 1.89 23.78 +HamiltLCAO updateSk 4.35 7408 0.00 3.21 +Charge_Mixing get_drho 0.00 17 0.00 0.00 +Charge mix_rho 0.01 16 0.00 0.01 +Charge Pulay_mixing 0.01 16 0.00 0.00 +SpinConstrain cal_mw_from_lambda 95.77 890 0.11 70.75 +ModuleIO write_istate_info 0.01 1 0.01 0.01 ------------------------------------------------------------------------------------ - START Time : Mon Oct 30 05:56:09 2023 - FINISH Time : Mon Oct 30 06:00:05 2023 - TOTAL Time : 236 + ---------------------------------------------------------- + + START Time : Thu Nov 16 17:32:07 2023 + FINISH Time : Thu Nov 16 17:34:23 2023 + TOTAL Time : 136 SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/spin_polarized/AFM/INPUT b/examples/spin_polarized/AFM/INPUT new file mode 100644 index 0000000000..6e2b6e5ae9 --- /dev/null +++ b/examples/spin_polarized/AFM/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +suffix ABACUS +calculation scf +ecutwfc 100 +scf_thr 1.0e-5 +scf_nmax 200 +out_chg 0 +smearing_method gaussian +smearing_sigma 0.07 +mixing_type pulay +mixing_ndim 10 +mixing_beta 0.1 +ks_solver genelpa +basis_type lcao +symmetry 0 +nspin 2 +out_mul true diff --git a/examples/spin_polarized/AFM/KPT b/examples/spin_polarized/AFM/KPT new file mode 100644 index 0000000000..abc57daebe --- /dev/null +++ b/examples/spin_polarized/AFM/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +5 5 5 0 0 0 diff --git a/examples/spin_polarized/AFM/STRU b/examples/spin_polarized/AFM/STRU new file mode 100644 index 0000000000..5837617f78 --- /dev/null +++ b/examples/spin_polarized/AFM/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Fe 55.845 Fe_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Fe_gga_9au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS + 2.8328152400000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 2.8328152400000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 2.8328152400000000 +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 +0.0 0.0 0.0 mag 5 +0.5 0.5 0.5 mag -5 diff --git a/examples/spin_polarized/AFM/reference/mulliken.txt.ref b/examples/spin_polarized/AFM/reference/mulliken.txt.ref new file mode 100644 index 0000000000..552292fbb9 --- /dev/null +++ b/examples/spin_polarized/AFM/reference/mulliken.txt.ref @@ -0,0 +1,96 @@ +STEP: 0 +CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM + Total charge of spin 1: 14.98 + Total charge of spin 2: 14.98 + Total charge: 29.97 +Decomposed Mulliken populations +0 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2622 0.2443 0.5066 0.01791 + sum over m 0.2622 0.2443 0.5066 0.01791 +s 1 0.8963 0.8909 1.787 0.005365 + sum over m 0.8963 0.8909 1.787 0.005365 +s 2 0.01905 0.02057 0.03963 -0.001521 + sum over m 0.01905 0.02057 0.03963 -0.001521 +s 3 -0.0003324 3.935e-05 -0.0002931 -0.0003718 + sum over m -0.0003324 3.935e-05 -0.0002931 -0.0003718 + sum over m+zeta 1.177 1.156 2.333 0.02138 +pz 0 1.002 1.002 2.004 -0.0003122 +px 0 1.002 1.002 2.004 -0.0003122 +py 0 1.002 1.002 2.004 -0.0003122 + sum over m 3.006 3.007 6.013 -0.0009367 +pz 1 0.01768 0.0126 0.03028 0.005078 +px 1 0.01768 0.0126 0.03028 0.005078 +py 1 0.01768 0.0126 0.03028 0.005078 + sum over m 0.05303 0.0378 0.09083 0.01523 + sum over m+zeta 3.059 3.045 6.103 0.0143 +dz^2 0 0.7463 0.526 1.272 0.2202 +dxz 0 0.7566 0.5807 1.337 0.176 +dyz 0 0.7566 0.5807 1.337 0.176 +dx^2-y^2 0 0.7463 0.526 1.272 0.2202 +dxy 0 0.7566 0.5807 1.337 0.176 + sum over m 3.762 2.794 6.557 0.9683 +dz^2 1 -0.002843 -0.001017 -0.003859 -0.001826 +dxz 1 -0.000285 -0.0001735 -0.0004585 -0.0001115 +dyz 1 -0.000285 -0.0001735 -0.0004585 -0.0001115 +dx^2-y^2 1 -0.002843 -0.001017 -0.003859 -0.001826 +dxy 1 -0.000285 -0.0001735 -0.0004585 -0.0001115 + sum over m -0.00654 -0.002554 -0.009094 -0.003986 + sum over m+zeta 3.756 2.792 6.547 0.9643 +fz^3 0 -0.0001806 -9.014e-05 -0.0002708 -9.048e-05 +fxz^2 0 -5.6e-05 -3.211e-05 -8.811e-05 -2.389e-05 +fyz^2 0 -5.6e-05 -3.211e-05 -8.811e-05 -2.389e-05 +fzx^2-zy^2 0 1.877e-05 2.702e-06 2.148e-05 1.607e-05 +fxyz 0 0.0002073 0.0002332 0.0004404 -2.589e-05 +fx^3-3*xy^2 0 -0.0001058 -5.533e-05 -0.0001612 -5.052e-05 +f3yx^2-y^3 0 -0.0001058 -5.533e-05 -0.0001612 -5.052e-05 + sum over m -0.0002783 -2.916e-05 -0.0003074 -0.0002491 + sum over m+zeta -0.0002783 -2.916e-05 -0.0003074 -0.0002491 +Total Charge on atom: Fe 14.98 +Total Magnetism on atom: Fe 0.9998 + + +1 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2443 0.2622 0.5066 -0.01791 + sum over m 0.2443 0.2622 0.5066 -0.01791 +s 1 0.8909 0.8963 1.787 -0.005365 + sum over m 0.8909 0.8963 1.787 -0.005365 +s 2 0.02057 0.01905 0.03963 0.001521 + sum over m 0.02057 0.01905 0.03963 0.001521 +s 3 3.935e-05 -0.0003324 -0.0002931 0.0003718 + sum over m 3.935e-05 -0.0003324 -0.0002931 0.0003718 + sum over m+zeta 1.156 1.177 2.333 -0.02138 +pz 0 1.002 1.002 2.004 0.0003122 +px 0 1.002 1.002 2.004 0.0003122 +py 0 1.002 1.002 2.004 0.0003122 + sum over m 3.007 3.006 6.013 0.0009367 +pz 1 0.0126 0.01768 0.03028 -0.005078 +px 1 0.0126 0.01768 0.03028 -0.005078 +py 1 0.0126 0.01768 0.03028 -0.005078 + sum over m 0.0378 0.05303 0.09083 -0.01523 + sum over m+zeta 3.045 3.059 6.103 -0.0143 +dz^2 0 0.526 0.7463 1.272 -0.2202 +dxz 0 0.5807 0.7566 1.337 -0.176 +dyz 0 0.5807 0.7566 1.337 -0.176 +dx^2-y^2 0 0.526 0.7463 1.272 -0.2202 +dxy 0 0.5807 0.7566 1.337 -0.176 + sum over m 2.794 3.762 6.557 -0.9683 +dz^2 1 -0.001017 -0.002843 -0.003859 0.001826 +dxz 1 -0.0001735 -0.000285 -0.0004585 0.0001115 +dyz 1 -0.0001735 -0.000285 -0.0004585 0.0001115 +dx^2-y^2 1 -0.001017 -0.002843 -0.003859 0.001826 +dxy 1 -0.0001735 -0.000285 -0.0004585 0.0001115 + sum over m -0.002554 -0.00654 -0.009094 0.003986 + sum over m+zeta 2.792 3.756 6.547 -0.9643 +fz^3 0 -9.014e-05 -0.0001806 -0.0002708 9.048e-05 +fxz^2 0 -3.211e-05 -5.6e-05 -8.811e-05 2.389e-05 +fyz^2 0 -3.211e-05 -5.6e-05 -8.811e-05 2.389e-05 +fzx^2-zy^2 0 2.702e-06 1.877e-05 2.148e-05 -1.607e-05 +fxyz 0 0.0002332 0.0002073 0.0004404 2.589e-05 +fx^3-3*xy^2 0 -5.533e-05 -0.0001058 -0.0001612 5.052e-05 +f3yx^2-y^3 0 -5.533e-05 -0.0001058 -0.0001612 5.052e-05 + sum over m -2.916e-05 -0.0002783 -0.0003074 0.0002491 + sum over m+zeta -2.916e-05 -0.0002783 -0.0003074 0.0002491 +Total Charge on atom: Fe 14.98 +Total Magnetism on atom: Fe -0.9998 + + diff --git a/examples/spin_polarized/AFM/reference/running_scf.log.ref b/examples/spin_polarized/AFM/reference/running_scf.log.ref new file mode 100644 index 0000000000..03045b0f05 --- /dev/null +++ b/examples/spin_polarized/AFM/reference/running_scf.log.ref @@ -0,0 +1,4892 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Start Time is Fri Nov 17 17:00:23 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 16 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = Fe + L=0, number of zeta = 4 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 2 + magnetization of element 1 = 5 + magnetization of element 1 (atom2) = -5 + + TOTAL ATOM NUMBER = 2 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.0000000000 0.0000000000 0.0000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000000000 0.5000000000 0.5000000000 -5.0000 0.0000000000 0.0000000000 0.0000000000 + + The readin total magnetization is 0 + + Volume (Bohr^3) = 153.409 + Volume (A^3) = 22.7329 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +2.83282 +0 +0 + +0 +2.83282 +0 + +0 +0 +2.83282 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.353006 -0 +0 + -0 +0.353006 -0 + +0 -0 +0.353006 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Fe_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 16 + lmax = 2 + number of zeta = 0 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 0 + NLOCAL = 54 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + fft grid for charge/potential = [ 36, 36, 36 ] + fft grid division = [ 3, 3, 3 ] + big fft grid for charge/potential = [ 12, 12, 12 ] + nbxx = 144 + nrxx = 3888 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 20719 + number of sticks = 917 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 56 1296 + 2 56 1296 + 3 56 1296 + 4 57 1295 + 5 57 1295 + 6 57 1295 + 7 57 1295 + 8 59 1295 + 9 59 1295 + 10 58 1294 + 11 58 1294 + 12 58 1294 + 13 58 1294 + 14 57 1295 + 15 57 1295 + 16 57 1295 + --------------- sum ------------------- + 16 917 20719 + number of |g| = 202 + max |g| = 36.1378 + min |g| = 0.124613 + + SETUP THE ELECTRONS NUMBER + electron number of element Fe = 16 + total electron number of element Fe = 32 + AUTOSET number of electrons: = 32 + DONE : SETUP UNITCELL Time : 0.0776543 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 2 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 125 + nkstot_ibz = 63 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 0.008 0 + 2 -0.2 0 0 0.016 1 + 3 -0.4 0 0 0.016 2 + 4 0 -0.2 0 0.016 5 + 5 -0.2 -0.2 0 0.016 6 + 6 -0.4 -0.2 0 0.016 7 + 7 0.4 -0.2 0 0.016 8 + 8 0.2 -0.2 0 0.016 9 + 9 0 -0.4 0 0.016 10 + 10 -0.2 -0.4 0 0.016 11 + 11 -0.4 -0.4 0 0.016 12 + 12 0.4 -0.4 0 0.016 13 + 13 0.2 -0.4 0 0.016 14 + 14 0 0 -0.2 0.016 25 + 15 -0.2 0 -0.2 0.016 26 + 16 -0.4 0 -0.2 0.016 27 + 17 0.4 0 -0.2 0.016 28 + 18 0.2 0 -0.2 0.016 29 + 19 0 -0.2 -0.2 0.016 30 + 20 -0.2 -0.2 -0.2 0.016 31 + 21 -0.4 -0.2 -0.2 0.016 32 + 22 0.4 -0.2 -0.2 0.016 33 + 23 0.2 -0.2 -0.2 0.016 34 + 24 0 -0.4 -0.2 0.016 35 + 25 -0.2 -0.4 -0.2 0.016 36 + 26 -0.4 -0.4 -0.2 0.016 37 + 27 0.4 -0.4 -0.2 0.016 38 + 28 0.2 -0.4 -0.2 0.016 39 + 29 0 0.4 -0.2 0.016 40 + 30 -0.2 0.4 -0.2 0.016 41 + 31 -0.4 0.4 -0.2 0.016 42 + 32 0.4 0.4 -0.2 0.016 43 + 33 0.2 0.4 -0.2 0.016 44 + 34 0 0.2 -0.2 0.016 45 + 35 -0.2 0.2 -0.2 0.016 46 + 36 -0.4 0.2 -0.2 0.016 47 + 37 0.4 0.2 -0.2 0.016 48 + 38 0.2 0.2 -0.2 0.016 49 + 39 0 0 -0.4 0.016 50 + 40 -0.2 0 -0.4 0.016 51 + 41 -0.4 0 -0.4 0.016 52 + 42 0.4 0 -0.4 0.016 53 + 43 0.2 0 -0.4 0.016 54 + 44 0 -0.2 -0.4 0.016 55 + 45 -0.2 -0.2 -0.4 0.016 56 + 46 -0.4 -0.2 -0.4 0.016 57 + 47 0.4 -0.2 -0.4 0.016 58 + 48 0.2 -0.2 -0.4 0.016 59 + 49 0 -0.4 -0.4 0.016 60 + 50 -0.2 -0.4 -0.4 0.016 61 + 51 -0.4 -0.4 -0.4 0.016 62 + 52 0.4 -0.4 -0.4 0.016 63 + 53 0.2 -0.4 -0.4 0.016 64 + 54 0 0.4 -0.4 0.016 65 + 55 -0.2 0.4 -0.4 0.016 66 + 56 -0.4 0.4 -0.4 0.016 67 + 57 0.4 0.4 -0.4 0.016 68 + 58 0.2 0.4 -0.4 0.016 69 + 59 0 0.2 -0.4 0.016 70 + 60 -0.2 0.2 -0.4 0.016 71 + 61 -0.4 0.2 -0.4 0.016 72 + 62 0.4 0.2 -0.4 0.016 73 + 63 0.2 0.2 -0.4 0.016 74 + nkstot now = 63 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + + k-point number in this process = 63 + minimum distributed K point number = 63 + nks(nspin=2) = 126 + nkstot(nspin=2) = 126 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.0706011 0 0 0.016 + 3 -0.141202 0 0 0.016 + 4 0 -0.0706011 0 0.016 + 5 -0.0706011 -0.0706011 0 0.016 + 6 -0.141202 -0.0706011 0 0.016 + 7 0.141202 -0.0706011 0 0.016 + 8 0.0706011 -0.0706011 0 0.016 + 9 0 -0.141202 0 0.016 + 10 -0.0706011 -0.141202 0 0.016 + 11 -0.141202 -0.141202 0 0.016 + 12 0.141202 -0.141202 0 0.016 + 13 0.0706011 -0.141202 0 0.016 + 14 0 0 -0.0706011 0.016 + 15 -0.0706011 0 -0.0706011 0.016 + 16 -0.141202 0 -0.0706011 0.016 + 17 0.141202 0 -0.0706011 0.016 + 18 0.0706011 0 -0.0706011 0.016 + 19 0 -0.0706011 -0.0706011 0.016 + 20 -0.0706011 -0.0706011 -0.0706011 0.016 + 21 -0.141202 -0.0706011 -0.0706011 0.016 + 22 0.141202 -0.0706011 -0.0706011 0.016 + 23 0.0706011 -0.0706011 -0.0706011 0.016 + 24 0 -0.141202 -0.0706011 0.016 + 25 -0.0706011 -0.141202 -0.0706011 0.016 + 26 -0.141202 -0.141202 -0.0706011 0.016 + 27 0.141202 -0.141202 -0.0706011 0.016 + 28 0.0706011 -0.141202 -0.0706011 0.016 + 29 0 0.141202 -0.0706011 0.016 + 30 -0.0706011 0.141202 -0.0706011 0.016 + 31 -0.141202 0.141202 -0.0706011 0.016 + 32 0.141202 0.141202 -0.0706011 0.016 + 33 0.0706011 0.141202 -0.0706011 0.016 + 34 0 0.0706011 -0.0706011 0.016 + 35 -0.0706011 0.0706011 -0.0706011 0.016 + 36 -0.141202 0.0706011 -0.0706011 0.016 + 37 0.141202 0.0706011 -0.0706011 0.016 + 38 0.0706011 0.0706011 -0.0706011 0.016 + 39 0 0 -0.141202 0.016 + 40 -0.0706011 0 -0.141202 0.016 + 41 -0.141202 0 -0.141202 0.016 + 42 0.141202 0 -0.141202 0.016 + 43 0.0706011 0 -0.141202 0.016 + 44 0 -0.0706011 -0.141202 0.016 + 45 -0.0706011 -0.0706011 -0.141202 0.016 + 46 -0.141202 -0.0706011 -0.141202 0.016 + 47 0.141202 -0.0706011 -0.141202 0.016 + 48 0.0706011 -0.0706011 -0.141202 0.016 + 49 0 -0.141202 -0.141202 0.016 + 50 -0.0706011 -0.141202 -0.141202 0.016 + 51 -0.141202 -0.141202 -0.141202 0.016 + 52 0.141202 -0.141202 -0.141202 0.016 + 53 0.0706011 -0.141202 -0.141202 0.016 + 54 0 0.141202 -0.141202 0.016 + 55 -0.0706011 0.141202 -0.141202 0.016 + 56 -0.141202 0.141202 -0.141202 0.016 + 57 0.141202 0.141202 -0.141202 0.016 + 58 0.0706011 0.141202 -0.141202 0.016 + 59 0 0.0706011 -0.141202 0.016 + 60 -0.0706011 0.0706011 -0.141202 0.016 + 61 -0.141202 0.0706011 -0.141202 0.016 + 62 0.141202 0.0706011 -0.141202 0.016 + 63 0.0706011 0.0706011 -0.141202 0.016 + 64 0 0 0 0.008 + 65 -0.0706011 0 0 0.016 + 66 -0.141202 0 0 0.016 + 67 0 -0.0706011 0 0.016 + 68 -0.0706011 -0.0706011 0 0.016 + 69 -0.141202 -0.0706011 0 0.016 + 70 0.141202 -0.0706011 0 0.016 + 71 0.0706011 -0.0706011 0 0.016 + 72 0 -0.141202 0 0.016 + 73 -0.0706011 -0.141202 0 0.016 + 74 -0.141202 -0.141202 0 0.016 + 75 0.141202 -0.141202 0 0.016 + 76 0.0706011 -0.141202 0 0.016 + 77 0 0 -0.0706011 0.016 + 78 -0.0706011 0 -0.0706011 0.016 + 79 -0.141202 0 -0.0706011 0.016 + 80 0.141202 0 -0.0706011 0.016 + 81 0.0706011 0 -0.0706011 0.016 + 82 0 -0.0706011 -0.0706011 0.016 + 83 -0.0706011 -0.0706011 -0.0706011 0.016 + 84 -0.141202 -0.0706011 -0.0706011 0.016 + 85 0.141202 -0.0706011 -0.0706011 0.016 + 86 0.0706011 -0.0706011 -0.0706011 0.016 + 87 0 -0.141202 -0.0706011 0.016 + 88 -0.0706011 -0.141202 -0.0706011 0.016 + 89 -0.141202 -0.141202 -0.0706011 0.016 + 90 0.141202 -0.141202 -0.0706011 0.016 + 91 0.0706011 -0.141202 -0.0706011 0.016 + 92 0 0.141202 -0.0706011 0.016 + 93 -0.0706011 0.141202 -0.0706011 0.016 + 94 -0.141202 0.141202 -0.0706011 0.016 + 95 0.141202 0.141202 -0.0706011 0.016 + 96 0.0706011 0.141202 -0.0706011 0.016 + 97 0 0.0706011 -0.0706011 0.016 + 98 -0.0706011 0.0706011 -0.0706011 0.016 + 99 -0.141202 0.0706011 -0.0706011 0.016 + 100 0.141202 0.0706011 -0.0706011 0.016 + 101 0.0706011 0.0706011 -0.0706011 0.016 + 102 0 0 -0.141202 0.016 + 103 -0.0706011 0 -0.141202 0.016 + 104 -0.141202 0 -0.141202 0.016 + 105 0.141202 0 -0.141202 0.016 + 106 0.0706011 0 -0.141202 0.016 + 107 0 -0.0706011 -0.141202 0.016 + 108 -0.0706011 -0.0706011 -0.141202 0.016 + 109 -0.141202 -0.0706011 -0.141202 0.016 + 110 0.141202 -0.0706011 -0.141202 0.016 + 111 0.0706011 -0.0706011 -0.141202 0.016 + 112 0 -0.141202 -0.141202 0.016 + 113 -0.0706011 -0.141202 -0.141202 0.016 + 114 -0.141202 -0.141202 -0.141202 0.016 + 115 0.141202 -0.141202 -0.141202 0.016 + 116 0.0706011 -0.141202 -0.141202 0.016 + 117 0 0.141202 -0.141202 0.016 + 118 -0.0706011 0.141202 -0.141202 0.016 + 119 -0.141202 0.141202 -0.141202 0.016 + 120 0.141202 0.141202 -0.141202 0.016 + 121 0.0706011 0.141202 -0.141202 0.016 + 122 0 0.0706011 -0.141202 0.016 + 123 -0.0706011 0.0706011 -0.141202 0.016 + 124 -0.141202 0.0706011 -0.141202 0.016 + 125 0.141202 0.0706011 -0.141202 0.016 + 126 0.0706011 0.0706011 -0.141202 0.016 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + 64 0 0 0 0.008 + 65 -0.2 0 0 0.016 + 66 -0.4 0 0 0.016 + 67 0 -0.2 0 0.016 + 68 -0.2 -0.2 0 0.016 + 69 -0.4 -0.2 0 0.016 + 70 0.4 -0.2 0 0.016 + 71 0.2 -0.2 0 0.016 + 72 0 -0.4 0 0.016 + 73 -0.2 -0.4 0 0.016 + 74 -0.4 -0.4 0 0.016 + 75 0.4 -0.4 0 0.016 + 76 0.2 -0.4 0 0.016 + 77 0 0 -0.2 0.016 + 78 -0.2 0 -0.2 0.016 + 79 -0.4 0 -0.2 0.016 + 80 0.4 0 -0.2 0.016 + 81 0.2 0 -0.2 0.016 + 82 0 -0.2 -0.2 0.016 + 83 -0.2 -0.2 -0.2 0.016 + 84 -0.4 -0.2 -0.2 0.016 + 85 0.4 -0.2 -0.2 0.016 + 86 0.2 -0.2 -0.2 0.016 + 87 0 -0.4 -0.2 0.016 + 88 -0.2 -0.4 -0.2 0.016 + 89 -0.4 -0.4 -0.2 0.016 + 90 0.4 -0.4 -0.2 0.016 + 91 0.2 -0.4 -0.2 0.016 + 92 0 0.4 -0.2 0.016 + 93 -0.2 0.4 -0.2 0.016 + 94 -0.4 0.4 -0.2 0.016 + 95 0.4 0.4 -0.2 0.016 + 96 0.2 0.4 -0.2 0.016 + 97 0 0.2 -0.2 0.016 + 98 -0.2 0.2 -0.2 0.016 + 99 -0.4 0.2 -0.2 0.016 + 100 0.4 0.2 -0.2 0.016 + 101 0.2 0.2 -0.2 0.016 + 102 0 0 -0.4 0.016 + 103 -0.2 0 -0.4 0.016 + 104 -0.4 0 -0.4 0.016 + 105 0.4 0 -0.4 0.016 + 106 0.2 0 -0.4 0.016 + 107 0 -0.2 -0.4 0.016 + 108 -0.2 -0.2 -0.4 0.016 + 109 -0.4 -0.2 -0.4 0.016 + 110 0.4 -0.2 -0.4 0.016 + 111 0.2 -0.2 -0.4 0.016 + 112 0 -0.4 -0.4 0.016 + 113 -0.2 -0.4 -0.4 0.016 + 114 -0.4 -0.4 -0.4 0.016 + 115 0.4 -0.4 -0.4 0.016 + 116 0.2 -0.4 -0.4 0.016 + 117 0 0.4 -0.4 0.016 + 118 -0.2 0.4 -0.4 0.016 + 119 -0.4 0.4 -0.4 0.016 + 120 0.4 0.4 -0.4 0.016 + 121 0.2 0.4 -0.4 0.016 + 122 0 0.2 -0.4 0.016 + 123 -0.2 0.2 -0.4 0.016 + 124 -0.4 0.2 -0.4 0.016 + 125 0.4 0.2 -0.4 0.016 + 126 0.2 0.2 -0.4 0.016 + DONE : INIT K-POINTS Time : 0.0918497 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 100 + fft grid for wave functions = [ 36, 36, 36 ] + number of plane waves = 3239 + number of sticks = 261 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 16 202 + 2 16 202 + 3 16 204 + 4 16 202 + 5 16 202 + 6 16 202 + 7 16 202 + 8 16 202 + 9 16 202 + 10 16 202 + 11 16 202 + 12 17 203 + 13 17 203 + 14 17 203 + 15 17 203 + 16 17 203 + --------------- sum ------------------- + 16 261 3239 + DONE : INIT PLANEWAVE Time : 0.100088 (SEC) + + occupied bands = 16 + NLOCAL = 54 + NBANDS = 27 + NBANDS = 27 + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: Fe_gga_9au_100Ry_4s2p2d1f.orb + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 1005 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 901 0.01 9 1 1 + 2 0 1 901 0.01 9 1 1 + 3 0 2 901 0.01 9 1 1 + 4 0 3 901 0.01 9 1 1 + 5 1 0 901 0.01 9 1 1 + 6 1 1 901 0.01 9 1 1 + 7 2 0 901 0.01 9 1 1 + 8 2 1 901 0.01 9 1 1 + 9 3 0 901 0.01 9 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 6 + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + global2local_row dimension = 54 + global2local_col dimension = 54 + nloc = 196 + + ------------------------------------------- + SELF-CONSISTENT + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 9 + longest nonlocal projector rcut (Bohr) = 2.16 + searching radius is (Bohr)) = 22.3 + searching radius unit is (Bohr)) = 1.89 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 36, 36, 36 ] + big cell numbers in grid = [ 12, 12, 12 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 21, 21, 21 ] + dimension of extened grid = [ 55, 55, 55 ] + UnitCellTotal = 125 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 54 + ParaV.nnr = 36162 + nnrg = 482598 + + Warning_Memory_Consuming allocated: Gint::DMRGint 7.4 MB + + Warning_Memory_Consuming allocated: pvpR_reduced 7.36 MB + nnrg_last = 0 + nnrg_now = 482598 + + Warning_Memory_Consuming allocated: LOC::DM_R 7.36 MB + init_chg = atomic + DONE : INIT SCF Time : 0.42977 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + total magnetism (Bohr mag/cell) = -3.45777e-14 + absolute magnetism (Bohr mag/cell) = 5.78063 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.109538167784 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.1853437336 -6438.0168848660 +E_Harris -473.1632123829 -6437.7157723923 +E_Fermi 1.5322152876 20.8468584734 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + total magnetism (Bohr mag/cell) = 2.56062e-14 + absolute magnetism (Bohr mag/cell) = 5.67353 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.0990457880376 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.2984549822 -6439.5558423549 +E_Harris -476.8986908888 -6488.5395648280 +E_Fermi 1.5160472767 20.6268814000 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + total magnetism (Bohr mag/cell) = -3.91288e-13 + absolute magnetism (Bohr mag/cell) = 4.47073 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.0485547108888 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3433701385 -6440.1669444062 +E_Harris -473.1303601751 -6437.2687951731 +E_Fermi 1.3740256922 18.6945786118 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + total magnetism (Bohr mag/cell) = 1.91046e-12 + absolute magnetism (Bohr mag/cell) = 4.01569 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.0245922299633 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3658599448 -6440.4729339198 +E_Harris -469.6952138039 -6390.5312310610 +E_Fermi 1.4322038630 19.4861332344 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + total magnetism (Bohr mag/cell) = -6.00539e-12 + absolute magnetism (Bohr mag/cell) = 4.17603 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.0287408508413 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3630238383 -6440.4343467107 +E_Harris -472.0416434172 -6422.4560437578 +E_Fermi 1.4132862003 19.2287452291 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + total magnetism (Bohr mag/cell) = 2.35387e-11 + absolute magnetism (Bohr mag/cell) = 3.32697 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.0101406922428 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3646402882 -6440.4563396393 +E_Harris -472.1200146584 -6423.5223391979 +E_Fermi 1.4286503226 19.4377848375 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + total magnetism (Bohr mag/cell) = 8.87854e-11 + absolute magnetism (Bohr mag/cell) = 3.87855 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.0186203053756 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3685297837 -6440.5092589405 +E_Harris -473.2920960877 -6439.4693251564 +E_Fermi 1.4349570623 19.5235924330 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + total magnetism (Bohr mag/cell) = 6.64248e-11 + absolute magnetism (Bohr mag/cell) = 3.90496 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.0191278921366 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3651062130 -6440.4626788720 +E_Harris -473.2209256536 -6438.5010017235 +E_Fermi 1.4354453035 19.5302352945 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + total magnetism (Bohr mag/cell) = -2.49477e-10 + absolute magnetism (Bohr mag/cell) = 2.87168 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.00531452740884 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3790584748 -6440.6525091322 +E_Harris -473.3428924295 -6440.1604448416 +E_Fermi 1.4233352489 19.3654695496 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + total magnetism (Bohr mag/cell) = 5.48079e-10 + absolute magnetism (Bohr mag/cell) = 2.70793 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.00451033589055 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3788821361 -6440.6501099219 +E_Harris -473.4971955475 -6442.2598464661 +E_Fermi 1.4236665145 19.3699766491 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + total magnetism (Bohr mag/cell) = 3.20499e-09 + absolute magnetism (Bohr mag/cell) = 2.81818 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.0054175646621 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3766901402 -6440.6202862870 +E_Harris -473.5980864898 -6443.6325381588 +E_Fermi 1.4251712031 19.3904489875 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + total magnetism (Bohr mag/cell) = 3.1924e-08 + absolute magnetism (Bohr mag/cell) = 2.26166 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.0014991350553 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3799104046 -6440.6641002317 +E_Harris -473.5310439732 -6442.7203779236 +E_Fermi 1.4175331773 19.2865283154 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + total magnetism (Bohr mag/cell) = -2.39571e-07 + absolute magnetism (Bohr mag/cell) = 2.37165 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.00220119050302 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3796399119 -6440.6604199904 +E_Harris -473.4575994839 -6441.7211143824 +E_Fermi 1.4191022463 19.3078765944 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 14-------------------------------- + total magnetism (Bohr mag/cell) = 1.90478e-07 + absolute magnetism (Bohr mag/cell) = 2.13323 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.000863539718393 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3802635939 -6440.6689056194 +E_Harris -473.4371474528 -6441.4428502241 +E_Fermi 1.4158264494 19.2633070913 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 15-------------------------------- + total magnetism (Bohr mag/cell) = -9.13252e-07 + absolute magnetism (Bohr mag/cell) = 2.10186 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.000753270785635 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3800581024 -6440.6661097644 +E_Harris -473.3830917180 -6440.7073842219 +E_Fermi 1.4155827970 19.2599920299 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 16-------------------------------- + total magnetism (Bohr mag/cell) = 4.49651e-06 + absolute magnetism (Bohr mag/cell) = 1.94046 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.000248467141153 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803271821 -6440.6697707809 +E_Harris -473.3796824091 -6440.6609981947 +E_Fermi 1.4144267639 19.2442633929 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 17-------------------------------- + total magnetism (Bohr mag/cell) = -3.79752e-07 + absolute magnetism (Bohr mag/cell) = 1.93318 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.000224827166664 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803273648 -6440.6697732669 +E_Harris -473.3811982471 -6440.6816222280 +E_Fermi 1.4143504354 19.2432248905 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 18-------------------------------- + total magnetism (Bohr mag/cell) = -2.71669e-08 + absolute magnetism (Bohr mag/cell) = 1.93529 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.000230685374392 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803264932 -6440.6697614072 +E_Harris -473.3802532039 -6440.6687642554 +E_Fermi 1.4143660935 19.2434379295 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 19-------------------------------- + total magnetism (Bohr mag/cell) = -3.52072e-08 + absolute magnetism (Bohr mag/cell) = 1.91706 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.000181061282069 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803301776 -6440.6698115368 +E_Harris -473.3797278653 -6440.6616166573 +E_Fermi 1.4142372737 19.2416852458 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 20-------------------------------- + total magnetism (Bohr mag/cell) = 1.30327e-07 + absolute magnetism (Bohr mag/cell) = 1.91343 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.000171337879444 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803263716 -6440.6697597533 +E_Harris -473.3796125795 -6440.6600481138 +E_Fermi 1.4142107112 19.2413238444 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 21-------------------------------- + total magnetism (Bohr mag/cell) = -2.07979e-06 + absolute magnetism (Bohr mag/cell) = 1.88873 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.000107431648265 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3802984754 -6440.6693802066 +E_Harris -473.3792300657 -6440.6548437464 +E_Fermi 1.4140519480 19.2391637610 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 22-------------------------------- + total magnetism (Bohr mag/cell) = -1.95685e-06 + absolute magnetism (Bohr mag/cell) = 1.8295 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 3.45701889432e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803313151 -6440.6698270136 +E_Harris -473.3790052091 -6440.6517844158 +E_Fermi 1.4136822294 19.2341334818 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 23-------------------------------- + total magnetism (Bohr mag/cell) = -4.30703e-07 + absolute magnetism (Bohr mag/cell) = 1.84615 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 3.68031183554e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -473.3803341125 -6440.6698650733 +E_KS(sigma->0) -473.3055680878 -6439.6526211216 +E_Harris -473.3807473261 -6440.6754871328 +E_band -30.0739233291 -409.1767184903 +E_one_elec -185.4944301102 -2523.7811967617 +E_Hartree 110.2715564007 1500.3214943777 +E_xc -49.9409760721 -679.4818382626 +E_Ewald -348.0669522816 -4735.6938365232 +E_entropy(-TS) -0.1495320493 -2.0344879035 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi 1.4137845648 19.2355258262 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -6440.6698651 eV + EFERMI = 19.235525826 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 2 +SPIN UP : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -68.4884 0.00800000 + 2 -67.7089 0.00800000 + 3 -34.4994 0.00800000 + 4 -34.4994 0.00800000 + 5 -34.4994 0.00800000 + 6 -33.5099 0.00800000 + 7 -33.5099 0.00800000 + 8 -33.5099 0.00800000 + 9 10.7024 0.00800000 + 10 14.9908 0.00800000 + 11 14.9908 0.00800000 + 12 17.5363 0.00795348 + 13 17.5363 0.00795348 + 14 17.5363 0.00795348 + 15 19.2374 0.00399091 + 16 19.2374 0.00399091 + 17 20.2607 0.000511761 + 18 20.2607 0.000511761 + 19 20.2607 0.000511761 + 20 29.7039 0.00000 + 21 29.7039 0.00000 + 22 29.7039 0.00000 + 23 40.1860 0.00000 + 24 40.1860 0.00000 + 25 41.0472 0.00000 + 26 53.3122 0.00000 + 27 53.3122 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653517 + 17 19.5921 0.00477142 + 18 19.5921 0.00477142 + 19 20.0124 0.00198962 + 20 25.6735 0.00000 + 21 31.5154 0.00000 + 22 31.5154 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -68.4777 0.0160000 + 2 -67.7094 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2677 0.0147947 + 16 18.6167 0.0131346 + 17 18.6167 0.0131346 + 18 19.4505 0.00599653 + 19 19.7389 0.00363858 + 20 21.5190 5.57620e-06 + 21 35.9793 0.00000 + 22 35.9793 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5117 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653517 + 17 19.5921 0.00477142 + 18 19.5921 0.00477142 + 19 20.0124 0.00198962 + 20 25.6735 0.00000 + 21 31.5154 0.00000 + 22 31.5154 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -68.4777 0.0160000 + 2 -67.7094 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2677 0.0147947 + 16 18.6167 0.0131346 + 17 18.6167 0.0131346 + 18 19.4505 0.00599653 + 19 19.7389 0.00363858 + 20 21.5190 5.57620e-06 + 21 35.9793 0.00000 + 22 35.9793 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5117 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653517 + 17 19.5921 0.00477142 + 18 19.5921 0.00477142 + 19 20.0124 0.00198962 + 20 25.6735 0.00000 + 21 31.5154 0.00000 + 22 31.5154 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851274 + 16 19.1814 0.00851274 + 17 19.2612 0.00775635 + 18 19.7201 0.00377463 + 19 19.7201 0.00377463 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851274 + 16 19.1814 0.00851274 + 17 19.2612 0.00775635 + 18 19.7201 0.00377463 + 19 19.7201 0.00377463 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851274 + 16 19.1814 0.00851274 + 17 19.2612 0.00775635 + 18 19.7201 0.00377463 + 19 19.7201 0.00377463 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851274 + 16 19.1814 0.00851274 + 17 19.2612 0.00775635 + 18 19.7201 0.00377463 + 19 19.7201 0.00377463 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -68.4777 0.0160000 + 2 -67.7094 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2677 0.0147947 + 16 18.6167 0.0131346 + 17 18.6167 0.0131346 + 18 19.4505 0.00599653 + 19 19.7389 0.00363858 + 20 21.5190 5.57620e-06 + 21 35.9793 0.00000 + 22 35.9793 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5117 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280359 + 18 19.8643 0.00280359 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280359 + 18 19.8643 0.00280359 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280359 + 18 19.8643 0.00280359 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280359 + 18 19.8643 0.00280359 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591861 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260154 + 19 20.4330 0.000603002 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + +SPIN DOWN : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -68.4884 0.00800000 + 2 -67.7089 0.00800000 + 3 -34.4994 0.00800000 + 4 -34.4994 0.00800000 + 5 -34.4994 0.00800000 + 6 -33.5099 0.00800000 + 7 -33.5099 0.00800000 + 8 -33.5099 0.00800000 + 9 10.7024 0.00800000 + 10 14.9908 0.00800000 + 11 14.9908 0.00800000 + 12 17.5363 0.00795348 + 13 17.5363 0.00795348 + 14 17.5363 0.00795348 + 15 19.2374 0.00399091 + 16 19.2374 0.00399091 + 17 20.2607 0.000511762 + 18 20.2607 0.000511762 + 19 20.2607 0.000511762 + 20 29.7039 0.00000 + 21 29.7039 0.00000 + 22 29.7039 0.00000 + 23 40.1860 0.00000 + 24 40.1860 0.00000 + 25 41.0472 0.00000 + 26 53.3122 0.00000 + 27 53.3122 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653517 + 17 19.5921 0.00477142 + 18 19.5921 0.00477142 + 19 20.0124 0.00198962 + 20 25.6735 0.00000 + 21 31.5154 0.00000 + 22 31.5154 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -68.4777 0.0160000 + 2 -67.7094 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2677 0.0147947 + 16 18.6167 0.0131346 + 17 18.6167 0.0131346 + 18 19.4505 0.00599654 + 19 19.7389 0.00363858 + 20 21.5190 5.57621e-06 + 21 35.9793 0.00000 + 22 35.9793 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5117 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653517 + 17 19.5921 0.00477142 + 18 19.5921 0.00477142 + 19 20.0124 0.00198962 + 20 25.6735 0.00000 + 21 31.5154 0.00000 + 22 31.5154 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -68.4777 0.0160000 + 2 -67.7094 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2677 0.0147947 + 16 18.6167 0.0131346 + 17 18.6167 0.0131346 + 18 19.4505 0.00599654 + 19 19.7389 0.00363858 + 20 21.5190 5.57621e-06 + 21 35.9793 0.00000 + 22 35.9793 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5117 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653517 + 17 19.5921 0.00477142 + 18 19.5921 0.00477142 + 19 20.0124 0.00198962 + 20 25.6735 0.00000 + 21 31.5154 0.00000 + 22 31.5154 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851274 + 16 19.1814 0.00851274 + 17 19.2612 0.00775636 + 18 19.7201 0.00377464 + 19 19.7201 0.00377464 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851274 + 16 19.1814 0.00851274 + 17 19.2612 0.00775636 + 18 19.7201 0.00377464 + 19 19.7201 0.00377464 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5266 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5242 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152926 + 15 18.9304 0.0107961 + 16 18.9852 0.0103192 + 17 19.0561 0.00968115 + 18 19.2907 0.00747761 + 19 20.3429 0.000800949 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851274 + 16 19.1814 0.00851274 + 17 19.2612 0.00775636 + 18 19.7201 0.00377464 + 19 19.7201 0.00377464 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851274 + 16 19.1814 0.00851274 + 17 19.2612 0.00775636 + 18 19.7201 0.00377464 + 19 19.7201 0.00377464 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -68.4777 0.0160000 + 2 -67.7094 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2677 0.0147947 + 16 18.6167 0.0131346 + 17 18.6167 0.0131346 + 18 19.4505 0.00599654 + 19 19.7389 0.00363858 + 20 21.5190 5.57621e-06 + 21 35.9793 0.00000 + 22 35.9793 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5117 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100994 + 16 19.0099 0.0100994 + 17 19.8643 0.00280359 + 18 19.8643 0.00280359 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100994 + 16 19.0099 0.0100994 + 17 19.8643 0.00280359 + 18 19.8643 0.00280359 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100624 + 16 19.2592 0.00777540 + 17 19.4563 0.00594429 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15359e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100994 + 16 19.0099 0.0100994 + 17 19.8643 0.00280359 + 18 19.8643 0.00280359 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100994 + 16 19.0099 0.0100994 + 17 19.8643 0.00280359 + 18 19.8643 0.00280359 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670510 + 18 19.6990 0.00393020 + 19 20.0819 0.00167047 + 20 21.9774 3.73774e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5563 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838640 + 17 19.4592 0.00591862 + 18 19.9241 0.00245262 + 19 21.8119 1.04366e-06 + 20 23.7969 1.00786e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989427 + 17 19.3292 0.00711520 + 18 19.8981 0.00260155 + 19 20.4330 0.000603003 + 20 23.0046 1.74830e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + + + -------------------------------------------- + !FINAL_ETOT_IS -6440.669865073350 eV + -------------------------------------------- + + +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 39.20 9 4.36 100.00 +Driver reading 0.03 1 0.03 0.09 +Input Init 0.02 1 0.02 0.06 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 39.16 1 39.16 99.91 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.01 1 0.01 0.02 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.01 1 0.01 0.02 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.12 1 0.12 0.29 +LCAO_Orbitals Read_Orbitals 0.12 1 0.12 0.29 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.03 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.02 +Sphbes Spherical_Bessel 0.03 6030 0.00 0.09 +ppcell_vl init_vloc 0.00 1 0.00 0.01 +Ions opt_ions 38.81 1 38.81 99.00 +ESolver_KS_LCAO Run 38.81 1 38.81 99.00 +ESolver_KS_LCAO beforescf 0.06 1 0.06 0.16 +ESolver_KS_LCAO beforesolver 0.05 1 0.05 0.13 +ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.08 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.03 1 0.03 0.07 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.01 +Record_adj for_2d 0.00 1 0.00 0.01 +Grid_Driver Find_atom 0.00 112 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.00 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.01 +PW_Basis_Sup recip2real 0.03 219 0.00 0.07 +PW_Basis_Sup gathers_scatterp 0.01 219 0.00 0.02 +Potential init_pot 0.01 1 0.01 0.02 +Potential update_from_charge 0.14 24 0.01 0.35 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.13 24 0.01 0.34 +H_Hartree_pw v_hartree 0.01 24 0.00 0.02 +PW_Basis_Sup real2recip 0.03 240 0.00 0.08 +PW_Basis_Sup gatherp_scatters 0.01 240 0.00 0.02 +PotXC cal_v_eff 0.13 24 0.01 0.32 +XC_Functional v_xc 0.13 24 0.01 0.32 +Potential interpolate_vrs 0.00 24 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 38.43 23 1.67 98.05 +HamiltLCAO updateHk 18.68 2898 0.01 47.65 +OperatorLCAO init 17.71 8694 0.00 45.19 +Veff contributeHR 16.54 46 0.36 42.21 +Gint_interface cal_gint 27.76 69 0.40 70.82 +Gint_interface cal_gint_vlocal 15.79 46 0.34 40.29 +Gint_Tools cal_psir_ylm 2.18 9936 0.00 5.56 +Gint_k transfer_pvpR 0.75 46 0.02 1.92 +OverlapNew calculate_SR 0.09 1 0.09 0.24 +OverlapNew contributeHk 0.86 2898 0.00 2.21 +EkineticNew contributeHR 0.09 46 0.00 0.24 +EkineticNew calculate_HR 0.09 1 0.09 0.24 +NonlocalNew contributeHR 0.08 46 0.00 0.20 +NonlocalNew calculate_HR 0.07 1 0.07 0.18 +OperatorLCAO contributeHk 0.98 2898 0.00 2.49 +HSolverLCAO hamiltSolvePsiK 6.35 2898 0.00 16.19 +DiagoElpa elpa_solve 5.46 2898 0.00 13.93 +ElecStateLCAO psiToRho 13.41 23 0.58 34.20 +elecstate cal_dm 0.12 23 0.01 0.30 +psiMulPsiMpi pdgemm 0.11 2898 0.00 0.28 +DensityMatrix cal_DMR 0.66 23 0.03 1.70 + Local_Orbital_wfc wfc_2d_to_grid 0.19 3024 0.00 0.47 +Gint transfer_DMR 0.38 23 0.02 0.98 +Gint_interface cal_gint_rho 11.97 23 0.52 30.53 +Charge_Mixing get_drho 0.00 23 0.00 0.00 +Charge mix_rho 0.01 22 0.00 0.02 +Charge Pulay_mixing 0.00 22 0.00 0.01 +HamiltLCAO updateSk 0.04 126 0.00 0.09 +ModuleIO write_istate_info 0.02 1 0.02 0.05 +------------------------------------------------------------------------------------ + + NAME---------------|MEMORY(MB)-------- + total 459.7 + Gint::DMRGint 88.75 + pvpR_reduced 88.37 + LOC::DM_R 88.37 + Gint::hRGint 44.38 +TwoCenterTable: Kinetic 25.85 +TwoCenterTable: Overlap 25.85 +TwoCenterTable: Nonlocal 17.78 + meshball_pos 11.71 + GT::index2ucell 9.735 + GT::index2normal 8.676 + PW_B_K::gcar 7.836 + DensityMatrix::DMR 6.662 + DensityMatrix::DMK 5.606 + SLTK::Epd_atom_info 4.513 + Grid::AtomLink 4.245 + HamiltLCAO::hR 3.331 + HamiltLCAO::sR 2.989 + PW_B_K::gk2 2.612 + RealGauntTable 1.889 + FFT::grid 1.819 + Pot::veff_smooth 1.281 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Nov 17 17:00:23 2023 + Finish Time : Fri Nov 17 17:01:02 2023 + Total Time : 0 h 0 mins 39 secs diff --git a/examples/spin_polarized/AFM/reference/scf.output.ref b/examples/spin_polarized/AFM/reference/scf.output.ref new file mode 100644 index 0000000000..5a76fc513f --- /dev/null +++ b/examples/spin_polarized/AFM/reference/scf.output.ref @@ -0,0 +1,159 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Fri Nov 17 17:00:23 2023 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 12 * 12 * 12 + DONE(0.0776609 SEC) : SETUP UNITCELL + DONE(0.0918545 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS NBASE + 2 126 16 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe 4s2p2d1f-9au 27 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.100093 SEC) : INIT PLANEWAVE + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.429784 SEC) : INIT SCF + ITER TMAG AMAG ETOT(eV) EDIFF(eV) DRHO TIME(s) + GE1 -3.46e-14 5.78e+00 -6.438017e+03 0.000000e+00 1.095e-01 2.012e+00 + GE2 2.56e-14 5.67e+00 -6.439556e+03 -1.538957e+00 9.905e-02 1.676e+00 + GE3 -3.91e-13 4.47e+00 -6.440167e+03 -6.111021e-01 4.855e-02 1.681e+00 + GE4 1.91e-12 4.02e+00 -6.440473e+03 -3.059895e-01 2.459e-02 1.659e+00 + GE5 -6.01e-12 4.18e+00 -6.440434e+03 3.858721e-02 2.874e-02 1.665e+00 + GE6 2.35e-11 3.33e+00 -6.440456e+03 -2.199293e-02 1.014e-02 1.657e+00 + GE7 8.88e-11 3.88e+00 -6.440509e+03 -5.291930e-02 1.862e-02 1.662e+00 + GE8 6.64e-11 3.90e+00 -6.440463e+03 4.658007e-02 1.913e-02 1.663e+00 + GE9 -2.49e-10 2.87e+00 -6.440653e+03 -1.898303e-01 5.315e-03 1.659e+00 + GE10 5.48e-10 2.71e+00 -6.440650e+03 2.399210e-03 4.510e-03 1.664e+00 + GE11 3.20e-09 2.82e+00 -6.440620e+03 2.982363e-02 5.418e-03 1.664e+00 + GE12 3.19e-08 2.26e+00 -6.440664e+03 -4.381394e-02 1.499e-03 1.687e+00 + GE13 -2.40e-07 2.37e+00 -6.440660e+03 3.680241e-03 2.201e-03 1.668e+00 + GE14 1.90e-07 2.13e+00 -6.440669e+03 -8.485629e-03 8.635e-04 1.656e+00 + GE15 -9.13e-07 2.10e+00 -6.440666e+03 2.795855e-03 7.533e-04 1.654e+00 + GE16 4.50e-06 1.94e+00 -6.440670e+03 -3.661017e-03 2.485e-04 1.656e+00 + GE17 -3.80e-07 1.93e+00 -6.440670e+03 -2.486033e-06 2.248e-04 1.659e+00 + GE18 -2.72e-08 1.94e+00 -6.440670e+03 1.185966e-05 2.307e-04 1.690e+00 + GE19 -3.52e-08 1.92e+00 -6.440670e+03 -5.012953e-05 1.811e-04 1.669e+00 + GE20 1.30e-07 1.91e+00 -6.440670e+03 5.178345e-05 1.713e-04 1.657e+00 + GE21 -2.08e-06 1.89e+00 -6.440669e+03 3.795467e-04 1.074e-04 1.672e+00 + GE22 -1.96e-06 1.83e+00 -6.440670e+03 -4.468070e-04 3.457e-05 1.660e+00 + GE23 -4.31e-07 1.85e+00 -6.440670e+03 -3.805977e-05 3.680e-06 1.682e+00 +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 39.20 9 4.36 100.00 +Driver reading 0.03 1 0.03 0.09 +Input Init 0.02 1 0.02 0.06 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 39.16 1 39.16 99.91 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.01 1 0.01 0.02 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.01 1 0.01 0.02 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.12 1 0.12 0.29 +LCAO_Orbitals Read_Orbitals 0.12 1 0.12 0.29 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.03 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.02 +Sphbes Spherical_Bessel 0.03 6030 0.00 0.09 +ppcell_vl init_vloc 0.00 1 0.00 0.01 +Ions opt_ions 38.81 1 38.81 99.00 +ESolver_KS_LCAO Run 38.81 1 38.81 99.00 +ESolver_KS_LCAO beforescf 0.06 1 0.06 0.16 +ESolver_KS_LCAO beforesolver 0.05 1 0.05 0.13 +ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.08 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.03 1 0.03 0.07 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.01 +Record_adj for_2d 0.00 1 0.00 0.01 +Grid_Driver Find_atom 0.00 112 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.00 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.01 +PW_Basis_Sup recip2real 0.03 219 0.00 0.07 +PW_Basis_Sup gathers_scatterp 0.01 219 0.00 0.02 +Potential init_pot 0.01 1 0.01 0.02 +Potential update_from_charge 0.14 24 0.01 0.35 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.13 24 0.01 0.34 +H_Hartree_pw v_hartree 0.01 24 0.00 0.02 +PW_Basis_Sup real2recip 0.03 240 0.00 0.08 +PW_Basis_Sup gatherp_scatters 0.01 240 0.00 0.02 +PotXC cal_v_eff 0.13 24 0.01 0.32 +XC_Functional v_xc 0.13 24 0.01 0.32 +Potential interpolate_vrs 0.00 24 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 38.43 23 1.67 98.05 +HamiltLCAO updateHk 18.68 2898 0.01 47.65 +OperatorLCAO init 17.71 8694 0.00 45.19 +Veff contributeHR 16.54 46 0.36 42.21 +Gint_interface cal_gint 27.76 69 0.40 70.82 +Gint_interface cal_gint_vlocal 15.79 46 0.34 40.29 +Gint_Tools cal_psir_ylm 2.18 9936 0.00 5.56 +Gint_k transfer_pvpR 0.75 46 0.02 1.92 +OverlapNew calculate_SR 0.09 1 0.09 0.24 +OverlapNew contributeHk 0.86 2898 0.00 2.21 +EkineticNew contributeHR 0.09 46 0.00 0.24 +EkineticNew calculate_HR 0.09 1 0.09 0.24 +NonlocalNew contributeHR 0.08 46 0.00 0.20 +NonlocalNew calculate_HR 0.07 1 0.07 0.18 +OperatorLCAO contributeHk 0.98 2898 0.00 2.49 +HSolverLCAO hamiltSolvePsiK 6.35 2898 0.00 16.19 +DiagoElpa elpa_solve 5.46 2898 0.00 13.93 +ElecStateLCAO psiToRho 13.41 23 0.58 34.20 +elecstate cal_dm 0.12 23 0.01 0.30 +psiMulPsiMpi pdgemm 0.11 2898 0.00 0.28 +DensityMatrix cal_DMR 0.66 23 0.03 1.70 + Local_Orbital_wfc wfc_2d_to_grid 0.19 3024 0.00 0.47 +Gint transfer_DMR 0.38 23 0.02 0.98 +Gint_interface cal_gint_rho 11.97 23 0.52 30.53 +Charge_Mixing get_drho 0.00 23 0.00 0.00 +Charge mix_rho 0.01 22 0.00 0.02 +Charge Pulay_mixing 0.00 22 0.00 0.01 +HamiltLCAO updateSk 0.04 126 0.00 0.09 +ModuleIO write_istate_info 0.02 1 0.02 0.05 +------------------------------------------------------------------------------------ + + ---------------------------------------------------------- + + START Time : Fri Nov 17 17:00:23 2023 + FINISH Time : Fri Nov 17 17:01:02 2023 + TOTAL Time : 39 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/spin_polarized/AFM/run.sh b/examples/spin_polarized/AFM/run.sh new file mode 100644 index 0000000000..5a57ee041d --- /dev/null +++ b/examples/spin_polarized/AFM/run.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV) +ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV) +ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV) + +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/mulliken.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job is failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/spin_polarized/AFM_deltaspin/INPUT b/examples/spin_polarized/AFM_deltaspin/INPUT new file mode 100644 index 0000000000..bc4154b5f1 --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +suffix ABACUS +calculation scf +ecutwfc 100 +scf_thr 1.0e-5 +scf_nmax 200 +out_chg 0 +smearing_method gaussian +smearing_sigma 0.07 +mixing_type pulay +mixing_ndim 10 +mixing_beta 0.1 +ks_solver genelpa +basis_type lcao +symmetry 0 +nspin 2 +out_mul true + +#deltaspin +sc_mag_switch 1 +decay_grad_switch 0 +sc_thr 1e-10 +nsc 100 +nsc_min 2 +sc_file sc.json +alpha_trial 0.01 +sccut 3 diff --git a/examples/spin_polarized/AFM_deltaspin/KPT b/examples/spin_polarized/AFM_deltaspin/KPT new file mode 100644 index 0000000000..abc57daebe --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +5 5 5 0 0 0 diff --git a/examples/spin_polarized/AFM_deltaspin/STRU b/examples/spin_polarized/AFM_deltaspin/STRU new file mode 100644 index 0000000000..5837617f78 --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Fe 55.845 Fe_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Fe_gga_9au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS + 2.8328152400000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 2.8328152400000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 2.8328152400000000 +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 +0.0 0.0 0.0 mag 5 +0.5 0.5 0.5 mag -5 diff --git a/examples/spin_polarized/AFM_deltaspin/reference/mulliken.txt.ref b/examples/spin_polarized/AFM_deltaspin/reference/mulliken.txt.ref new file mode 100644 index 0000000000..51a6c9ab5c --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin/reference/mulliken.txt.ref @@ -0,0 +1,96 @@ +STEP: 0 +CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM + Total charge of spin 1: 14.98 + Total charge of spin 2: 14.98 + Total charge: 29.97 +Decomposed Mulliken populations +0 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2622 0.2443 0.5066 0.01791 + sum over m 0.2622 0.2443 0.5066 0.01791 +s 1 0.8963 0.8909 1.787 0.005365 + sum over m 0.8963 0.8909 1.787 0.005365 +s 2 0.01905 0.02057 0.03963 -0.001521 + sum over m 0.01905 0.02057 0.03963 -0.001521 +s 3 -0.0003324 3.935e-05 -0.0002931 -0.0003718 + sum over m -0.0003324 3.935e-05 -0.0002931 -0.0003718 + sum over m+zeta 1.177 1.156 2.333 0.02138 +pz 0 1.002 1.002 2.004 -0.0003122 +px 0 1.002 1.002 2.004 -0.0003122 +py 0 1.002 1.002 2.004 -0.0003122 + sum over m 3.006 3.007 6.013 -0.0009365 +pz 1 0.01768 0.0126 0.03028 0.005079 +px 1 0.01768 0.0126 0.03028 0.005079 +py 1 0.01768 0.0126 0.03028 0.005079 + sum over m 0.05303 0.0378 0.09083 0.01524 + sum over m+zeta 3.059 3.045 6.103 0.0143 +dz^2 0 0.7463 0.526 1.272 0.2202 +dxz 0 0.7566 0.5807 1.337 0.176 +dyz 0 0.7566 0.5807 1.337 0.176 +dx^2-y^2 0 0.7463 0.526 1.272 0.2202 +dxy 0 0.7566 0.5807 1.337 0.176 + sum over m 3.762 2.794 6.557 0.9684 +dz^2 1 -0.002843 -0.001017 -0.003859 -0.001826 +dxz 1 -0.000285 -0.0001735 -0.0004585 -0.0001115 +dyz 1 -0.000285 -0.0001735 -0.0004585 -0.0001115 +dx^2-y^2 1 -0.002843 -0.001017 -0.003859 -0.001826 +dxy 1 -0.000285 -0.0001735 -0.0004585 -0.0001115 + sum over m -0.00654 -0.002554 -0.009094 -0.003987 + sum over m+zeta 3.756 2.792 6.547 0.9644 +fz^3 0 -0.0001806 -9.014e-05 -0.0002708 -9.048e-05 +fxz^2 0 -5.599e-05 -3.212e-05 -8.811e-05 -2.388e-05 +fyz^2 0 -5.599e-05 -3.212e-05 -8.811e-05 -2.388e-05 +fzx^2-zy^2 0 1.878e-05 2.697e-06 2.148e-05 1.608e-05 +fxyz 0 0.0002073 0.0002332 0.0004404 -2.588e-05 +fx^3-3*xy^2 0 -0.0001058 -5.533e-05 -0.0001612 -5.052e-05 +f3yx^2-y^3 0 -0.0001058 -5.533e-05 -0.0001612 -5.052e-05 + sum over m -0.0002782 -2.919e-05 -0.0003074 -0.0002491 + sum over m+zeta -0.0002782 -2.919e-05 -0.0003074 -0.0002491 +Total Charge on atom: Fe 14.98 +Total Magnetism on atom: Fe 0.9998 + + +1 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2443 0.2622 0.5066 -0.01791 + sum over m 0.2443 0.2622 0.5066 -0.01791 +s 1 0.8909 0.8963 1.787 -0.005366 + sum over m 0.8909 0.8963 1.787 -0.005366 +s 2 0.02057 0.01905 0.03963 0.001521 + sum over m 0.02057 0.01905 0.03963 0.001521 +s 3 3.936e-05 -0.0003324 -0.0002931 0.0003718 + sum over m 3.936e-05 -0.0003324 -0.0002931 0.0003718 + sum over m+zeta 1.156 1.177 2.333 -0.02138 +pz 0 1.002 1.002 2.004 0.0003122 +px 0 1.002 1.002 2.004 0.0003122 +py 0 1.002 1.002 2.004 0.0003122 + sum over m 3.007 3.006 6.013 0.0009365 +pz 1 0.0126 0.01768 0.03028 -0.005078 +px 1 0.0126 0.01768 0.03028 -0.005078 +py 1 0.0126 0.01768 0.03028 -0.005078 + sum over m 0.0378 0.05303 0.09083 -0.01523 + sum over m+zeta 3.045 3.059 6.103 -0.0143 +dz^2 0 0.526 0.7463 1.272 -0.2202 +dxz 0 0.5807 0.7566 1.337 -0.176 +dyz 0 0.5807 0.7566 1.337 -0.176 +dx^2-y^2 0 0.526 0.7463 1.272 -0.2202 +dxy 0 0.5807 0.7566 1.337 -0.176 + sum over m 2.794 3.762 6.557 -0.9684 +dz^2 1 -0.001017 -0.002843 -0.003859 0.001826 +dxz 1 -0.0001735 -0.000285 -0.0004585 0.0001115 +dyz 1 -0.0001735 -0.000285 -0.0004585 0.0001115 +dx^2-y^2 1 -0.001017 -0.002843 -0.003859 0.001826 +dxy 1 -0.0001735 -0.000285 -0.0004585 0.0001115 + sum over m -0.002554 -0.00654 -0.009094 0.003986 + sum over m+zeta 2.792 3.756 6.547 -0.9644 +fz^3 0 -9.014e-05 -0.0001806 -0.0002708 9.048e-05 +fxz^2 0 -3.211e-05 -5.6e-05 -8.811e-05 2.389e-05 +fyz^2 0 -3.211e-05 -5.6e-05 -8.811e-05 2.389e-05 +fzx^2-zy^2 0 2.702e-06 1.877e-05 2.148e-05 -1.607e-05 +fxyz 0 0.0002332 0.0002073 0.0004404 2.59e-05 +fx^3-3*xy^2 0 -5.532e-05 -0.0001058 -0.0001612 5.052e-05 +f3yx^2-y^3 0 -5.532e-05 -0.0001058 -0.0001612 5.052e-05 + sum over m -2.916e-05 -0.0002783 -0.0003074 0.0002491 + sum over m+zeta -2.916e-05 -0.0002783 -0.0003074 0.0002491 +Total Charge on atom: Fe 14.98 +Total Magnetism on atom: Fe -0.9998 + + diff --git a/examples/spin_polarized/AFM_deltaspin/reference/running_scf.log.ref b/examples/spin_polarized/AFM_deltaspin/reference/running_scf.log.ref new file mode 100644 index 0000000000..5fb247b356 --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin/reference/running_scf.log.ref @@ -0,0 +1,4790 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Start Time is Fri Nov 17 17:00:21 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 16 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = Fe + L=0, number of zeta = 4 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 2 + magnetization of element 1 = 5 + magnetization of element 1 (atom2) = -5 + + TOTAL ATOM NUMBER = 2 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.0000000000 0.0000000000 0.0000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000000000 0.5000000000 0.5000000000 -5.0000 0.0000000000 0.0000000000 0.0000000000 + + The readin total magnetization is 0 + + Volume (Bohr^3) = 153.409 + Volume (A^3) = 22.7329 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +2.83282 +0 +0 + +0 +2.83282 +0 + +0 +0 +2.83282 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.353006 -0 +0 + -0 +0.353006 -0 + +0 -0 +0.353006 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Fe_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 16 + lmax = 2 + number of zeta = 0 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 0 + NLOCAL = 54 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + fft grid for charge/potential = [ 36, 36, 36 ] + fft grid division = [ 3, 3, 3 ] + big fft grid for charge/potential = [ 12, 12, 12 ] + nbxx = 144 + nrxx = 3888 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 20719 + number of sticks = 917 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 56 1296 + 2 56 1296 + 3 56 1296 + 4 57 1295 + 5 57 1295 + 6 57 1295 + 7 57 1295 + 8 59 1295 + 9 59 1295 + 10 58 1294 + 11 58 1294 + 12 58 1294 + 13 58 1294 + 14 57 1295 + 15 57 1295 + 16 57 1295 + --------------- sum ------------------- + 16 917 20719 + number of |g| = 202 + max |g| = 36.1378 + min |g| = 0.124613 + + SETUP THE ELECTRONS NUMBER + electron number of element Fe = 16 + total electron number of element Fe = 32 + AUTOSET number of electrons: = 32 + DONE : SETUP UNITCELL Time : 0.0777982 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 2 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 125 + nkstot_ibz = 63 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 0.008 0 + 2 -0.2 0 0 0.016 1 + 3 -0.4 0 0 0.016 2 + 4 0 -0.2 0 0.016 5 + 5 -0.2 -0.2 0 0.016 6 + 6 -0.4 -0.2 0 0.016 7 + 7 0.4 -0.2 0 0.016 8 + 8 0.2 -0.2 0 0.016 9 + 9 0 -0.4 0 0.016 10 + 10 -0.2 -0.4 0 0.016 11 + 11 -0.4 -0.4 0 0.016 12 + 12 0.4 -0.4 0 0.016 13 + 13 0.2 -0.4 0 0.016 14 + 14 0 0 -0.2 0.016 25 + 15 -0.2 0 -0.2 0.016 26 + 16 -0.4 0 -0.2 0.016 27 + 17 0.4 0 -0.2 0.016 28 + 18 0.2 0 -0.2 0.016 29 + 19 0 -0.2 -0.2 0.016 30 + 20 -0.2 -0.2 -0.2 0.016 31 + 21 -0.4 -0.2 -0.2 0.016 32 + 22 0.4 -0.2 -0.2 0.016 33 + 23 0.2 -0.2 -0.2 0.016 34 + 24 0 -0.4 -0.2 0.016 35 + 25 -0.2 -0.4 -0.2 0.016 36 + 26 -0.4 -0.4 -0.2 0.016 37 + 27 0.4 -0.4 -0.2 0.016 38 + 28 0.2 -0.4 -0.2 0.016 39 + 29 0 0.4 -0.2 0.016 40 + 30 -0.2 0.4 -0.2 0.016 41 + 31 -0.4 0.4 -0.2 0.016 42 + 32 0.4 0.4 -0.2 0.016 43 + 33 0.2 0.4 -0.2 0.016 44 + 34 0 0.2 -0.2 0.016 45 + 35 -0.2 0.2 -0.2 0.016 46 + 36 -0.4 0.2 -0.2 0.016 47 + 37 0.4 0.2 -0.2 0.016 48 + 38 0.2 0.2 -0.2 0.016 49 + 39 0 0 -0.4 0.016 50 + 40 -0.2 0 -0.4 0.016 51 + 41 -0.4 0 -0.4 0.016 52 + 42 0.4 0 -0.4 0.016 53 + 43 0.2 0 -0.4 0.016 54 + 44 0 -0.2 -0.4 0.016 55 + 45 -0.2 -0.2 -0.4 0.016 56 + 46 -0.4 -0.2 -0.4 0.016 57 + 47 0.4 -0.2 -0.4 0.016 58 + 48 0.2 -0.2 -0.4 0.016 59 + 49 0 -0.4 -0.4 0.016 60 + 50 -0.2 -0.4 -0.4 0.016 61 + 51 -0.4 -0.4 -0.4 0.016 62 + 52 0.4 -0.4 -0.4 0.016 63 + 53 0.2 -0.4 -0.4 0.016 64 + 54 0 0.4 -0.4 0.016 65 + 55 -0.2 0.4 -0.4 0.016 66 + 56 -0.4 0.4 -0.4 0.016 67 + 57 0.4 0.4 -0.4 0.016 68 + 58 0.2 0.4 -0.4 0.016 69 + 59 0 0.2 -0.4 0.016 70 + 60 -0.2 0.2 -0.4 0.016 71 + 61 -0.4 0.2 -0.4 0.016 72 + 62 0.4 0.2 -0.4 0.016 73 + 63 0.2 0.2 -0.4 0.016 74 + nkstot now = 63 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 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+ 112 0 -0.141202 -0.141202 0.016 + 113 -0.0706011 -0.141202 -0.141202 0.016 + 114 -0.141202 -0.141202 -0.141202 0.016 + 115 0.141202 -0.141202 -0.141202 0.016 + 116 0.0706011 -0.141202 -0.141202 0.016 + 117 0 0.141202 -0.141202 0.016 + 118 -0.0706011 0.141202 -0.141202 0.016 + 119 -0.141202 0.141202 -0.141202 0.016 + 120 0.141202 0.141202 -0.141202 0.016 + 121 0.0706011 0.141202 -0.141202 0.016 + 122 0 0.0706011 -0.141202 0.016 + 123 -0.0706011 0.0706011 -0.141202 0.016 + 124 -0.141202 0.0706011 -0.141202 0.016 + 125 0.141202 0.0706011 -0.141202 0.016 + 126 0.0706011 0.0706011 -0.141202 0.016 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + 64 0 0 0 0.008 + 65 -0.2 0 0 0.016 + 66 -0.4 0 0 0.016 + 67 0 -0.2 0 0.016 + 68 -0.2 -0.2 0 0.016 + 69 -0.4 -0.2 0 0.016 + 70 0.4 -0.2 0 0.016 + 71 0.2 -0.2 0 0.016 + 72 0 -0.4 0 0.016 + 73 -0.2 -0.4 0 0.016 + 74 -0.4 -0.4 0 0.016 + 75 0.4 -0.4 0 0.016 + 76 0.2 -0.4 0 0.016 + 77 0 0 -0.2 0.016 + 78 -0.2 0 -0.2 0.016 + 79 -0.4 0 -0.2 0.016 + 80 0.4 0 -0.2 0.016 + 81 0.2 0 -0.2 0.016 + 82 0 -0.2 -0.2 0.016 + 83 -0.2 -0.2 -0.2 0.016 + 84 -0.4 -0.2 -0.2 0.016 + 85 0.4 -0.2 -0.2 0.016 + 86 0.2 -0.2 -0.2 0.016 + 87 0 -0.4 -0.2 0.016 + 88 -0.2 -0.4 -0.2 0.016 + 89 -0.4 -0.4 -0.2 0.016 + 90 0.4 -0.4 -0.2 0.016 + 91 0.2 -0.4 -0.2 0.016 + 92 0 0.4 -0.2 0.016 + 93 -0.2 0.4 -0.2 0.016 + 94 -0.4 0.4 -0.2 0.016 + 95 0.4 0.4 -0.2 0.016 + 96 0.2 0.4 -0.2 0.016 + 97 0 0.2 -0.2 0.016 + 98 -0.2 0.2 -0.2 0.016 + 99 -0.4 0.2 -0.2 0.016 + 100 0.4 0.2 -0.2 0.016 + 101 0.2 0.2 -0.2 0.016 + 102 0 0 -0.4 0.016 + 103 -0.2 0 -0.4 0.016 + 104 -0.4 0 -0.4 0.016 + 105 0.4 0 -0.4 0.016 + 106 0.2 0 -0.4 0.016 + 107 0 -0.2 -0.4 0.016 + 108 -0.2 -0.2 -0.4 0.016 + 109 -0.4 -0.2 -0.4 0.016 + 110 0.4 -0.2 -0.4 0.016 + 111 0.2 -0.2 -0.4 0.016 + 112 0 -0.4 -0.4 0.016 + 113 -0.2 -0.4 -0.4 0.016 + 114 -0.4 -0.4 -0.4 0.016 + 115 0.4 -0.4 -0.4 0.016 + 116 0.2 -0.4 -0.4 0.016 + 117 0 0.4 -0.4 0.016 + 118 -0.2 0.4 -0.4 0.016 + 119 -0.4 0.4 -0.4 0.016 + 120 0.4 0.4 -0.4 0.016 + 121 0.2 0.4 -0.4 0.016 + 122 0 0.2 -0.4 0.016 + 123 -0.2 0.2 -0.4 0.016 + 124 -0.4 0.2 -0.4 0.016 + 125 0.4 0.2 -0.4 0.016 + 126 0.2 0.2 -0.4 0.016 + DONE : INIT K-POINTS Time : 0.0905599 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 100 + fft grid for wave functions = [ 36, 36, 36 ] + number of plane waves = 3239 + number of sticks = 261 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 16 202 + 2 16 202 + 3 16 204 + 4 16 202 + 5 16 202 + 6 16 202 + 7 16 202 + 8 16 202 + 9 16 202 + 10 16 202 + 11 16 202 + 12 17 203 + 13 17 203 + 14 17 203 + 15 17 203 + 16 17 203 + --------------- sum ------------------- + 16 261 3239 + DONE : INIT PLANEWAVE Time : 0.0987672 (SEC) + + occupied bands = 16 + NLOCAL = 54 + NBANDS = 27 + NBANDS = 27 + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: Fe_gga_9au_100Ry_4s2p2d1f.orb + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 1005 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 901 0.01 9 1 1 + 2 0 1 901 0.01 9 1 1 + 3 0 2 901 0.01 9 1 1 + 4 0 3 901 0.01 9 1 1 + 5 1 0 901 0.01 9 1 1 + 6 1 1 901 0.01 9 1 1 + 7 2 0 901 0.01 9 1 1 + 8 2 1 901 0.01 9 1 1 + 9 3 0 901 0.01 9 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 6 + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + global2local_row dimension = 54 + global2local_col dimension = 54 + nloc = 196 + + ------------------------------------------- + SELF-CONSISTENT + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 9 + longest nonlocal projector rcut (Bohr) = 2.16 + searching radius is (Bohr)) = 22.3 + searching radius unit is (Bohr)) = 1.89 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 36, 36, 36 ] + big cell numbers in grid = [ 12, 12, 12 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 21, 21, 21 ] + dimension of extened grid = [ 55, 55, 55 ] + UnitCellTotal = 125 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 54 + ParaV.nnr = 36162 + nnrg = 482598 + + Warning_Memory_Consuming allocated: Gint::DMRGint 7.4 MB + + Warning_Memory_Consuming allocated: pvpR_reduced 7.36 MB + nnrg_last = 0 + nnrg_now = 482598 + + Warning_Memory_Consuming allocated: LOC::DM_R 7.36 MB + init_chg = atomic + DONE : INIT SCF Time : 0.4441 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + total magnetism (Bohr mag/cell) = -3.45777e-14 + absolute magnetism (Bohr mag/cell) = 5.78063 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.109538167784 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.1853437336 -6438.0168848660 +E_Harris -473.1632123829 -6437.7157723923 +E_Fermi 1.5322152876 20.8468584734 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + total magnetism (Bohr mag/cell) = -0.239956 + absolute magnetism (Bohr mag/cell) = 2.17445 + nelec for spin up = 15.88 + nelec for spin down = 16.12 + + Density error is 0.213476278327 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -472.9105395961 -6434.2779827614 +E_Harris -476.7162166417 -6486.0568753297 +E_Fermi 1.4756428199 20.0771505631 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + total magnetism (Bohr mag/cell) = -0.263391 + absolute magnetism (Bohr mag/cell) = 2.2182 + nelec for spin up = 15.8683 + nelec for spin down = 16.1317 + + Density error is 0.235901606396 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3237892188 -6439.9005323265 +E_Harris -475.7902559443 -6473.4585337208 +E_Fermi 1.4910968782 20.2874138133 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + total magnetism (Bohr mag/cell) = -0.254844 + absolute magnetism (Bohr mag/cell) = 2.07678 + nelec for spin up = 15.8726 + nelec for spin down = 16.1274 + + Density error is 0.12690947476 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3832362878 -6440.7093511947 +E_Harris -475.9358562319 -6475.4395272625 +E_Fermi 1.4327555481 19.4936392958 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + total magnetism (Bohr mag/cell) = -0.0741845 + absolute magnetism (Bohr mag/cell) = 1.89631 + nelec for spin up = 15.9629 + nelec for spin down = 16.0371 + + Density error is 0.0266513168287 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3770452827 -6440.6251182481 +E_Harris -472.3792366239 -6427.0492349747 +E_Fermi 1.3728404552 18.6784526351 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + total magnetism (Bohr mag/cell) = -0.0243488 + absolute magnetism (Bohr mag/cell) = 1.85658 + nelec for spin up = 15.9878 + nelec for spin down = 16.0122 + + Density error is 0.0141828050694 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3786825121 -6440.6473938969 +E_Harris -471.3690926444 -6413.3055210538 +E_Fermi 1.4095535565 19.1779600039 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + total magnetism (Bohr mag/cell) = -0.0197046 + absolute magnetism (Bohr mag/cell) = 1.85094 + nelec for spin up = 15.9901 + nelec for spin down = 16.0099 + + Density error is 0.0111421520634 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3796689210 -6440.6608146796 +E_Harris -473.2126456801 -6438.3883469045 +E_Fermi 1.4157770835 19.2626354332 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + total magnetism (Bohr mag/cell) = -0.000998856 + absolute magnetism (Bohr mag/cell) = 1.84534 + nelec for spin up = 15.9995 + nelec for spin down = 16.0005 + + Density error is 0.00745840799407 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3797740930 -6440.6622456174 +E_Harris -473.4231049523 -6441.2517922028 +E_Fermi 1.4133211174 19.2292203006 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + total magnetism (Bohr mag/cell) = -0.00055899 + absolute magnetism (Bohr mag/cell) = 1.84537 + nelec for spin up = 15.9997 + nelec for spin down = 16.0003 + + Density error is 0.00127459435104 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3802950628 -6440.6693337759 +E_Harris -473.3608078429 -6440.4041965469 +E_Fermi 1.4140599498 19.2392726308 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + total magnetism (Bohr mag/cell) = -0.000546494 + absolute magnetism (Bohr mag/cell) = 1.8455 + nelec for spin up = 15.9997 + nelec for spin down = 16.0003 + + Density error is 0.000824377984976 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803009988 -6440.6694145394 +E_Harris -473.3947522448 -6440.8660338278 +E_Fermi 1.4138996922 19.2370922143 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + total magnetism (Bohr mag/cell) = 0.000414452 + absolute magnetism (Bohr mag/cell) = 1.84581 + nelec for spin up = 16.0002 + nelec for spin down = 15.9998 + + Density error is 0.000344667876935 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803211615 -6440.6696888661 +E_Harris -473.3866838863 -6440.7562581789 +E_Fermi 1.4138799201 19.2368232006 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + total magnetism (Bohr mag/cell) = -2.55392e-05 + absolute magnetism (Bohr mag/cell) = 1.84609 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.000120662179267 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803321260 -6440.6698380463 +E_Harris -473.3883776167 -6440.7793025633 +E_Fermi 1.4139414201 19.2376599510 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + total magnetism (Bohr mag/cell) = -5.71119e-05 + absolute magnetism (Bohr mag/cell) = 1.84617 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.000140565812814 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803351681 -6440.6698794365 +E_Harris -473.3831842513 -6440.7086432009 +E_Fermi 1.4136579466 19.2338030966 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 14-------------------------------- + total magnetism (Bohr mag/cell) = -2.1402e-05 + absolute magnetism (Bohr mag/cell) = 1.84619 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 4.02850862329e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803339607 -6440.6698630086 +E_Harris -473.3737800437 -6440.5806923926 +E_Fermi 1.4137497197 19.2350517338 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 15-------------------------------- + total magnetism (Bohr mag/cell) = -1.08698e-05 + absolute magnetism (Bohr mag/cell) = 1.8462 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 2.73082862379e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3803338004 -6440.6698608268 +E_Harris -473.3773049127 -6440.6286506964 +E_Fermi 1.4137365114 19.2348720250 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 16-------------------------------- + total magnetism (Bohr mag/cell) = 4.30989e-06 + absolute magnetism (Bohr mag/cell) = 1.84619 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 1.26817941134e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -473.3803334157 -6440.6698555934 +E_KS(sigma->0) -473.3055675116 -6439.6526132819 +E_Harris -473.3782291095 -6440.6412250393 +E_band -30.0739243787 -409.1767327712 +E_one_elec -185.4944383826 -2523.7813093138 +E_Hartree 110.2715633665 1500.3215891525 +E_xc -49.9409787917 -679.4818752645 +E_Ewald -348.0669522816 -4735.6938365232 +E_entropy(-TS) -0.1495318082 -2.0344846231 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi 1.4137848913 19.2355302681 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -6440.6698556 eV + EFERMI = 19.235530268 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 2 +SPIN UP : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -68.4884 0.00800000 + 2 -67.7089 0.00800000 + 3 -34.4994 0.00800000 + 4 -34.4994 0.00800000 + 5 -34.4994 0.00800000 + 6 -33.5099 0.00800000 + 7 -33.5099 0.00800000 + 8 -33.5099 0.00800000 + 9 10.7024 0.00800000 + 10 14.9908 0.00800000 + 11 14.9908 0.00800000 + 12 17.5363 0.00795348 + 13 17.5363 0.00795348 + 14 17.5363 0.00795348 + 15 19.2374 0.00399091 + 16 19.2374 0.00399091 + 17 20.2607 0.000511757 + 18 20.2607 0.000511757 + 19 20.2607 0.000511757 + 20 29.7039 0.00000 + 21 29.7039 0.00000 + 22 29.7039 0.00000 + 23 40.1860 0.00000 + 24 40.1860 0.00000 + 25 41.0472 0.00000 + 26 53.3122 0.00000 + 27 53.3122 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653521 + 17 19.5922 0.00477139 + 18 19.5922 0.00477139 + 19 20.0124 0.00198960 + 20 25.6735 0.00000 + 21 31.5154 0.00000 + 22 31.5154 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -68.4777 0.0160000 + 2 -67.7094 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2676 0.0147947 + 16 18.6167 0.0131346 + 17 18.6167 0.0131346 + 18 19.4505 0.00599644 + 19 19.7389 0.00363863 + 20 21.5190 5.57640e-06 + 21 35.9793 0.00000 + 22 35.9793 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5117 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653521 + 17 19.5922 0.00477139 + 18 19.5922 0.00477139 + 19 20.0124 0.00198960 + 20 25.6735 0.00000 + 21 31.5154 0.00000 + 22 31.5154 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968112 + 18 19.2907 0.00747762 + 19 20.3429 0.000800944 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9036 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968112 + 18 19.2907 0.00747762 + 19 20.3429 0.000800944 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9036 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -68.4777 0.0160000 + 2 -67.7094 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2676 0.0147947 + 16 18.6167 0.0131346 + 17 18.6167 0.0131346 + 18 19.4505 0.00599644 + 19 19.7389 0.00363863 + 20 21.5190 5.57640e-06 + 21 35.9793 0.00000 + 22 35.9793 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5117 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5610 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5804 0.0160000 + 10 14.9521 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142647 + 15 19.0140 0.0100624 + 16 19.2592 0.00777542 + 17 19.4563 0.00594430 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15376e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3357 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5610 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5804 0.0160000 + 10 14.9521 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142647 + 15 19.0140 0.0100624 + 16 19.2592 0.00777542 + 17 19.4563 0.00594430 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15376e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3357 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653521 + 17 19.5922 0.00477139 + 18 19.5922 0.00477139 + 19 20.0124 0.00198960 + 20 25.6735 0.00000 + 21 31.5154 0.00000 + 22 31.5154 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968112 + 18 19.2907 0.00747762 + 19 20.3429 0.000800944 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9036 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968112 + 18 19.2907 0.00747762 + 19 20.3429 0.000800944 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9036 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968112 + 18 19.2907 0.00747762 + 19 20.3429 0.000800944 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9036 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4965 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9848 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159526 + 15 19.1814 0.00851275 + 16 19.1814 0.00851275 + 17 19.2612 0.00775634 + 18 19.7201 0.00377463 + 19 19.7201 0.00377463 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8225 0.00000 + 24 41.8225 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4965 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9848 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159526 + 15 19.1814 0.00851275 + 16 19.1814 0.00851275 + 17 19.2612 0.00775634 + 18 19.7201 0.00377463 + 19 19.7201 0.00377463 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8225 0.00000 + 24 41.8225 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -68.4808 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968112 + 18 19.2907 0.00747762 + 19 20.3429 0.000800944 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9036 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4965 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9848 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159526 + 15 19.1814 0.00851275 + 16 19.1814 0.00851275 + 17 19.2612 0.00775634 + 18 19.7201 0.00377463 + 19 19.7201 0.00377463 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8225 0.00000 + 24 41.8225 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -68.4780 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4965 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9848 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159526 + 15 19.1814 0.00851275 + 16 19.1814 0.00851275 + 17 19.2612 0.00775634 + 18 19.7201 0.00377463 + 19 19.7201 0.00377463 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8225 0.00000 + 24 41.8225 0.00000 + 25 43.0836 0.00000 + 26 46.5469 0.00000 + 27 47.4258 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -68.4777 0.0160000 + 2 -67.7094 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2676 0.0147947 + 16 18.6167 0.0131346 + 17 18.6167 0.0131346 + 18 19.4505 0.00599644 + 19 19.7389 0.00363863 + 20 21.5190 5.57640e-06 + 21 35.9793 0.00000 + 22 35.9793 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5117 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5610 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5804 0.0160000 + 10 14.9521 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142647 + 15 19.0140 0.0100624 + 16 19.2592 0.00777542 + 17 19.4563 0.00594430 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15376e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3357 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5610 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5804 0.0160000 + 10 14.9521 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142647 + 15 19.0140 0.0100624 + 16 19.2592 0.00777542 + 17 19.4563 0.00594430 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15376e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3357 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5610 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5804 0.0160000 + 10 14.9521 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142647 + 15 19.0140 0.0100624 + 16 19.2592 0.00777542 + 17 19.4563 0.00594430 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15376e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3357 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280354 + 18 19.8643 0.00280354 + 19 24.1717 1.84563e-15 + 20 27.4732 0.00000 + 21 27.4732 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280354 + 18 19.8643 0.00280354 + 19 24.1717 1.84563e-15 + 20 27.4732 0.00000 + 21 27.4732 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5610 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5804 0.0160000 + 10 14.9521 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142647 + 15 19.0140 0.0100624 + 16 19.2592 0.00777542 + 17 19.4563 0.00594430 + 18 20.1941 0.00123716 + 19 20.4930 0.000494996 + 20 21.6222 3.15376e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3357 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280354 + 18 19.8643 0.00280354 + 19 24.1717 1.84563e-15 + 20 27.4732 0.00000 + 21 27.4732 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5896 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280354 + 18 19.8643 0.00280354 + 19 24.1717 1.84563e-15 + 20 27.4732 0.00000 + 21 27.4732 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5084 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9897 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123075 + 17 19.3731 0.00670508 + 18 19.6990 0.00393023 + 19 20.0820 0.00167046 + 20 21.9774 3.73791e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2947 0.00000 + 26 44.0130 0.00000 + 27 49.3323 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -68.4704 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4760 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102893 + 16 19.1947 0.00838647 + 17 19.4592 0.00591859 + 18 19.9241 0.00245258 + 19 21.8119 1.04369e-06 + 20 23.7969 1.00796e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0567 0.00000 + 26 41.3478 0.00000 + 27 58.5362 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -68.4737 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989429 + 17 19.3292 0.00711527 + 18 19.8981 0.00260152 + 19 20.4330 0.000603007 + 20 23.0046 1.74841e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + +SPIN DOWN : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -68.4884 0.00800000 + 2 -67.7089 0.00800000 + 3 -34.4994 0.00800000 + 4 -34.4994 0.00800000 + 5 -34.4994 0.00800000 + 6 -33.5099 0.00800000 + 7 -33.5099 0.00800000 + 8 -33.5099 0.00800000 + 9 10.7024 0.00800000 + 10 14.9908 0.00800000 + 11 14.9908 0.00800000 + 12 17.5363 0.00795348 + 13 17.5363 0.00795348 + 14 17.5363 0.00795348 + 15 19.2374 0.00399092 + 16 19.2374 0.00399092 + 17 20.2607 0.000511757 + 18 20.2607 0.000511757 + 19 20.2607 0.000511757 + 20 29.7040 0.00000 + 21 29.7040 0.00000 + 22 29.7040 0.00000 + 23 40.1861 0.00000 + 24 40.1861 0.00000 + 25 41.0472 0.00000 + 26 53.3122 0.00000 + 27 53.3122 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653518 + 17 19.5922 0.00477138 + 18 19.5922 0.00477138 + 19 20.0124 0.00198960 + 20 25.6735 0.00000 + 21 31.5155 0.00000 + 22 31.5155 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -68.4777 0.0160000 + 2 -67.7093 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2677 0.0147947 + 16 18.6167 0.0131345 + 17 18.6167 0.0131345 + 18 19.4505 0.00599643 + 19 19.7389 0.00363860 + 20 21.5190 5.57602e-06 + 21 35.9794 0.00000 + 22 35.9794 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5118 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653518 + 17 19.5922 0.00477138 + 18 19.5922 0.00477138 + 19 20.0124 0.00198960 + 20 25.6735 0.00000 + 21 31.5155 0.00000 + 22 31.5155 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -68.4807 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968108 + 18 19.2907 0.00747763 + 19 20.3429 0.000800943 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -68.4807 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968108 + 18 19.2907 0.00747763 + 19 20.3429 0.000800943 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -68.4777 0.0160000 + 2 -67.7093 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2677 0.0147947 + 16 18.6167 0.0131345 + 17 18.6167 0.0131345 + 18 19.4505 0.00599643 + 19 19.7389 0.00363860 + 20 21.5190 5.57602e-06 + 21 35.9794 0.00000 + 22 35.9794 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5118 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100623 + 16 19.2592 0.00777540 + 17 19.4563 0.00594430 + 18 20.1941 0.00123715 + 19 20.4930 0.000494993 + 20 21.6222 3.15346e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100623 + 16 19.2592 0.00777540 + 17 19.4563 0.00594430 + 18 20.1941 0.00123715 + 19 20.4930 0.000494993 + 20 21.6222 3.15346e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -68.4842 0.0160000 + 2 -67.7090 0.0160000 + 3 -34.5143 0.0160000 + 4 -34.4898 0.0160000 + 5 -34.4898 0.0160000 + 6 -33.5415 0.0160000 + 7 -33.5164 0.0160000 + 8 -33.5164 0.0160000 + 9 11.5155 0.0160000 + 10 15.2824 0.0160000 + 11 15.3522 0.0160000 + 12 17.5162 0.0159146 + 13 17.5162 0.0159146 + 14 17.7527 0.0157786 + 15 18.8361 0.0115749 + 16 19.3915 0.00653518 + 17 19.5922 0.00477138 + 18 19.5922 0.00477138 + 19 20.0124 0.00198960 + 20 25.6735 0.00000 + 21 31.5155 0.00000 + 22 31.5155 0.00000 + 23 40.5702 0.00000 + 24 40.9463 0.00000 + 25 47.1562 0.00000 + 26 49.3146 0.00000 + 27 49.3494 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -68.4807 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968108 + 18 19.2907 0.00747763 + 19 20.3429 0.000800943 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -68.4807 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968108 + 18 19.2907 0.00747763 + 19 20.3429 0.000800943 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -68.4807 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968108 + 18 19.2907 0.00747763 + 19 20.3429 0.000800943 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -68.4779 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851276 + 16 19.1814 0.00851276 + 17 19.2612 0.00775630 + 18 19.7201 0.00377461 + 19 19.7201 0.00377461 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5470 0.00000 + 27 47.4258 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -68.4779 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851276 + 16 19.1814 0.00851276 + 17 19.2612 0.00775630 + 18 19.7201 0.00377461 + 19 19.7201 0.00377461 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5470 0.00000 + 27 47.4258 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -68.4807 0.0160000 + 2 -67.7083 0.0160000 + 3 -34.5267 0.0160000 + 4 -34.4977 0.0160000 + 5 -34.4828 0.0160000 + 6 -33.5548 0.0160000 + 7 -33.5241 0.0160000 + 8 -33.5200 0.0160000 + 9 12.2649 0.0160000 + 10 15.5042 0.0160000 + 11 15.7082 0.0160000 + 12 17.1224 0.0159864 + 13 17.3614 0.0159569 + 14 18.0881 0.0152927 + 15 18.9304 0.0107960 + 16 18.9852 0.0103192 + 17 19.0561 0.00968108 + 18 19.2907 0.00747763 + 19 20.3429 0.000800943 + 20 26.2223 0.00000 + 21 27.9272 0.00000 + 22 32.9037 0.00000 + 23 40.8524 0.00000 + 24 41.6750 0.00000 + 25 46.4518 0.00000 + 26 47.6255 0.00000 + 27 48.0402 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -68.4779 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851276 + 16 19.1814 0.00851276 + 17 19.2612 0.00775630 + 18 19.7201 0.00377461 + 19 19.7201 0.00377461 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5470 0.00000 + 27 47.4258 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -68.4779 0.0160000 + 2 -67.7074 0.0160000 + 3 -34.5149 0.0160000 + 4 -34.5149 0.0160000 + 5 -34.4964 0.0160000 + 6 -33.5518 0.0160000 + 7 -33.5330 0.0160000 + 8 -33.5330 0.0160000 + 9 12.9849 0.0160000 + 10 15.8982 0.0160000 + 11 15.8982 0.0160000 + 12 16.9638 0.0159941 + 13 16.9638 0.0159941 + 14 17.3825 0.0159525 + 15 19.1814 0.00851276 + 16 19.1814 0.00851276 + 17 19.2612 0.00775630 + 18 19.7201 0.00377461 + 19 19.7201 0.00377461 + 20 27.7196 0.00000 + 21 27.7196 0.00000 + 22 29.2534 0.00000 + 23 41.8226 0.00000 + 24 41.8226 0.00000 + 25 43.0836 0.00000 + 26 46.5470 0.00000 + 27 47.4258 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -68.4777 0.0160000 + 2 -67.7093 0.0160000 + 3 -34.5374 0.0160000 + 4 -34.4742 0.0160000 + 5 -34.4742 0.0160000 + 6 -33.5926 0.0160000 + 7 -33.5273 0.0160000 + 8 -33.5273 0.0160000 + 9 13.6147 0.0160000 + 10 15.3779 0.0160000 + 11 16.2788 0.0159999 + 12 17.5844 0.0158863 + 13 17.5844 0.0158863 + 14 17.8397 0.0156944 + 15 18.2677 0.0147947 + 16 18.6167 0.0131345 + 17 18.6167 0.0131345 + 18 19.4505 0.00599643 + 19 19.7389 0.00363860 + 20 21.5190 5.57602e-06 + 21 35.9794 0.00000 + 22 35.9794 0.00000 + 23 41.8837 0.00000 + 24 42.0373 0.00000 + 25 42.2236 0.00000 + 26 42.2236 0.00000 + 27 44.5118 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100623 + 16 19.2592 0.00777540 + 17 19.4563 0.00594430 + 18 20.1941 0.00123715 + 19 20.4930 0.000494993 + 20 21.6222 3.15346e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100623 + 16 19.2592 0.00777540 + 17 19.4563 0.00594430 + 18 20.1941 0.00123715 + 19 20.4930 0.000494993 + 20 21.6222 3.15346e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100623 + 16 19.2592 0.00777540 + 17 19.4563 0.00594430 + 18 20.1941 0.00123715 + 19 20.4930 0.000494993 + 20 21.6222 3.15346e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5897 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280357 + 18 19.8643 0.00280357 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5897 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280357 + 18 19.8643 0.00280357 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -68.4720 0.0160000 + 2 -67.7047 0.0160000 + 3 -34.5716 0.0160000 + 4 -34.5609 0.0160000 + 5 -34.4667 0.0160000 + 6 -33.5565 0.0160000 + 7 -33.5452 0.0160000 + 8 -33.5236 0.0160000 + 9 14.5805 0.0160000 + 10 14.9522 0.0160000 + 11 16.4941 0.0159996 + 12 16.6500 0.0159990 + 13 17.8428 0.0156909 + 14 18.4040 0.0142646 + 15 19.0140 0.0100623 + 16 19.2592 0.00777540 + 17 19.4563 0.00594430 + 18 20.1941 0.00123715 + 19 20.4930 0.000494993 + 20 21.6222 3.15346e-06 + 21 27.1991 0.00000 + 22 29.8231 0.00000 + 23 38.7374 0.00000 + 24 41.3358 0.00000 + 25 41.4480 0.00000 + 26 42.3187 0.00000 + 27 55.5473 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5897 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280357 + 18 19.8643 0.00280357 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -68.4674 0.0160000 + 2 -67.7001 0.0160000 + 3 -34.5390 0.0160000 + 4 -34.5299 0.0160000 + 5 -34.5299 0.0160000 + 6 -33.5808 0.0160000 + 7 -33.5808 0.0160000 + 8 -33.5712 0.0160000 + 9 15.9070 0.0160000 + 10 16.2078 0.0159999 + 11 16.2078 0.0159999 + 12 16.5897 0.0159993 + 13 16.7924 0.0159977 + 14 16.7924 0.0159977 + 15 19.0099 0.0100995 + 16 19.0099 0.0100995 + 17 19.8643 0.00280357 + 18 19.8643 0.00280357 + 19 24.1717 1.84475e-15 + 20 27.4733 0.00000 + 21 27.4733 0.00000 + 22 29.1847 0.00000 + 23 32.2159 0.00000 + 24 32.2159 0.00000 + 25 32.5291 0.00000 + 26 36.4594 0.00000 + 27 67.5910 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -68.4755 0.0160000 + 2 -67.7076 0.0160000 + 3 -34.5503 0.0160000 + 4 -34.5083 0.0160000 + 5 -34.4713 0.0160000 + 6 -33.5781 0.0160000 + 7 -33.5345 0.0160000 + 8 -33.5259 0.0160000 + 9 14.0598 0.0160000 + 10 15.4180 0.0160000 + 11 16.5167 0.0159996 + 12 16.9898 0.0159932 + 13 17.2694 0.0159720 + 14 17.4458 0.0159370 + 15 18.6095 0.0131791 + 16 18.7397 0.0123074 + 17 19.3731 0.00670505 + 18 19.6991 0.00393021 + 19 20.0820 0.00167046 + 20 21.9774 3.73761e-07 + 21 30.7289 0.00000 + 22 35.5530 0.00000 + 23 36.6782 0.00000 + 24 41.6680 0.00000 + 25 42.2948 0.00000 + 26 44.0131 0.00000 + 27 49.3323 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -68.4703 0.0160000 + 2 -67.7031 0.0160000 + 3 -34.5564 0.0160000 + 4 -34.5524 0.0160000 + 5 -34.4916 0.0160000 + 6 -33.5657 0.0160000 + 7 -33.5585 0.0160000 + 8 -33.5423 0.0160000 + 9 15.1675 0.0160000 + 10 15.4761 0.0160000 + 11 16.3719 0.0159998 + 12 16.4376 0.0159997 + 13 17.4326 0.0159406 + 14 17.4524 0.0159352 + 15 18.9886 0.0102892 + 16 19.1947 0.00838647 + 17 19.4592 0.00591860 + 18 19.9241 0.00245260 + 19 21.8119 1.04364e-06 + 20 23.7969 1.00780e-13 + 21 27.3523 0.00000 + 22 30.2469 0.00000 + 23 33.6990 0.00000 + 24 37.7273 0.00000 + 25 38.0568 0.00000 + 26 41.3478 0.00000 + 27 58.5363 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -68.4736 0.0160000 + 2 -67.7060 0.0160000 + 3 -34.5510 0.0160000 + 4 -34.5109 0.0160000 + 5 -34.4954 0.0160000 + 6 -33.5705 0.0160000 + 7 -33.5478 0.0160000 + 8 -33.5309 0.0160000 + 9 14.6056 0.0160000 + 10 15.8050 0.0160000 + 11 16.3062 0.0159999 + 12 16.6580 0.0159990 + 13 16.9004 0.0159958 + 14 17.1676 0.0159829 + 15 18.9097 0.0109718 + 16 19.0326 0.00989428 + 17 19.3292 0.00711525 + 18 19.8981 0.00260152 + 19 20.4330 0.000602997 + 20 23.0046 1.74822e-10 + 21 31.1075 0.00000 + 22 31.6137 0.00000 + 23 35.7605 0.00000 + 24 36.2628 0.00000 + 25 43.4593 0.00000 + 26 45.1476 0.00000 + 27 50.5693 0.00000 + + + + -------------------------------------------- + !FINAL_ETOT_IS -6440.669855593447 eV + -------------------------------------------- + + +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 472.64 9 52.52 100.00 +Driver reading 0.04 1 0.04 0.01 +Input Init 0.02 1 0.02 0.00 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 472.60 1 472.60 99.99 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.01 1 0.01 0.00 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.01 1 0.01 0.00 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.11 1 0.11 0.02 +LCAO_Orbitals Read_Orbitals 0.11 1 0.11 0.02 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.00 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 +Sphbes Spherical_Bessel 0.05 6030 0.00 0.01 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 472.24 1 472.24 99.92 +ESolver_KS_LCAO Run 472.24 1 472.24 99.92 +ESolver_KS_LCAO beforescf 0.07 1 0.07 0.01 +ESolver_KS_LCAO beforesolver 0.06 1 0.06 0.01 +ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.01 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.03 1 0.03 0.01 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Record_adj for_2d 0.00 1 0.00 0.00 +Grid_Driver Find_atom 0.04 1652 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.00 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.00 +PW_Basis_Sup recip2real 0.02 156 0.00 0.00 +PW_Basis_Sup gathers_scatterp 0.01 156 0.00 0.00 +Potential init_pot 0.01 1 0.01 0.00 +Potential update_from_charge 0.10 17 0.01 0.02 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.10 17 0.01 0.02 +H_Hartree_pw v_hartree 0.01 17 0.00 0.00 +PW_Basis_Sup real2recip 0.02 170 0.00 0.00 +PW_Basis_Sup gatherp_scatters 0.01 170 0.00 0.00 +PotXC cal_v_eff 0.09 17 0.01 0.02 +XC_Functional v_xc 0.09 17 0.01 0.02 +Potential interpolate_vrs 0.00 17 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 449.37 408 1.10 95.08 +HamiltLCAO updateHk 324.14 51408 0.01 68.58 +OperatorLCAO init 289.63 205632 0.00 61.28 +Veff contributeHR 289.07 816 0.35 61.16 +Gint_interface cal_gint 285.69 832 0.34 60.45 +Gint_interface cal_gint_vlocal 277.51 816 0.34 58.72 +Gint_Tools cal_psir_ylm 25.06 119808 0.00 5.30 +Gint_k transfer_pvpR 11.55 816 0.01 2.44 +OverlapNew calculate_SR 0.09 1 0.09 0.02 +OverlapNew contributeHk 15.37 51408 0.00 3.25 +EkineticNew contributeHR 0.09 816 0.00 0.02 +EkineticNew calculate_HR 0.09 1 0.09 0.02 +NonlocalNew contributeHR 0.23 816 0.00 0.05 +NonlocalNew calculate_HR 0.07 1 0.07 0.01 +OperatorScLambda contributeHk 1.63 51408 0.00 0.35 +SpinConstrain cal_h_lambda 1.54 51408 0.00 0.33 +OperatorLCAO contributeHk 17.23 51408 0.00 3.65 +HSolverLCAO hamiltSolvePsiK 111.85 51408 0.00 23.66 +DiagoElpa elpa_solve 97.64 51408 0.00 20.66 +ElecStateLCAO psiToRho 9.21 16 0.58 1.95 +elecstate cal_dm 2.06 408 0.01 0.44 +psiMulPsiMpi pdgemm 1.97 51408 0.00 0.42 +DensityMatrix cal_DMR 0.46 16 0.03 0.10 + Local_Orbital_wfc wfc_2d_to_grid 4.17 51534 0.00 0.88 +Gint transfer_DMR 0.26 16 0.02 0.06 +Gint_interface cal_gint_rho 8.18 16 0.51 1.73 +HamiltLCAO updateSk 15.51 53676 0.00 3.28 +Charge_Mixing get_drho 0.00 16 0.00 0.00 +Charge mix_rho 0.01 15 0.00 0.00 +Charge Pulay_mixing 0.00 15 0.00 0.00 +SpinConstrain cal_mw_from_lambda 443.73 392 1.13 93.88 +ModuleIO write_istate_info 0.02 1 0.02 0.00 +------------------------------------------------------------------------------------ + + NAME---------------|MEMORY(MB)-------- + total 459.7 + Gint::DMRGint 88.75 + pvpR_reduced 88.37 + LOC::DM_R 88.37 + Gint::hRGint 44.38 +TwoCenterTable: Kinetic 25.85 +TwoCenterTable: Overlap 25.85 +TwoCenterTable: Nonlocal 17.78 + meshball_pos 11.71 + GT::index2ucell 9.735 + GT::index2normal 8.676 + PW_B_K::gcar 7.836 + DensityMatrix::DMR 6.662 + DensityMatrix::DMK 5.606 + SLTK::Epd_atom_info 4.513 + Grid::AtomLink 4.245 + HamiltLCAO::hR 3.331 + HamiltLCAO::sR 2.989 + PW_B_K::gk2 2.612 + RealGauntTable 1.889 + FFT::grid 1.819 + Pot::veff_smooth 1.281 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Nov 17 17:00:21 2023 + Finish Time : Fri Nov 17 17:08:14 2023 + Total Time : 0 h 7 mins 53 secs diff --git a/examples/spin_polarized/AFM_deltaspin/reference/scf.output.ref b/examples/spin_polarized/AFM_deltaspin/reference/scf.output.ref new file mode 100644 index 0000000000..839bf8ed8b --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin/reference/scf.output.ref @@ -0,0 +1,640 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Fri Nov 17 17:00:21 2023 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 12 * 12 * 12 + DONE(0.0778049 SEC) : SETUP UNITCELL + DONE(0.0905646 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS NBASE + 2 126 16 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe 4s2p2d1f-9au 27 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.0987726 SEC) : INIT PLANEWAVE + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.444113 SEC) : INIT SCF + ITER TMAG AMAG ETOT(eV) EDIFF(eV) DRHO TIME(s) + GE1 -3.46e-14 5.78e+00 -6.438017e+03 0.000000e+00 1.095e-01 2.074e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 0.0000000000e+00 +ATOM 2 0.0000000000e+00 +initial spin: +ATOM 1 3.2529244380e+00 +ATOM 2 -3.2529244380e+00 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 1 -- 1 RMS = 2.2531244380e+00 +Step (Outer -- Inner) = 1 -- 2 RMS = 2.7714830355e+00 +alpha after restrict = -1.0085701021e+00 +boundary after = 3.0000000000e+00 +Step (Outer -- Inner) = 1 -- 3 RMS = 7.5481018776e-01 +Step (Outer -- Inner) = 1 -- 4 RMS = 2.1594533423e-01 +Step (Outer -- Inner) = 1 -- 5 RMS = 7.8007229200e-02 +Step (Outer -- Inner) = 1 -- 6 RMS = 1.6720958938e-02 +Step (Outer -- Inner) = 1 -- 7 RMS = 6.9998766955e-03 +Step (Outer -- Inner) = 1 -- 8 RMS = 2.1439638758e-03 +Step (Outer -- Inner) = 1 -- 9 RMS = 7.6863050412e-04 +Step (Outer -- Inner) = 1 -- 10 RMS = 3.8250801878e-04 +Step (Outer -- Inner) = 1 -- 11 RMS = 1.2550085686e-04 +Step (Outer -- Inner) = 1 -- 12 RMS = 5.9500247763e-05 +Step (Outer -- Inner) = 1 -- 13 RMS = 3.1859884612e-05 +Step (Outer -- Inner) = 1 -- 14 RMS = 1.2141097051e-05 +Step (Outer -- Inner) = 1 -- 15 RMS = 6.6305916113e-06 +Step (Outer -- Inner) = 1 -- 16 RMS = 3.8974197226e-06 +Step (Outer -- Inner) = 1 -- 17 RMS = 1.6955524174e-06 +Step (Outer -- Inner) = 1 -- 18 RMS = 9.7840019003e-07 +Step (Outer -- Inner) = 1 -- 19 RMS = 6.4149625550e-07 +Step (Outer -- Inner) = 1 -- 20 RMS = 3.2357405737e-07 +Step (Outer -- Inner) = 1 -- 21 RMS = 1.8356881268e-07 +Step (Outer -- Inner) = 1 -- 22 RMS = 1.3016024418e-07 +Step (Outer -- Inner) = 1 -- 23 RMS = 8.0634278508e-08 +Step (Outer -- Inner) = 1 -- 24 RMS = 4.3866509902e-08 +Step (Outer -- Inner) = 1 -- 25 RMS = 3.0700254458e-08 +Step (Outer -- Inner) = 1 -- 26 RMS = 2.2654169922e-08 +Step (Outer -- Inner) = 1 -- 27 RMS = 1.3910039739e-08 +Step (Outer -- Inner) = 1 -- 28 RMS = 8.6378480541e-09 +Step (Outer -- Inner) = 1 -- 29 RMS = 6.6024702107e-09 +Step (Outer -- Inner) = 1 -- 30 RMS = 5.0428979344e-09 +Step (Outer -- Inner) = 1 -- 31 RMS = 3.2752575613e-09 +Step (Outer -- Inner) = 1 -- 32 RMS = 2.1821879606e-09 +Step (Outer -- Inner) = 1 -- 33 RMS = 1.7233112839e-09 +Step (Outer -- Inner) = 1 -- 34 RMS = 1.3892914668e-09 +Step (Outer -- Inner) = 1 -- 35 RMS = 9.9020826569e-10 +Step (Outer -- Inner) = 1 -- 36 RMS = 6.6934113170e-10 +Step (Outer -- Inner) = 1 -- 37 RMS = 5.4017088087e-10 +Step (Outer -- Inner) = 1 -- 38 RMS = 4.5625628067e-10 +Step (Outer -- Inner) = 1 -- 39 RMS = 3.6443246269e-10 +Step (Outer -- Inner) = 1 -- 40 RMS = 2.6126004666e-10 +Step (Outer -- Inner) = 1 -- 41 RMS = 1.9426003672e-10 +Step (Outer -- Inner) = 1 -- 42 RMS = 1.5498600897e-10 +Step (Outer -- Inner) = 1 -- 43 RMS = 1.2610939507e-10 +Step (Outer -- Inner) = 1 -- 44 RMS = 1.0905131040e-10 +Step (Outer -- Inner) = 1 -- 45 RMS = 7.8712920258e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9979999989e-01 +ATOM 2 -9.9980000004e-01 +Inner optimization for lambda ends. +=============================================================================== + GE2 -2.40e-01 2.17e+00 -6.434278e+03 3.738902e+00 2.135e-01 1.012e+02 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.2286827906e-01 +ATOM 2 1.3674959817e-01 +initial spin: +ATOM 1 9.9979999996e-01 +ATOM 2 -9.9980000015e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 2 -- 1 RMS = 1.0905131040e-10 +Step (Outer -- Inner) = 2 -- 2 RMS = 3.3628627261e-01 +Step (Outer -- Inner) = 2 -- 3 RMS = 4.4116772703e-02 +Step (Outer -- Inner) = 2 -- 4 RMS = 2.3749512776e-03 +Step (Outer -- Inner) = 2 -- 5 RMS = 6.9271659178e-05 +Step (Outer -- Inner) = 2 -- 6 RMS = 8.9660575517e-06 +Step (Outer -- Inner) = 2 -- 7 RMS = 9.7141587303e-07 +Step (Outer -- Inner) = 2 -- 8 RMS = 1.5807186876e-07 +Step (Outer -- Inner) = 2 -- 9 RMS = 4.2981293616e-08 +Step (Outer -- Inner) = 2 -- 10 RMS = 6.6019123122e-09 +Step (Outer -- Inner) = 2 -- 11 RMS = 2.4800449138e-09 +Step (Outer -- Inner) = 2 -- 12 RMS = 5.3404073095e-10 +Step (Outer -- Inner) = 2 -- 13 RMS = 1.9853042323e-10 +Step (Outer -- Inner) = 2 -- 14 RMS = 8.8337121819e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9980000004e-01 +ATOM 2 -9.9979999988e-01 +Inner optimization for lambda ends. +=============================================================================== + GE3 -2.63e-01 2.22e+00 -6.439901e+03 -5.622550e+00 2.359e-01 3.116e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.3417173530e-01 +ATOM 2 1.5315413869e-01 +initial spin: +ATOM 1 9.9979999980e-01 +ATOM 2 -9.9979999980e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 3 -- 1 RMS = 1.9853042323e-10 +Step (Outer -- Inner) = 3 -- 2 RMS = 1.6088220860e+00 +Step (Outer -- Inner) = 3 -- 3 RMS = 2.3780627449e-01 +Step (Outer -- Inner) = 3 -- 4 RMS = 4.5475198407e-02 +Step (Outer -- Inner) = 3 -- 5 RMS = 1.4944205782e-03 +Step (Outer -- Inner) = 3 -- 6 RMS = 3.5545951842e-04 +Step (Outer -- Inner) = 3 -- 7 RMS = 1.2114791499e-04 +Step (Outer -- Inner) = 3 -- 8 RMS = 2.2226442340e-05 +Step (Outer -- Inner) = 3 -- 9 RMS = 1.1541826012e-05 +Step (Outer -- Inner) = 3 -- 10 RMS = 3.3601120368e-06 +Step (Outer -- Inner) = 3 -- 11 RMS = 1.3510804125e-06 +Step (Outer -- Inner) = 3 -- 12 RMS = 8.7962477739e-07 +Step (Outer -- Inner) = 3 -- 13 RMS = 3.3255387011e-07 +Step (Outer -- Inner) = 3 -- 14 RMS = 1.6645755543e-07 +Step (Outer -- Inner) = 3 -- 15 RMS = 1.2322311125e-07 +Step (Outer -- Inner) = 3 -- 16 RMS = 6.7955586373e-08 +Step (Outer -- Inner) = 3 -- 17 RMS = 3.2732592595e-08 +Step (Outer -- Inner) = 3 -- 18 RMS = 2.4978556002e-08 +Step (Outer -- Inner) = 3 -- 19 RMS = 1.9208842030e-08 +Step (Outer -- Inner) = 3 -- 20 RMS = 1.0588575714e-08 +Step (Outer -- Inner) = 3 -- 21 RMS = 6.5921439796e-09 +Step (Outer -- Inner) = 3 -- 22 RMS = 5.5228695803e-09 +Step (Outer -- Inner) = 3 -- 23 RMS = 4.5599477127e-09 +Step (Outer -- Inner) = 3 -- 24 RMS = 2.9946361250e-09 +Step (Outer -- Inner) = 3 -- 25 RMS = 1.9291992397e-09 +Step (Outer -- Inner) = 3 -- 26 RMS = 1.6199569079e-09 +Step (Outer -- Inner) = 3 -- 27 RMS = 1.4384784359e-09 +Step (Outer -- Inner) = 3 -- 28 RMS = 1.1956906786e-09 +Step (Outer -- Inner) = 3 -- 29 RMS = 8.1960460956e-10 +Step (Outer -- Inner) = 3 -- 30 RMS = 6.0676938961e-10 +Step (Outer -- Inner) = 3 -- 31 RMS = 5.3980874724e-10 +Step (Outer -- Inner) = 3 -- 32 RMS = 5.0324128323e-10 +Step (Outer -- Inner) = 3 -- 33 RMS = 4.5033002549e-10 +Step (Outer -- Inner) = 3 -- 34 RMS = 3.5961597125e-10 +Step (Outer -- Inner) = 3 -- 35 RMS = 2.7014262029e-10 +Step (Outer -- Inner) = 3 -- 36 RMS = 2.3735081197e-10 +Step (Outer -- Inner) = 3 -- 37 RMS = 2.1845205919e-10 +Step (Outer -- Inner) = 3 -- 38 RMS = 2.0061487116e-10 +Step (Outer -- Inner) = 3 -- 39 RMS = 1.9117928762e-10 +Step (Outer -- Inner) = 3 -- 40 RMS = 1.6395035517e-10 +Step (Outer -- Inner) = 3 -- 41 RMS = 1.2839022171e-10 +Step (Outer -- Inner) = 3 -- 42 RMS = 1.0983044537e-10 +Step (Outer -- Inner) = 3 -- 43 RMS = 9.6259607890e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9979999987e-01 +ATOM 2 -9.9979999996e-01 +Inner optimization for lambda ends. +=============================================================================== + GE4 -2.55e-01 2.08e+00 -6.440709e+03 -8.088189e-01 1.269e-01 9.686e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -6.6131233192e-02 +ATOM 2 8.4505805323e-02 +initial spin: +ATOM 1 9.9979999985e-01 +ATOM 2 -9.9980000003e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 4 -- 1 RMS = 1.0983044537e-10 +Step (Outer -- Inner) = 4 -- 2 RMS = 1.8115615110e+00 +Step (Outer -- Inner) = 4 -- 3 RMS = 1.0850522444e-01 +Step (Outer -- Inner) = 4 -- 4 RMS = 1.7406775911e-03 +Step (Outer -- Inner) = 4 -- 5 RMS = 2.3397831180e-04 +Step (Outer -- Inner) = 4 -- 6 RMS = 1.2607942154e-05 +Step (Outer -- Inner) = 4 -- 7 RMS = 9.3197248558e-07 +Step (Outer -- Inner) = 4 -- 8 RMS = 1.0212053514e-07 +Step (Outer -- Inner) = 4 -- 9 RMS = 1.6756261893e-09 +Step (Outer -- Inner) = 4 -- 10 RMS = 2.6774328334e-10 +Step (Outer -- Inner) = 4 -- 11 RMS = 1.6532409094e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9980000002e-01 +ATOM 2 -9.9980000001e-01 +Inner optimization for lambda ends. +=============================================================================== + GE5 -7.42e-02 1.90e+00 -6.440625e+03 8.423295e-02 2.665e-02 2.442e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.3566289370e-02 +ATOM 2 6.4528355022e-03 +initial spin: +ATOM 1 9.9979999993e-01 +ATOM 2 -9.9979999963e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 5 -- 1 RMS = 2.6774328334e-10 +Step (Outer -- Inner) = 5 -- 2 RMS = 2.2710263291e-01 +Step (Outer -- Inner) = 5 -- 3 RMS = 2.0426567215e-02 +Step (Outer -- Inner) = 5 -- 4 RMS = 4.2615557889e-04 +Step (Outer -- Inner) = 5 -- 5 RMS = 5.5559357833e-05 +Step (Outer -- Inner) = 5 -- 6 RMS = 3.1539891809e-07 +Step (Outer -- Inner) = 5 -- 7 RMS = 5.6730814164e-08 +Step (Outer -- Inner) = 5 -- 8 RMS = 2.4151948124e-09 +Step (Outer -- Inner) = 5 -- 9 RMS = 5.1803076072e-10 +Step (Outer -- Inner) = 5 -- 10 RMS = 5.8869096539e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9980000007e-01 +ATOM 2 -9.9979999995e-01 +Inner optimization for lambda ends. +=============================================================================== + GE6 -2.43e-02 1.86e+00 -6.440647e+03 -2.227565e-02 1.418e-02 2.216e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -4.9096559426e-03 +ATOM 2 -2.6094090108e-03 +initial spin: +ATOM 1 9.9979999998e-01 +ATOM 2 -9.9979999927e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 6 -- 1 RMS = 5.1803076072e-10 +Step (Outer -- Inner) = 6 -- 2 RMS = 5.9181387037e-02 +Step (Outer -- Inner) = 6 -- 3 RMS = 9.9153977222e-03 +Step (Outer -- Inner) = 6 -- 4 RMS = 3.3392857645e-04 +Step (Outer -- Inner) = 6 -- 5 RMS = 7.0496737266e-05 +Step (Outer -- Inner) = 6 -- 6 RMS = 7.4999274128e-06 +Step (Outer -- Inner) = 6 -- 7 RMS = 1.7194779395e-06 +Step (Outer -- Inner) = 6 -- 8 RMS = 4.0072048160e-07 +Step (Outer -- Inner) = 6 -- 9 RMS = 8.2791862865e-08 +Step (Outer -- Inner) = 6 -- 10 RMS = 2.9405006087e-08 +Step (Outer -- Inner) = 6 -- 11 RMS = 5.8856136213e-09 +Step (Outer -- Inner) = 6 -- 12 RMS = 2.1960978657e-09 +Step (Outer -- Inner) = 6 -- 13 RMS = 7.1309873598e-10 +Step (Outer -- Inner) = 6 -- 14 RMS = 2.0698867037e-10 +Step (Outer -- Inner) = 6 -- 15 RMS = 9.8908194557e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9979999998e-01 +ATOM 2 -9.9980000014e-01 +Inner optimization for lambda ends. +=============================================================================== + GE7 -1.97e-02 1.85e+00 -6.440661e+03 -1.342078e-02 1.114e-02 3.350e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -2.1471193732e-03 +ATOM 2 -4.1575414561e-03 +initial spin: +ATOM 1 9.9980000023e-01 +ATOM 2 -9.9980000018e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 7 -- 1 RMS = 2.0698867037e-10 +Step (Outer -- Inner) = 7 -- 2 RMS = 5.1916003865e-02 +Step (Outer -- Inner) = 7 -- 3 RMS = 5.8819313693e-03 +Step (Outer -- Inner) = 7 -- 4 RMS = 2.4584933617e-04 +Step (Outer -- Inner) = 7 -- 5 RMS = 1.6410541876e-05 +Step (Outer -- Inner) = 7 -- 6 RMS = 1.4443793551e-06 +Step (Outer -- Inner) = 7 -- 7 RMS = 4.4250124651e-08 +Step (Outer -- Inner) = 7 -- 8 RMS = 6.1140956681e-09 +Step (Outer -- Inner) = 7 -- 9 RMS = 2.7779462429e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9979999996e-01 +ATOM 2 -9.9979999999e-01 +Inner optimization for lambda ends. +=============================================================================== + GE8 -9.99e-04 1.85e+00 -6.440662e+03 -1.430938e-03 7.458e-03 1.986e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.6467039086e-03 +ATOM 2 -1.7588431275e-03 +initial spin: +ATOM 1 9.9979999766e-01 +ATOM 2 -9.9980000832e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 8 -- 1 RMS = 6.1140956681e-09 +Step (Outer -- Inner) = 8 -- 2 RMS = 5.0375176463e-02 +Step (Outer -- Inner) = 8 -- 3 RMS = 3.4477923193e-04 +Step (Outer -- Inner) = 8 -- 4 RMS = 2.2990547758e-05 +Step (Outer -- Inner) = 8 -- 5 RMS = 9.5577797739e-07 +Step (Outer -- Inner) = 8 -- 6 RMS = 1.4188723858e-07 +Step (Outer -- Inner) = 8 -- 7 RMS = 8.5796522166e-09 +Step (Outer -- Inner) = 8 -- 8 RMS = 1.8946030890e-09 +Step (Outer -- Inner) = 8 -- 9 RMS = 1.6702685890e-10 +Step (Outer -- Inner) = 8 -- 10 RMS = 4.1442328874e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9980000001e-01 +ATOM 2 -9.9980000006e-01 +Inner optimization for lambda ends. +=============================================================================== + GE9 -5.59e-04 1.85e+00 -6.440669e+03 -7.088159e-03 1.275e-03 2.215e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.0913095413e-04 +ATOM 2 -3.0507982709e-04 +initial spin: +ATOM 1 9.9980000023e-01 +ATOM 2 -9.9980000003e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 9 -- 1 RMS = 1.6702685890e-10 +Step (Outer -- Inner) = 9 -- 2 RMS = 2.6885098592e-03 +Step (Outer -- Inner) = 9 -- 3 RMS = 1.2128005443e-04 +Step (Outer -- Inner) = 9 -- 4 RMS = 6.7022624749e-06 +Step (Outer -- Inner) = 9 -- 5 RMS = 3.4243670352e-08 +Step (Outer -- Inner) = 9 -- 6 RMS = 4.1488719790e-09 +Step (Outer -- Inner) = 9 -- 7 RMS = 1.0115270763e-10 +Step (Outer -- Inner) = 9 -- 8 RMS = 1.0648758569e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9980000001e-01 +ATOM 2 -9.9979999999e-01 +Inner optimization for lambda ends. +=============================================================================== + GE10 -5.46e-04 1.85e+00 -6.440669e+03 -8.076353e-05 8.244e-04 1.762e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -4.9805426843e-05 +ATOM 2 -2.0536155947e-04 +initial spin: +ATOM 1 9.9979999989e-01 +ATOM 2 -9.9979999991e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 10 -- 1 RMS = 1.0115270763e-10 +Step (Outer -- Inner) = 10 -- 2 RMS = 7.0650010051e-03 +Step (Outer -- Inner) = 10 -- 3 RMS = 2.5910770320e-04 +Step (Outer -- Inner) = 10 -- 4 RMS = 1.4910986089e-05 +Step (Outer -- Inner) = 10 -- 5 RMS = 2.9855717084e-08 +Step (Outer -- Inner) = 10 -- 6 RMS = 3.7422650594e-09 +Step (Outer -- Inner) = 10 -- 7 RMS = 8.4611195062e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9980000007e-01 +ATOM 2 -9.9980000009e-01 +Inner optimization for lambda ends. +=============================================================================== + GE11 4.14e-04 1.85e+00 -6.440670e+03 -2.743266e-04 3.447e-04 1.536e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.1873467241e-04 +ATOM 2 4.6302442247e-05 +initial spin: +ATOM 1 9.9980000215e-01 +ATOM 2 -9.9979999516e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 11 -- 1 RMS = 3.7422650594e-09 +Step (Outer -- Inner) = 11 -- 2 RMS = 2.6793768131e-03 +Step (Outer -- Inner) = 11 -- 3 RMS = 1.9916279689e-04 +Step (Outer -- Inner) = 11 -- 4 RMS = 1.8752851756e-05 +Step (Outer -- Inner) = 11 -- 5 RMS = 1.8810247640e-06 +Step (Outer -- Inner) = 11 -- 6 RMS = 3.6903349356e-07 +Step (Outer -- Inner) = 11 -- 7 RMS = 3.8905890884e-08 +Step (Outer -- Inner) = 11 -- 8 RMS = 1.0693064624e-08 +Step (Outer -- Inner) = 11 -- 9 RMS = 1.4105562528e-09 +Step (Outer -- Inner) = 11 -- 10 RMS = 4.2582755851e-10 +Step (Outer -- Inner) = 11 -- 11 RMS = 9.5711111918e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9980000012e-01 +ATOM 2 -9.9979999993e-01 +Inner optimization for lambda ends. +=============================================================================== + GE12 -2.55e-05 1.85e+00 -6.440670e+03 -1.491803e-04 1.207e-04 2.442e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.3478628617e-05 +ATOM 2 1.5400742610e-06 +initial spin: +ATOM 1 9.9979999989e-01 +ATOM 2 -9.9979999941e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 12 -- 1 RMS = 4.2582755851e-10 +Step (Outer -- Inner) = 12 -- 2 RMS = 4.6141447963e-04 +Step (Outer -- Inner) = 12 -- 3 RMS = 5.1145760773e-05 +Step (Outer -- Inner) = 12 -- 4 RMS = 2.5667657427e-06 +Step (Outer -- Inner) = 12 -- 5 RMS = 1.5355562840e-07 +Step (Outer -- Inner) = 12 -- 6 RMS = 1.6158893185e-08 +Step (Outer -- Inner) = 12 -- 7 RMS = 2.5908438838e-10 +Step (Outer -- Inner) = 12 -- 8 RMS = 8.8633984279e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9979999988e-01 +ATOM 2 -9.9980000001e-01 +Inner optimization for lambda ends. +=============================================================================== + GE13 -5.71e-05 1.85e+00 -6.440670e+03 -4.139017e-05 1.406e-04 1.759e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.5991252062e-05 +ATOM 2 2.3431008241e-05 +initial spin: +ATOM 1 9.9980000033e-01 +ATOM 2 -9.9980000015e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 13 -- 1 RMS = 2.5908438838e-10 +Step (Outer -- Inner) = 13 -- 2 RMS = 5.6780403353e-04 +Step (Outer -- Inner) = 13 -- 3 RMS = 2.6136918936e-05 +Step (Outer -- Inner) = 13 -- 4 RMS = 1.4196949355e-06 +Step (Outer -- Inner) = 13 -- 5 RMS = 8.7756353543e-09 +Step (Outer -- Inner) = 13 -- 6 RMS = 1.0391808651e-09 +Step (Outer -- Inner) = 13 -- 7 RMS = 3.9369576745e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9980000004e-01 +ATOM 2 -9.9980000004e-01 +Inner optimization for lambda ends. +=============================================================================== + GE14 -2.14e-05 1.85e+00 -6.440670e+03 1.642792e-05 4.029e-05 1.530e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 3.3876415160e-06 +ATOM 2 2.3796710845e-06 +initial spin: +ATOM 1 9.9980000080e-01 +ATOM 2 -9.9979999877e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 14 -- 1 RMS = 1.0391808651e-09 +Step (Outer -- Inner) = 14 -- 2 RMS = 7.8483072919e-05 +Step (Outer -- Inner) = 14 -- 3 RMS = 2.9157248537e-06 +Step (Outer -- Inner) = 14 -- 4 RMS = 1.6576100463e-07 +Step (Outer -- Inner) = 14 -- 5 RMS = 2.1841511725e-10 +Step (Outer -- Inner) = 14 -- 6 RMS = 3.3482842945e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000005e-01 +Inner optimization for lambda ends. +=============================================================================== + GE15 -1.09e-05 1.85e+00 -6.440670e+03 2.181778e-06 2.731e-05 1.305e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.5190464932e-06 +ATOM 2 -4.2118141017e-07 +initial spin: +ATOM 1 9.9980000027e-01 +ATOM 2 -9.9980000016e-01 +target spin: +ATOM 1 9.9980000000e-01 +ATOM 2 -9.9980000000e-01 +Step (Outer -- Inner) = 15 -- 1 RMS = 2.1841511725e-10 +Step (Outer -- Inner) = 15 -- 2 RMS = 3.3699641074e-05 +Step (Outer -- Inner) = 15 -- 3 RMS = 1.6867160391e-06 +Step (Outer -- Inner) = 15 -- 4 RMS = 1.0761353123e-07 +Step (Outer -- Inner) = 15 -- 5 RMS = 4.0703170689e-09 +Step (Outer -- Inner) = 15 -- 6 RMS = 3.8001543624e-10 +Step (Outer -- Inner) = 15 -- 7 RMS = 6.6152420082e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 9.9979999999e-01 +ATOM 2 -9.9980000009e-01 +Inner optimization for lambda ends. +=============================================================================== + GE16 4.31e-06 1.85e+00 -6.440670e+03 5.233342e-06 1.268e-06 1.535e+01 +Total Magnetism on atom: 0 (9.9980000030829386e-01) +Total Magnetism on atom: 1 (-9.9980000044020267e-01) +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 472.64 9 52.52 100.00 +Driver reading 0.04 1 0.04 0.01 +Input Init 0.02 1 0.02 0.00 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 472.60 1 472.60 99.99 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.01 1 0.01 0.00 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.01 1 0.01 0.00 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.11 1 0.11 0.02 +LCAO_Orbitals Read_Orbitals 0.11 1 0.11 0.02 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.00 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 +Sphbes Spherical_Bessel 0.05 6030 0.00 0.01 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 472.24 1 472.24 99.92 +ESolver_KS_LCAO Run 472.24 1 472.24 99.92 +ESolver_KS_LCAO beforescf 0.07 1 0.07 0.01 +ESolver_KS_LCAO beforesolver 0.06 1 0.06 0.01 +ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.01 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.03 1 0.03 0.01 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Record_adj for_2d 0.00 1 0.00 0.00 +Grid_Driver Find_atom 0.04 1652 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.00 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.00 +PW_Basis_Sup recip2real 0.02 156 0.00 0.00 +PW_Basis_Sup gathers_scatterp 0.01 156 0.00 0.00 +Potential init_pot 0.01 1 0.01 0.00 +Potential update_from_charge 0.10 17 0.01 0.02 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.10 17 0.01 0.02 +H_Hartree_pw v_hartree 0.01 17 0.00 0.00 +PW_Basis_Sup real2recip 0.02 170 0.00 0.00 +PW_Basis_Sup gatherp_scatters 0.01 170 0.00 0.00 +PotXC cal_v_eff 0.09 17 0.01 0.02 +XC_Functional v_xc 0.09 17 0.01 0.02 +Potential interpolate_vrs 0.00 17 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 449.37 408 1.10 95.08 +HamiltLCAO updateHk 324.14 51408 0.01 68.58 +OperatorLCAO init 289.63 205632 0.00 61.28 +Veff contributeHR 289.07 816 0.35 61.16 +Gint_interface cal_gint 285.69 832 0.34 60.45 +Gint_interface cal_gint_vlocal 277.51 816 0.34 58.72 +Gint_Tools cal_psir_ylm 25.06 119808 0.00 5.30 +Gint_k transfer_pvpR 11.55 816 0.01 2.44 +OverlapNew calculate_SR 0.09 1 0.09 0.02 +OverlapNew contributeHk 15.37 51408 0.00 3.25 +EkineticNew contributeHR 0.09 816 0.00 0.02 +EkineticNew calculate_HR 0.09 1 0.09 0.02 +NonlocalNew contributeHR 0.23 816 0.00 0.05 +NonlocalNew calculate_HR 0.07 1 0.07 0.01 +OperatorScLambda contributeHk 1.63 51408 0.00 0.35 +SpinConstrain cal_h_lambda 1.54 51408 0.00 0.33 +OperatorLCAO contributeHk 17.23 51408 0.00 3.65 +HSolverLCAO hamiltSolvePsiK 111.85 51408 0.00 23.66 +DiagoElpa elpa_solve 97.64 51408 0.00 20.66 +ElecStateLCAO psiToRho 9.21 16 0.58 1.95 +elecstate cal_dm 2.06 408 0.01 0.44 +psiMulPsiMpi pdgemm 1.97 51408 0.00 0.42 +DensityMatrix cal_DMR 0.46 16 0.03 0.10 + Local_Orbital_wfc wfc_2d_to_grid 4.17 51534 0.00 0.88 +Gint transfer_DMR 0.26 16 0.02 0.06 +Gint_interface cal_gint_rho 8.18 16 0.51 1.73 +HamiltLCAO updateSk 15.51 53676 0.00 3.28 +Charge_Mixing get_drho 0.00 16 0.00 0.00 +Charge mix_rho 0.01 15 0.00 0.00 +Charge Pulay_mixing 0.00 15 0.00 0.00 +SpinConstrain cal_mw_from_lambda 443.73 392 1.13 93.88 +ModuleIO write_istate_info 0.02 1 0.02 0.00 +------------------------------------------------------------------------------------ + + ---------------------------------------------------------- + + START Time : Fri Nov 17 17:00:21 2023 + FINISH Time : Fri Nov 17 17:08:14 2023 + TOTAL Time : 473 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/spin_polarized/AFM_deltaspin/run.sh b/examples/spin_polarized/AFM_deltaspin/run.sh new file mode 100644 index 0000000000..5a57ee041d --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin/run.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV) +ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV) +ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV) + +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/mulliken.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job is failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/spin_polarized/AFM_deltaspin/sc.json b/examples/spin_polarized/AFM_deltaspin/sc.json new file mode 100644 index 0000000000..26b40ac5ca --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin/sc.json @@ -0,0 +1,21 @@ +[ + { + "element": "Fe", + "itype": 0, + "ScDecayGrad": 0.9, + "ScAtomData": [ + { + "index": 0, + "lambda": 0, + "target_mag": 0.9998, + "constrain": 1 + }, + { + "index": 1, + "lambda": 0, + "target_mag": -0.9998, + "constrain": 1 + } + ] + } +] diff --git a/examples/spin_polarized/AFM_deltaspin_constrain_value/INPUT b/examples/spin_polarized/AFM_deltaspin_constrain_value/INPUT new file mode 100644 index 0000000000..bc4154b5f1 --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin_constrain_value/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +suffix ABACUS +calculation scf +ecutwfc 100 +scf_thr 1.0e-5 +scf_nmax 200 +out_chg 0 +smearing_method gaussian +smearing_sigma 0.07 +mixing_type pulay +mixing_ndim 10 +mixing_beta 0.1 +ks_solver genelpa +basis_type lcao +symmetry 0 +nspin 2 +out_mul true + +#deltaspin +sc_mag_switch 1 +decay_grad_switch 0 +sc_thr 1e-10 +nsc 100 +nsc_min 2 +sc_file sc.json +alpha_trial 0.01 +sccut 3 diff --git a/examples/spin_polarized/AFM_deltaspin_constrain_value/KPT b/examples/spin_polarized/AFM_deltaspin_constrain_value/KPT new file mode 100644 index 0000000000..abc57daebe --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin_constrain_value/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +5 5 5 0 0 0 diff --git a/examples/spin_polarized/AFM_deltaspin_constrain_value/STRU b/examples/spin_polarized/AFM_deltaspin_constrain_value/STRU new file mode 100644 index 0000000000..5837617f78 --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin_constrain_value/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Fe 55.845 Fe_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Fe_gga_9au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS + 2.8328152400000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 2.8328152400000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 2.8328152400000000 +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 +0.0 0.0 0.0 mag 5 +0.5 0.5 0.5 mag -5 diff --git a/examples/spin_polarized/AFM_deltaspin_constrain_value/reference/mulliken.txt.ref b/examples/spin_polarized/AFM_deltaspin_constrain_value/reference/mulliken.txt.ref new file mode 100644 index 0000000000..a69ee44b74 --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin_constrain_value/reference/mulliken.txt.ref @@ -0,0 +1,96 @@ +STEP: 0 +CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM + Total charge of spin 1: 14.99 + Total charge of spin 2: 14.99 + Total charge: 29.99 +Decomposed Mulliken populations +0 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2674 0.2428 0.5102 0.02468 + sum over m 0.2674 0.2428 0.5102 0.02468 +s 1 0.8976 0.8902 1.788 0.007411 + sum over m 0.8976 0.8902 1.788 0.007411 +s 2 0.01936 0.0211 0.04046 -0.001741 + sum over m 0.01936 0.0211 0.04046 -0.001741 +s 3 -0.0004052 9.059e-05 -0.0003146 -0.0004958 + sum over m -0.0004052 9.059e-05 -0.0003146 -0.0004958 + sum over m+zeta 1.184 1.154 2.338 0.02986 +pz 0 1.002 1.002 2.004 -0.0003717 +px 0 1.002 1.002 2.004 -0.0003717 +py 0 1.002 1.002 2.004 -0.0003717 + sum over m 3.006 3.007 6.013 -0.001115 +pz 1 0.01905 0.01187 0.03093 0.007179 +px 1 0.01905 0.01187 0.03093 0.007179 +py 1 0.01905 0.01187 0.03093 0.007179 + sum over m 0.05716 0.03562 0.09278 0.02154 + sum over m+zeta 3.063 3.043 6.106 0.02042 +dz^2 0 0.7818 0.4974 1.279 0.2844 +dxz 0 0.781 0.5523 1.333 0.2287 +dyz 0 0.781 0.5523 1.333 0.2287 +dx^2-y^2 0 0.7818 0.4974 1.279 0.2844 +dxy 0 0.781 0.5523 1.333 0.2287 + sum over m 3.907 2.652 6.558 1.255 +dz^2 1 -0.003072 -0.0007018 -0.003774 -0.002371 +dxz 1 -0.0002039 -0.0001048 -0.0003087 -9.904e-05 +dyz 1 -0.0002039 -0.0001048 -0.0003087 -9.904e-05 +dx^2-y^2 1 -0.003072 -0.0007018 -0.003774 -0.002371 +dxy 1 -0.0002039 -0.0001048 -0.0003087 -9.904e-05 + sum over m -0.006756 -0.001718 -0.008474 -0.005038 + sum over m+zeta 3.9 2.65 6.55 1.25 +fz^3 0 -0.0001914 -7.802e-05 -0.0002694 -0.0001133 +fxz^2 0 -5.31e-05 -3.031e-05 -8.341e-05 -2.28e-05 +fyz^2 0 -5.31e-05 -3.031e-05 -8.341e-05 -2.28e-05 +fzx^2-zy^2 0 2.985e-05 -1.675e-06 2.818e-05 3.153e-05 +fxyz 0 0.0002043 0.0002276 0.000432 -2.334e-05 +fx^3-3*xy^2 0 -0.0001084 -4.939e-05 -0.0001578 -5.901e-05 +f3yx^2-y^3 0 -0.0001084 -4.939e-05 -0.0001578 -5.901e-05 + sum over m -0.0002802 -1.145e-05 -0.0002917 -0.0002688 + sum over m+zeta -0.0002802 -1.145e-05 -0.0002917 -0.0002688 +Total Charge on atom: Fe 14.99 +Total Magnetism on atom: Fe 1.3 + + +1 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2432 0.2668 0.51 -0.02354 + sum over m 0.2432 0.2668 0.51 -0.02354 +s 1 0.8901 0.8976 1.788 -0.007439 + sum over m 0.8901 0.8976 1.788 -0.007439 +s 2 0.02133 0.01912 0.04045 0.002206 + sum over m 0.02133 0.01912 0.04045 0.002206 +s 3 9.457e-05 -0.0004071 -0.0003126 0.0005017 + sum over m 9.457e-05 -0.0004071 -0.0003126 0.0005017 + sum over m+zeta 1.155 1.183 2.338 -0.02827 +pz 0 1.002 1.002 2.004 0.0004052 +px 0 1.002 1.002 2.004 0.0004052 +py 0 1.002 1.002 2.004 0.0004052 + sum over m 3.007 3.006 6.013 0.001216 +pz 1 0.01213 0.01871 0.03083 -0.00658 +px 1 0.01213 0.01871 0.03083 -0.00658 +py 1 0.01213 0.01871 0.03083 -0.00658 + sum over m 0.03638 0.05612 0.09249 -0.01974 + sum over m+zeta 3.044 3.062 6.106 -0.01852 +dz^2 0 0.4965 0.7824 1.279 -0.2859 +dxz 0 0.5523 0.7813 1.334 -0.229 +dyz 0 0.5523 0.7813 1.334 -0.229 +dx^2-y^2 0 0.4965 0.7824 1.279 -0.2859 +dxy 0 0.5523 0.7813 1.334 -0.229 + sum over m 2.65 3.909 6.558 -1.259 +dz^2 1 -0.0006758 -0.003073 -0.003749 0.002397 +dxz 1 -8.579e-05 -0.000218 -0.0003038 0.0001322 +dyz 1 -8.579e-05 -0.000218 -0.0003038 0.0001322 +dx^2-y^2 1 -0.0006758 -0.003073 -0.003749 0.002397 +dxy 1 -8.579e-05 -0.000218 -0.0003038 0.0001322 + sum over m -0.001609 -0.006801 -0.00841 0.005192 + sum over m+zeta 2.648 3.902 6.55 -1.254 +fz^3 0 -7.655e-05 -0.0001924 -0.000269 0.0001159 +fxz^2 0 -2.778e-05 -5.604e-05 -8.382e-05 2.826e-05 +fyz^2 0 -2.778e-05 -5.604e-05 -8.382e-05 2.826e-05 +fzx^2-zy^2 0 1.488e-06 2.58e-05 2.729e-05 -2.431e-05 +fxyz 0 0.0002333 0.0001994 0.0004328 3.392e-05 +fx^3-3*xy^2 0 -4.729e-05 -0.0001106 -0.0001579 6.331e-05 +f3yx^2-y^3 0 -4.729e-05 -0.0001106 -0.0001579 6.331e-05 + sum over m 8.149e-06 -0.0003005 -0.0002924 0.0003087 + sum over m+zeta 8.149e-06 -0.0003005 -0.0002924 0.0003087 +Total Charge on atom: Fe 14.99 +Total Magnetism on atom: Fe -1.3 + + diff --git a/examples/spin_polarized/AFM_deltaspin_constrain_value/reference/running_scf.log.ref b/examples/spin_polarized/AFM_deltaspin_constrain_value/reference/running_scf.log.ref new file mode 100644 index 0000000000..e1a24d1cbe --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin_constrain_value/reference/running_scf.log.ref @@ -0,0 +1,4775 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Start Time is Fri Nov 17 17:00:26 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 16 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = Fe + L=0, number of zeta = 4 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 2 + magnetization of element 1 = 5 + magnetization of element 1 (atom2) = -5 + + TOTAL ATOM NUMBER = 2 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.0000000000 0.0000000000 0.0000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000000000 0.5000000000 0.5000000000 -5.0000 0.0000000000 0.0000000000 0.0000000000 + + The readin total magnetization is 0 + + Volume (Bohr^3) = 153.409 + Volume (A^3) = 22.7329 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +2.83282 +0 +0 + +0 +2.83282 +0 + +0 +0 +2.83282 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.353006 -0 +0 + -0 +0.353006 -0 + +0 -0 +0.353006 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Fe_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 16 + lmax = 2 + number of zeta = 0 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 0 + NLOCAL = 54 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + fft grid for charge/potential = [ 36, 36, 36 ] + fft grid division = [ 3, 3, 3 ] + big fft grid for charge/potential = [ 12, 12, 12 ] + nbxx = 144 + nrxx = 3888 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 20719 + number of sticks = 917 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 56 1296 + 2 56 1296 + 3 56 1296 + 4 57 1295 + 5 57 1295 + 6 57 1295 + 7 57 1295 + 8 59 1295 + 9 59 1295 + 10 58 1294 + 11 58 1294 + 12 58 1294 + 13 58 1294 + 14 57 1295 + 15 57 1295 + 16 57 1295 + --------------- sum ------------------- + 16 917 20719 + number of |g| = 202 + max |g| = 36.1378 + min |g| = 0.124613 + + SETUP THE ELECTRONS NUMBER + electron number of element Fe = 16 + total electron number of element Fe = 32 + AUTOSET number of electrons: = 32 + DONE : SETUP UNITCELL Time : 0.0802498 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 2 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 125 + nkstot_ibz = 63 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 0.008 0 + 2 -0.2 0 0 0.016 1 + 3 -0.4 0 0 0.016 2 + 4 0 -0.2 0 0.016 5 + 5 -0.2 -0.2 0 0.016 6 + 6 -0.4 -0.2 0 0.016 7 + 7 0.4 -0.2 0 0.016 8 + 8 0.2 -0.2 0 0.016 9 + 9 0 -0.4 0 0.016 10 + 10 -0.2 -0.4 0 0.016 11 + 11 -0.4 -0.4 0 0.016 12 + 12 0.4 -0.4 0 0.016 13 + 13 0.2 -0.4 0 0.016 14 + 14 0 0 -0.2 0.016 25 + 15 -0.2 0 -0.2 0.016 26 + 16 -0.4 0 -0.2 0.016 27 + 17 0.4 0 -0.2 0.016 28 + 18 0.2 0 -0.2 0.016 29 + 19 0 -0.2 -0.2 0.016 30 + 20 -0.2 -0.2 -0.2 0.016 31 + 21 -0.4 -0.2 -0.2 0.016 32 + 22 0.4 -0.2 -0.2 0.016 33 + 23 0.2 -0.2 -0.2 0.016 34 + 24 0 -0.4 -0.2 0.016 35 + 25 -0.2 -0.4 -0.2 0.016 36 + 26 -0.4 -0.4 -0.2 0.016 37 + 27 0.4 -0.4 -0.2 0.016 38 + 28 0.2 -0.4 -0.2 0.016 39 + 29 0 0.4 -0.2 0.016 40 + 30 -0.2 0.4 -0.2 0.016 41 + 31 -0.4 0.4 -0.2 0.016 42 + 32 0.4 0.4 -0.2 0.016 43 + 33 0.2 0.4 -0.2 0.016 44 + 34 0 0.2 -0.2 0.016 45 + 35 -0.2 0.2 -0.2 0.016 46 + 36 -0.4 0.2 -0.2 0.016 47 + 37 0.4 0.2 -0.2 0.016 48 + 38 0.2 0.2 -0.2 0.016 49 + 39 0 0 -0.4 0.016 50 + 40 -0.2 0 -0.4 0.016 51 + 41 -0.4 0 -0.4 0.016 52 + 42 0.4 0 -0.4 0.016 53 + 43 0.2 0 -0.4 0.016 54 + 44 0 -0.2 -0.4 0.016 55 + 45 -0.2 -0.2 -0.4 0.016 56 + 46 -0.4 -0.2 -0.4 0.016 57 + 47 0.4 -0.2 -0.4 0.016 58 + 48 0.2 -0.2 -0.4 0.016 59 + 49 0 -0.4 -0.4 0.016 60 + 50 -0.2 -0.4 -0.4 0.016 61 + 51 -0.4 -0.4 -0.4 0.016 62 + 52 0.4 -0.4 -0.4 0.016 63 + 53 0.2 -0.4 -0.4 0.016 64 + 54 0 0.4 -0.4 0.016 65 + 55 -0.2 0.4 -0.4 0.016 66 + 56 -0.4 0.4 -0.4 0.016 67 + 57 0.4 0.4 -0.4 0.016 68 + 58 0.2 0.4 -0.4 0.016 69 + 59 0 0.2 -0.4 0.016 70 + 60 -0.2 0.2 -0.4 0.016 71 + 61 -0.4 0.2 -0.4 0.016 72 + 62 0.4 0.2 -0.4 0.016 73 + 63 0.2 0.2 -0.4 0.016 74 + nkstot now = 63 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + + k-point number in this process = 63 + minimum distributed K point number = 63 + nks(nspin=2) = 126 + nkstot(nspin=2) = 126 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.0706011 0 0 0.016 + 3 -0.141202 0 0 0.016 + 4 0 -0.0706011 0 0.016 + 5 -0.0706011 -0.0706011 0 0.016 + 6 -0.141202 -0.0706011 0 0.016 + 7 0.141202 -0.0706011 0 0.016 + 8 0.0706011 -0.0706011 0 0.016 + 9 0 -0.141202 0 0.016 + 10 -0.0706011 -0.141202 0 0.016 + 11 -0.141202 -0.141202 0 0.016 + 12 0.141202 -0.141202 0 0.016 + 13 0.0706011 -0.141202 0 0.016 + 14 0 0 -0.0706011 0.016 + 15 -0.0706011 0 -0.0706011 0.016 + 16 -0.141202 0 -0.0706011 0.016 + 17 0.141202 0 -0.0706011 0.016 + 18 0.0706011 0 -0.0706011 0.016 + 19 0 -0.0706011 -0.0706011 0.016 + 20 -0.0706011 -0.0706011 -0.0706011 0.016 + 21 -0.141202 -0.0706011 -0.0706011 0.016 + 22 0.141202 -0.0706011 -0.0706011 0.016 + 23 0.0706011 -0.0706011 -0.0706011 0.016 + 24 0 -0.141202 -0.0706011 0.016 + 25 -0.0706011 -0.141202 -0.0706011 0.016 + 26 -0.141202 -0.141202 -0.0706011 0.016 + 27 0.141202 -0.141202 -0.0706011 0.016 + 28 0.0706011 -0.141202 -0.0706011 0.016 + 29 0 0.141202 -0.0706011 0.016 + 30 -0.0706011 0.141202 -0.0706011 0.016 + 31 -0.141202 0.141202 -0.0706011 0.016 + 32 0.141202 0.141202 -0.0706011 0.016 + 33 0.0706011 0.141202 -0.0706011 0.016 + 34 0 0.0706011 -0.0706011 0.016 + 35 -0.0706011 0.0706011 -0.0706011 0.016 + 36 -0.141202 0.0706011 -0.0706011 0.016 + 37 0.141202 0.0706011 -0.0706011 0.016 + 38 0.0706011 0.0706011 -0.0706011 0.016 + 39 0 0 -0.141202 0.016 + 40 -0.0706011 0 -0.141202 0.016 + 41 -0.141202 0 -0.141202 0.016 + 42 0.141202 0 -0.141202 0.016 + 43 0.0706011 0 -0.141202 0.016 + 44 0 -0.0706011 -0.141202 0.016 + 45 -0.0706011 -0.0706011 -0.141202 0.016 + 46 -0.141202 -0.0706011 -0.141202 0.016 + 47 0.141202 -0.0706011 -0.141202 0.016 + 48 0.0706011 -0.0706011 -0.141202 0.016 + 49 0 -0.141202 -0.141202 0.016 + 50 -0.0706011 -0.141202 -0.141202 0.016 + 51 -0.141202 -0.141202 -0.141202 0.016 + 52 0.141202 -0.141202 -0.141202 0.016 + 53 0.0706011 -0.141202 -0.141202 0.016 + 54 0 0.141202 -0.141202 0.016 + 55 -0.0706011 0.141202 -0.141202 0.016 + 56 -0.141202 0.141202 -0.141202 0.016 + 57 0.141202 0.141202 -0.141202 0.016 + 58 0.0706011 0.141202 -0.141202 0.016 + 59 0 0.0706011 -0.141202 0.016 + 60 -0.0706011 0.0706011 -0.141202 0.016 + 61 -0.141202 0.0706011 -0.141202 0.016 + 62 0.141202 0.0706011 -0.141202 0.016 + 63 0.0706011 0.0706011 -0.141202 0.016 + 64 0 0 0 0.008 + 65 -0.0706011 0 0 0.016 + 66 -0.141202 0 0 0.016 + 67 0 -0.0706011 0 0.016 + 68 -0.0706011 -0.0706011 0 0.016 + 69 -0.141202 -0.0706011 0 0.016 + 70 0.141202 -0.0706011 0 0.016 + 71 0.0706011 -0.0706011 0 0.016 + 72 0 -0.141202 0 0.016 + 73 -0.0706011 -0.141202 0 0.016 + 74 -0.141202 -0.141202 0 0.016 + 75 0.141202 -0.141202 0 0.016 + 76 0.0706011 -0.141202 0 0.016 + 77 0 0 -0.0706011 0.016 + 78 -0.0706011 0 -0.0706011 0.016 + 79 -0.141202 0 -0.0706011 0.016 + 80 0.141202 0 -0.0706011 0.016 + 81 0.0706011 0 -0.0706011 0.016 + 82 0 -0.0706011 -0.0706011 0.016 + 83 -0.0706011 -0.0706011 -0.0706011 0.016 + 84 -0.141202 -0.0706011 -0.0706011 0.016 + 85 0.141202 -0.0706011 -0.0706011 0.016 + 86 0.0706011 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+ 112 0 -0.141202 -0.141202 0.016 + 113 -0.0706011 -0.141202 -0.141202 0.016 + 114 -0.141202 -0.141202 -0.141202 0.016 + 115 0.141202 -0.141202 -0.141202 0.016 + 116 0.0706011 -0.141202 -0.141202 0.016 + 117 0 0.141202 -0.141202 0.016 + 118 -0.0706011 0.141202 -0.141202 0.016 + 119 -0.141202 0.141202 -0.141202 0.016 + 120 0.141202 0.141202 -0.141202 0.016 + 121 0.0706011 0.141202 -0.141202 0.016 + 122 0 0.0706011 -0.141202 0.016 + 123 -0.0706011 0.0706011 -0.141202 0.016 + 124 -0.141202 0.0706011 -0.141202 0.016 + 125 0.141202 0.0706011 -0.141202 0.016 + 126 0.0706011 0.0706011 -0.141202 0.016 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + 64 0 0 0 0.008 + 65 -0.2 0 0 0.016 + 66 -0.4 0 0 0.016 + 67 0 -0.2 0 0.016 + 68 -0.2 -0.2 0 0.016 + 69 -0.4 -0.2 0 0.016 + 70 0.4 -0.2 0 0.016 + 71 0.2 -0.2 0 0.016 + 72 0 -0.4 0 0.016 + 73 -0.2 -0.4 0 0.016 + 74 -0.4 -0.4 0 0.016 + 75 0.4 -0.4 0 0.016 + 76 0.2 -0.4 0 0.016 + 77 0 0 -0.2 0.016 + 78 -0.2 0 -0.2 0.016 + 79 -0.4 0 -0.2 0.016 + 80 0.4 0 -0.2 0.016 + 81 0.2 0 -0.2 0.016 + 82 0 -0.2 -0.2 0.016 + 83 -0.2 -0.2 -0.2 0.016 + 84 -0.4 -0.2 -0.2 0.016 + 85 0.4 -0.2 -0.2 0.016 + 86 0.2 -0.2 -0.2 0.016 + 87 0 -0.4 -0.2 0.016 + 88 -0.2 -0.4 -0.2 0.016 + 89 -0.4 -0.4 -0.2 0.016 + 90 0.4 -0.4 -0.2 0.016 + 91 0.2 -0.4 -0.2 0.016 + 92 0 0.4 -0.2 0.016 + 93 -0.2 0.4 -0.2 0.016 + 94 -0.4 0.4 -0.2 0.016 + 95 0.4 0.4 -0.2 0.016 + 96 0.2 0.4 -0.2 0.016 + 97 0 0.2 -0.2 0.016 + 98 -0.2 0.2 -0.2 0.016 + 99 -0.4 0.2 -0.2 0.016 + 100 0.4 0.2 -0.2 0.016 + 101 0.2 0.2 -0.2 0.016 + 102 0 0 -0.4 0.016 + 103 -0.2 0 -0.4 0.016 + 104 -0.4 0 -0.4 0.016 + 105 0.4 0 -0.4 0.016 + 106 0.2 0 -0.4 0.016 + 107 0 -0.2 -0.4 0.016 + 108 -0.2 -0.2 -0.4 0.016 + 109 -0.4 -0.2 -0.4 0.016 + 110 0.4 -0.2 -0.4 0.016 + 111 0.2 -0.2 -0.4 0.016 + 112 0 -0.4 -0.4 0.016 + 113 -0.2 -0.4 -0.4 0.016 + 114 -0.4 -0.4 -0.4 0.016 + 115 0.4 -0.4 -0.4 0.016 + 116 0.2 -0.4 -0.4 0.016 + 117 0 0.4 -0.4 0.016 + 118 -0.2 0.4 -0.4 0.016 + 119 -0.4 0.4 -0.4 0.016 + 120 0.4 0.4 -0.4 0.016 + 121 0.2 0.4 -0.4 0.016 + 122 0 0.2 -0.4 0.016 + 123 -0.2 0.2 -0.4 0.016 + 124 -0.4 0.2 -0.4 0.016 + 125 0.4 0.2 -0.4 0.016 + 126 0.2 0.2 -0.4 0.016 + DONE : INIT K-POINTS Time : 0.0938903 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 100 + fft grid for wave functions = [ 36, 36, 36 ] + number of plane waves = 3239 + number of sticks = 261 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 16 202 + 2 16 202 + 3 16 204 + 4 16 202 + 5 16 202 + 6 16 202 + 7 16 202 + 8 16 202 + 9 16 202 + 10 16 202 + 11 16 202 + 12 17 203 + 13 17 203 + 14 17 203 + 15 17 203 + 16 17 203 + --------------- sum ------------------- + 16 261 3239 + DONE : INIT PLANEWAVE Time : 0.0991475 (SEC) + + occupied bands = 16 + NLOCAL = 54 + NBANDS = 27 + NBANDS = 27 + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: Fe_gga_9au_100Ry_4s2p2d1f.orb + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 1005 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 901 0.01 9 1 1 + 2 0 1 901 0.01 9 1 1 + 3 0 2 901 0.01 9 1 1 + 4 0 3 901 0.01 9 1 1 + 5 1 0 901 0.01 9 1 1 + 6 1 1 901 0.01 9 1 1 + 7 2 0 901 0.01 9 1 1 + 8 2 1 901 0.01 9 1 1 + 9 3 0 901 0.01 9 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 6 + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + global2local_row dimension = 54 + global2local_col dimension = 54 + nloc = 196 + + ------------------------------------------- + SELF-CONSISTENT + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 9 + longest nonlocal projector rcut (Bohr) = 2.16 + searching radius is (Bohr)) = 22.3 + searching radius unit is (Bohr)) = 1.89 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 36, 36, 36 ] + big cell numbers in grid = [ 12, 12, 12 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 21, 21, 21 ] + dimension of extened grid = [ 55, 55, 55 ] + UnitCellTotal = 125 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 54 + ParaV.nnr = 36162 + nnrg = 482598 + + Warning_Memory_Consuming allocated: Gint::DMRGint 7.4 MB + + Warning_Memory_Consuming allocated: pvpR_reduced 7.36 MB + nnrg_last = 0 + nnrg_now = 482598 + + Warning_Memory_Consuming allocated: LOC::DM_R 7.36 MB + init_chg = atomic + DONE : INIT SCF Time : 0.38623 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + total magnetism (Bohr mag/cell) = -3.45777e-14 + absolute magnetism (Bohr mag/cell) = 5.78063 + nelec for spin up = 16 + nelec for spin down = 16 + + Density error is 0.109538167784 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.1853437336 -6438.0168848660 +E_Harris -473.1632123829 -6437.7157723923 +E_Fermi 1.5322152876 20.8468584734 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + total magnetism (Bohr mag/cell) = -0.215298 + absolute magnetism (Bohr mag/cell) = 2.64592 + nelec for spin up = 15.8924 + nelec for spin down = 16.1076 + + Density error is 0.196241700729 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -472.9735650541 -6435.1354881094 +E_Harris -476.7779932722 -6486.8973895069 +E_Fermi 1.4777006630 20.1051489549 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + total magnetism (Bohr mag/cell) = -0.247453 + absolute magnetism (Bohr mag/cell) = 2.6883 + nelec for spin up = 15.8763 + nelec for spin down = 16.1237 + + Density error is 0.220105397493 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3508031604 -6440.2680758578 +E_Harris -475.9398194840 -6475.4934500739 +E_Fermi 1.4952885571 20.3444445312 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + total magnetism (Bohr mag/cell) = -0.245106 + absolute magnetism (Bohr mag/cell) = 2.55936 + nelec for spin up = 15.8774 + nelec for spin down = 16.1226 + + Density error is 0.114764124647 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3859901220 -6440.7468190311 +E_Harris -475.9964007761 -6476.2632780468 +E_Fermi 1.4351640177 19.5264082057 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + total magnetism (Bohr mag/cell) = -0.0623308 + absolute magnetism (Bohr mag/cell) = 2.43162 + nelec for spin up = 15.9688 + nelec for spin down = 16.0312 + + Density error is 0.0254766818331 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3756234650 -6440.6057734265 +E_Harris -472.3753731311 -6426.9966694597 +E_Fermi 1.3769060812 18.7337683152 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + total magnetism (Bohr mag/cell) = -0.0116976 + absolute magnetism (Bohr mag/cell) = 2.39866 + nelec for spin up = 15.9942 + nelec for spin down = 16.0058 + + Density error is 0.0131089830281 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3780229476 -6440.6384200626 +E_Harris -471.4847056154 -6414.8785162226 +E_Fermi 1.4169952458 19.2792093813 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + total magnetism (Bohr mag/cell) = -0.0120283 + absolute magnetism (Bohr mag/cell) = 2.39618 + nelec for spin up = 15.994 + nelec for spin down = 16.006 + + Density error is 0.0103904887457 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3787871372 -6440.6488173951 +E_Harris -473.3895490896 -6440.7952412688 +E_Fermi 1.4205062457 19.3269789864 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + total magnetism (Bohr mag/cell) = 0.00437319 + absolute magnetism (Bohr mag/cell) = 2.39478 + nelec for spin up = 16.0022 + nelec for spin down = 15.9978 + + Density error is 0.00700563722984 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3788731182 -6440.6499872269 +E_Harris -473.4694006482 -6441.8816774609 +E_Fermi 1.4177757377 19.2898285185 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + total magnetism (Bohr mag/cell) = 0.00288164 + absolute magnetism (Bohr mag/cell) = 2.39589 + nelec for spin up = 16.0014 + nelec for spin down = 15.9986 + + Density error is 0.00164314042888 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3794930587 -6440.6584219504 +E_Harris -473.3818218144 -6440.6901062961 +E_Fermi 1.4182086000 19.2957179127 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + total magnetism (Bohr mag/cell) = 0.0032343 + absolute magnetism (Bohr mag/cell) = 2.39591 + nelec for spin up = 16.0016 + nelec for spin down = 15.9984 + + Density error is 0.000944086481023 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3794819990 -6440.6582714749 +E_Harris -473.4101193918 -6441.0751145887 +E_Fermi 1.4183020323 19.2969891239 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + total magnetism (Bohr mag/cell) = 0.00378127 + absolute magnetism (Bohr mag/cell) = 2.39624 + nelec for spin up = 16.0019 + nelec for spin down = 15.9981 + + Density error is 0.000531623204157 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3794958089 -6440.6584593684 +E_Harris -473.3969710695 -6440.8962224867 +E_Fermi 1.4177627740 19.2896521383 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + total magnetism (Bohr mag/cell) = 0.00347888 + absolute magnetism (Bohr mag/cell) = 2.39641 + nelec for spin up = 16.0017 + nelec for spin down = 15.9983 + + Density error is 0.000211598046814 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3795017384 -6440.6585400429 +E_Harris -473.3737175164 -6440.5798416653 +E_Fermi 1.4177435796 19.2893909851 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + total magnetism (Bohr mag/cell) = 0.00349631 + absolute magnetism (Bohr mag/cell) = 2.3964 + nelec for spin up = 16.0017 + nelec for spin down = 15.9983 + + Density error is 0.000184116325932 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3795009785 -6440.6585297042 +E_Harris -473.3749560435 -6440.5966926913 +E_Fermi 1.4177799274 19.2898855233 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 14-------------------------------- + total magnetism (Bohr mag/cell) = 0.00360338 + absolute magnetism (Bohr mag/cell) = 2.39641 + nelec for spin up = 16.0018 + nelec for spin down = 15.9982 + + Density error is 1.54635014992e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3795007878 -6440.6585271091 +E_Harris -473.3780824533 -6440.6392296791 +E_Fermi 1.4178317201 19.2905901991 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 15-------------------------------- + total magnetism (Bohr mag/cell) = 0.00359825 + absolute magnetism (Bohr mag/cell) = 2.39642 + nelec for spin up = 16.0018 + nelec for spin down = 15.9982 + + Density error is 6.41085834364e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -473.3795011909 -6440.6585325939 +E_KS(sigma->0) -473.3066592855 -6439.6674676279 +E_Harris -473.3797639484 -6440.6621075934 +E_band -30.0495845465 -408.8455723649 +E_one_elec -185.5133730774 -2524.0389290529 +E_Hartree 110.3120908285 1500.8729935610 +E_xc -49.9690518477 -679.8638287857 +E_Ewald -348.0669522816 -4735.6938365232 +E_entropy(-TS) -0.1456838107 -1.9821299319 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi 1.4178148798 19.2903610747 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -6440.6585326 eV + EFERMI = 19.290361075 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 2 +SPIN UP : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -68.5910 0.00800000 + 2 -67.5583 0.00800000 + 3 -34.6251 0.00800000 + 4 -34.6251 0.00800000 + 5 -34.6251 0.00800000 + 6 -33.3291 0.00800000 + 7 -33.3291 0.00800000 + 8 -33.3291 0.00800000 + 9 10.6857 0.00800000 + 10 14.9670 0.00800000 + 11 14.9670 0.00800000 + 12 17.4973 0.00796898 + 13 17.4973 0.00796898 + 14 17.4973 0.00796898 + 15 19.2953 0.00397682 + 16 19.2953 0.00397682 + 17 20.3378 0.000479506 + 18 20.3378 0.000479506 + 19 20.3378 0.000479506 + 20 29.6908 0.00000 + 21 29.6908 0.00000 + 22 29.6908 0.00000 + 23 40.1854 0.00000 + 24 40.1854 0.00000 + 25 41.0477 0.00000 + 26 53.3272 0.00000 + 27 53.3272 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -68.5874 0.0160000 + 2 -67.5590 0.0160000 + 3 -34.6419 0.0160000 + 4 -34.6175 0.0160000 + 5 -34.6175 0.0160000 + 6 -33.3604 0.0160000 + 7 -33.3355 0.0160000 + 8 -33.3355 0.0160000 + 9 11.4987 0.0160000 + 10 15.2578 0.0160000 + 11 15.3224 0.0160000 + 12 17.4659 0.0159460 + 13 17.4659 0.0159460 + 14 17.7037 0.0158522 + 15 18.9001 0.0115019 + 16 19.4428 0.00656766 + 17 19.6769 0.00452817 + 18 19.6769 0.00452817 + 19 20.0996 0.00183610 + 20 25.6726 0.00000 + 21 31.5059 0.00000 + 22 31.5059 0.00000 + 23 40.5679 0.00000 + 24 40.9431 0.00000 + 25 47.1535 0.00000 + 26 49.3058 0.00000 + 27 49.3508 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -68.5817 0.0160000 + 2 -67.5563 0.0160000 + 3 -34.6681 0.0160000 + 4 -34.6051 0.0160000 + 5 -34.6051 0.0160000 + 6 -33.4102 0.0160000 + 7 -33.3433 0.0160000 + 8 -33.3433 0.0160000 + 9 13.5957 0.0160000 + 10 15.3647 0.0160000 + 11 16.2052 0.0160000 + 12 17.4870 0.0159407 + 13 17.4870 0.0159407 + 14 17.9470 0.0156314 + 15 18.1688 0.0152333 + 16 18.7440 0.0126621 + 17 18.7440 0.0126621 + 18 19.5881 0.00526688 + 19 19.7173 0.00420873 + 20 21.5901 5.10370e-06 + 21 35.9725 0.00000 + 22 35.9725 0.00000 + 23 41.8757 0.00000 + 24 42.0322 0.00000 + 25 42.2221 0.00000 + 26 42.2221 0.00000 + 27 44.5060 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -68.5874 0.0160000 + 2 -67.5590 0.0160000 + 3 -34.6419 0.0160000 + 4 -34.6175 0.0160000 + 5 -34.6175 0.0160000 + 6 -33.3604 0.0160000 + 7 -33.3355 0.0160000 + 8 -33.3355 0.0160000 + 9 11.4987 0.0160000 + 10 15.2578 0.0160000 + 11 15.3224 0.0160000 + 12 17.4659 0.0159460 + 13 17.4659 0.0159460 + 14 17.7037 0.0158522 + 15 18.9001 0.0115019 + 16 19.4428 0.00656766 + 17 19.6769 0.00452817 + 18 19.6769 0.00452817 + 19 20.0996 0.00183610 + 20 25.6726 0.00000 + 21 31.5059 0.00000 + 22 31.5059 0.00000 + 23 40.5679 0.00000 + 24 40.9431 0.00000 + 25 47.1535 0.00000 + 26 49.3058 0.00000 + 27 49.3508 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -68.5843 0.0160000 + 2 -67.5603 0.0160000 + 3 -34.6508 0.0160000 + 4 -34.6289 0.0160000 + 5 -34.6118 0.0160000 + 6 -33.3731 0.0160000 + 7 -33.3452 0.0160000 + 8 -33.3382 0.0160000 + 9 12.2480 0.0160000 + 10 15.4745 0.0160000 + 11 15.6795 0.0160000 + 12 17.0912 0.0159913 + 13 17.3034 0.0159746 + 14 17.9632 0.0156100 + 15 19.0437 0.0102864 + 16 19.0898 0.00987336 + 17 19.1450 0.00936723 + 18 19.3481 0.00745330 + 19 20.4101 0.000770869 + 20 26.2233 0.00000 + 21 27.9284 0.00000 + 22 32.8952 0.00000 + 23 40.8456 0.00000 + 24 41.6741 0.00000 + 25 46.4448 0.00000 + 26 47.6287 0.00000 + 27 48.0398 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -68.5843 0.0160000 + 2 -67.5603 0.0160000 + 3 -34.6508 0.0160000 + 4 -34.6289 0.0160000 + 5 -34.6118 0.0160000 + 6 -33.3731 0.0160000 + 7 -33.3452 0.0160000 + 8 -33.3382 0.0160000 + 9 12.2480 0.0160000 + 10 15.4745 0.0160000 + 11 15.6795 0.0160000 + 12 17.0912 0.0159913 + 13 17.3034 0.0159746 + 14 17.9632 0.0156100 + 15 19.0437 0.0102864 + 16 19.0898 0.00987336 + 17 19.1450 0.00936723 + 18 19.3481 0.00745330 + 19 20.4101 0.000770869 + 20 26.2233 0.00000 + 21 27.9284 0.00000 + 22 32.8952 0.00000 + 23 40.8456 0.00000 + 24 41.6741 0.00000 + 25 46.4448 0.00000 + 26 47.6287 0.00000 + 27 48.0398 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -68.5817 0.0160000 + 2 -67.5563 0.0160000 + 3 -34.6681 0.0160000 + 4 -34.6051 0.0160000 + 5 -34.6051 0.0160000 + 6 -33.4102 0.0160000 + 7 -33.3433 0.0160000 + 8 -33.3433 0.0160000 + 9 13.5957 0.0160000 + 10 15.3647 0.0160000 + 11 16.2052 0.0160000 + 12 17.4870 0.0159407 + 13 17.4870 0.0159407 + 14 17.9470 0.0156314 + 15 18.1688 0.0152333 + 16 18.7440 0.0126621 + 17 18.7440 0.0126621 + 18 19.5881 0.00526688 + 19 19.7173 0.00420873 + 20 21.5901 5.10370e-06 + 21 35.9725 0.00000 + 22 35.9725 0.00000 + 23 41.8757 0.00000 + 24 42.0322 0.00000 + 25 42.2221 0.00000 + 26 42.2221 0.00000 + 27 44.5060 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -68.5762 0.0160000 + 2 -67.5501 0.0160000 + 3 -34.6929 0.0160000 + 4 -34.6847 0.0160000 + 5 -34.5981 0.0160000 + 6 -33.3807 0.0160000 + 7 -33.3703 0.0160000 + 8 -33.3375 0.0160000 + 9 14.5617 0.0160000 + 10 14.9328 0.0160000 + 11 16.4705 0.0159998 + 12 16.6230 0.0159994 + 13 17.7792 0.0158013 + 14 18.3354 0.0147504 + 15 19.0563 0.0101745 + 16 19.3508 0.00742755 + 17 19.5196 0.00586877 + 18 20.2537 0.00122082 + 19 20.5497 0.000491870 + 20 21.6600 3.46989e-06 + 21 27.2129 0.00000 + 22 29.8293 0.00000 + 23 38.7235 0.00000 + 24 41.3411 0.00000 + 25 41.4452 0.00000 + 26 42.3180 0.00000 + 27 55.5375 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -68.5762 0.0160000 + 2 -67.5501 0.0160000 + 3 -34.6929 0.0160000 + 4 -34.6847 0.0160000 + 5 -34.5981 0.0160000 + 6 -33.3807 0.0160000 + 7 -33.3703 0.0160000 + 8 -33.3375 0.0160000 + 9 14.5617 0.0160000 + 10 14.9328 0.0160000 + 11 16.4705 0.0159998 + 12 16.6230 0.0159994 + 13 17.7792 0.0158013 + 14 18.3354 0.0147504 + 15 19.0563 0.0101745 + 16 19.3508 0.00742755 + 17 19.5196 0.00586877 + 18 20.2537 0.00122082 + 19 20.5497 0.000491870 + 20 21.6600 3.46989e-06 + 21 27.2129 0.00000 + 22 29.8293 0.00000 + 23 38.7235 0.00000 + 24 41.3411 0.00000 + 25 41.4452 0.00000 + 26 42.3180 0.00000 + 27 55.5375 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -68.5874 0.0160000 + 2 -67.5590 0.0160000 + 3 -34.6419 0.0160000 + 4 -34.6175 0.0160000 + 5 -34.6175 0.0160000 + 6 -33.3604 0.0160000 + 7 -33.3355 0.0160000 + 8 -33.3355 0.0160000 + 9 11.4987 0.0160000 + 10 15.2578 0.0160000 + 11 15.3224 0.0160000 + 12 17.4659 0.0159460 + 13 17.4659 0.0159460 + 14 17.7037 0.0158522 + 15 18.9001 0.0115019 + 16 19.4428 0.00656766 + 17 19.6769 0.00452817 + 18 19.6769 0.00452817 + 19 20.0996 0.00183610 + 20 25.6726 0.00000 + 21 31.5059 0.00000 + 22 31.5059 0.00000 + 23 40.5679 0.00000 + 24 40.9431 0.00000 + 25 47.1535 0.00000 + 26 49.3058 0.00000 + 27 49.3508 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -68.5843 0.0160000 + 2 -67.5603 0.0160000 + 3 -34.6508 0.0160000 + 4 -34.6289 0.0160000 + 5 -34.6118 0.0160000 + 6 -33.3731 0.0160000 + 7 -33.3452 0.0160000 + 8 -33.3382 0.0160000 + 9 12.2480 0.0160000 + 10 15.4745 0.0160000 + 11 15.6795 0.0160000 + 12 17.0912 0.0159913 + 13 17.3034 0.0159746 + 14 17.9632 0.0156100 + 15 19.0437 0.0102864 + 16 19.0898 0.00987336 + 17 19.1450 0.00936723 + 18 19.3481 0.00745330 + 19 20.4101 0.000770869 + 20 26.2233 0.00000 + 21 27.9284 0.00000 + 22 32.8952 0.00000 + 23 40.8456 0.00000 + 24 41.6741 0.00000 + 25 46.4448 0.00000 + 26 47.6287 0.00000 + 27 48.0398 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -68.5843 0.0160000 + 2 -67.5603 0.0160000 + 3 -34.6508 0.0160000 + 4 -34.6289 0.0160000 + 5 -34.6118 0.0160000 + 6 -33.3731 0.0160000 + 7 -33.3452 0.0160000 + 8 -33.3382 0.0160000 + 9 12.2480 0.0160000 + 10 15.4745 0.0160000 + 11 15.6795 0.0160000 + 12 17.0912 0.0159913 + 13 17.3034 0.0159746 + 14 17.9632 0.0156100 + 15 19.0437 0.0102864 + 16 19.0898 0.00987336 + 17 19.1450 0.00936723 + 18 19.3481 0.00745330 + 19 20.4101 0.000770869 + 20 26.2233 0.00000 + 21 27.9284 0.00000 + 22 32.8952 0.00000 + 23 40.8456 0.00000 + 24 41.6741 0.00000 + 25 46.4448 0.00000 + 26 47.6287 0.00000 + 27 48.0398 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -68.5843 0.0160000 + 2 -67.5603 0.0160000 + 3 -34.6508 0.0160000 + 4 -34.6289 0.0160000 + 5 -34.6118 0.0160000 + 6 -33.3731 0.0160000 + 7 -33.3452 0.0160000 + 8 -33.3382 0.0160000 + 9 12.2480 0.0160000 + 10 15.4745 0.0160000 + 11 15.6795 0.0160000 + 12 17.0912 0.0159913 + 13 17.3034 0.0159746 + 14 17.9632 0.0156100 + 15 19.0437 0.0102864 + 16 19.0898 0.00987336 + 17 19.1450 0.00936723 + 18 19.3481 0.00745330 + 19 20.4101 0.000770869 + 20 26.2233 0.00000 + 21 27.9284 0.00000 + 22 32.8952 0.00000 + 23 40.8456 0.00000 + 24 41.6741 0.00000 + 25 46.4448 0.00000 + 26 47.6287 0.00000 + 27 48.0398 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -68.5817 0.0160000 + 2 -67.5634 0.0160000 + 3 -34.6415 0.0160000 + 4 -34.6415 0.0160000 + 5 -34.6275 0.0160000 + 6 -33.3693 0.0160000 + 7 -33.3530 0.0160000 + 8 -33.3530 0.0160000 + 9 12.9678 0.0160000 + 10 15.8666 0.0160000 + 11 15.8666 0.0160000 + 12 16.9283 0.0159964 + 13 16.9283 0.0159964 + 14 17.3307 0.0159711 + 15 19.2414 0.00846399 + 16 19.2414 0.00846399 + 17 19.3412 0.00751839 + 18 19.7901 0.00366472 + 19 19.7901 0.00366472 + 20 27.7224 0.00000 + 21 27.7224 0.00000 + 22 29.2511 0.00000 + 23 41.8189 0.00000 + 24 41.8189 0.00000 + 25 43.0779 0.00000 + 26 46.5521 0.00000 + 27 47.4180 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -68.5817 0.0160000 + 2 -67.5634 0.0160000 + 3 -34.6415 0.0160000 + 4 -34.6415 0.0160000 + 5 -34.6275 0.0160000 + 6 -33.3693 0.0160000 + 7 -33.3530 0.0160000 + 8 -33.3530 0.0160000 + 9 12.9678 0.0160000 + 10 15.8666 0.0160000 + 11 15.8666 0.0160000 + 12 16.9283 0.0159964 + 13 16.9283 0.0159964 + 14 17.3307 0.0159711 + 15 19.2414 0.00846399 + 16 19.2414 0.00846399 + 17 19.3412 0.00751839 + 18 19.7901 0.00366472 + 19 19.7901 0.00366472 + 20 27.7224 0.00000 + 21 27.7224 0.00000 + 22 29.2511 0.00000 + 23 41.8189 0.00000 + 24 41.8189 0.00000 + 25 43.0779 0.00000 + 26 46.5521 0.00000 + 27 47.4180 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -68.5843 0.0160000 + 2 -67.5603 0.0160000 + 3 -34.6508 0.0160000 + 4 -34.6289 0.0160000 + 5 -34.6118 0.0160000 + 6 -33.3731 0.0160000 + 7 -33.3452 0.0160000 + 8 -33.3382 0.0160000 + 9 12.2480 0.0160000 + 10 15.4745 0.0160000 + 11 15.6795 0.0160000 + 12 17.0912 0.0159913 + 13 17.3034 0.0159746 + 14 17.9632 0.0156100 + 15 19.0437 0.0102864 + 16 19.0898 0.00987336 + 17 19.1450 0.00936723 + 18 19.3481 0.00745330 + 19 20.4101 0.000770869 + 20 26.2233 0.00000 + 21 27.9284 0.00000 + 22 32.8952 0.00000 + 23 40.8456 0.00000 + 24 41.6741 0.00000 + 25 46.4448 0.00000 + 26 47.6287 0.00000 + 27 48.0398 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -68.5817 0.0160000 + 2 -67.5634 0.0160000 + 3 -34.6415 0.0160000 + 4 -34.6415 0.0160000 + 5 -34.6275 0.0160000 + 6 -33.3693 0.0160000 + 7 -33.3530 0.0160000 + 8 -33.3530 0.0160000 + 9 12.9678 0.0160000 + 10 15.8666 0.0160000 + 11 15.8666 0.0160000 + 12 16.9283 0.0159964 + 13 16.9283 0.0159964 + 14 17.3307 0.0159711 + 15 19.2414 0.00846399 + 16 19.2414 0.00846399 + 17 19.3412 0.00751839 + 18 19.7901 0.00366472 + 19 19.7901 0.00366472 + 20 27.7224 0.00000 + 21 27.7224 0.00000 + 22 29.2511 0.00000 + 23 41.8189 0.00000 + 24 41.8189 0.00000 + 25 43.0779 0.00000 + 26 46.5521 0.00000 + 27 47.4180 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -68.5817 0.0160000 + 2 -67.5634 0.0160000 + 3 -34.6415 0.0160000 + 4 -34.6415 0.0160000 + 5 -34.6275 0.0160000 + 6 -33.3693 0.0160000 + 7 -33.3530 0.0160000 + 8 -33.3530 0.0160000 + 9 12.9678 0.0160000 + 10 15.8666 0.0160000 + 11 15.8666 0.0160000 + 12 16.9283 0.0159964 + 13 16.9283 0.0159964 + 14 17.3307 0.0159711 + 15 19.2414 0.00846399 + 16 19.2414 0.00846399 + 17 19.3412 0.00751839 + 18 19.7901 0.00366472 + 19 19.7901 0.00366472 + 20 27.7224 0.00000 + 21 27.7224 0.00000 + 22 29.2511 0.00000 + 23 41.8189 0.00000 + 24 41.8189 0.00000 + 25 43.0779 0.00000 + 26 46.5521 0.00000 + 27 47.4180 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -68.5817 0.0160000 + 2 -67.5563 0.0160000 + 3 -34.6681 0.0160000 + 4 -34.6051 0.0160000 + 5 -34.6051 0.0160000 + 6 -33.4102 0.0160000 + 7 -33.3433 0.0160000 + 8 -33.3433 0.0160000 + 9 13.5957 0.0160000 + 10 15.3647 0.0160000 + 11 16.2052 0.0160000 + 12 17.4870 0.0159407 + 13 17.4870 0.0159407 + 14 17.9470 0.0156314 + 15 18.1688 0.0152333 + 16 18.7440 0.0126621 + 17 18.7440 0.0126621 + 18 19.5881 0.00526688 + 19 19.7173 0.00420873 + 20 21.5901 5.10370e-06 + 21 35.9725 0.00000 + 22 35.9725 0.00000 + 23 41.8757 0.00000 + 24 42.0322 0.00000 + 25 42.2221 0.00000 + 26 42.2221 0.00000 + 27 44.5060 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -68.5762 0.0160000 + 2 -67.5501 0.0160000 + 3 -34.6929 0.0160000 + 4 -34.6847 0.0160000 + 5 -34.5981 0.0160000 + 6 -33.3807 0.0160000 + 7 -33.3703 0.0160000 + 8 -33.3375 0.0160000 + 9 14.5617 0.0160000 + 10 14.9328 0.0160000 + 11 16.4705 0.0159998 + 12 16.6230 0.0159994 + 13 17.7792 0.0158013 + 14 18.3354 0.0147504 + 15 19.0563 0.0101745 + 16 19.3508 0.00742755 + 17 19.5196 0.00586877 + 18 20.2537 0.00122082 + 19 20.5497 0.000491870 + 20 21.6600 3.46989e-06 + 21 27.2129 0.00000 + 22 29.8293 0.00000 + 23 38.7235 0.00000 + 24 41.3411 0.00000 + 25 41.4452 0.00000 + 26 42.3180 0.00000 + 27 55.5375 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -68.5762 0.0160000 + 2 -67.5501 0.0160000 + 3 -34.6929 0.0160000 + 4 -34.6847 0.0160000 + 5 -34.5981 0.0160000 + 6 -33.3807 0.0160000 + 7 -33.3703 0.0160000 + 8 -33.3375 0.0160000 + 9 14.5617 0.0160000 + 10 14.9328 0.0160000 + 11 16.4705 0.0159998 + 12 16.6230 0.0159994 + 13 17.7792 0.0158013 + 14 18.3354 0.0147504 + 15 19.0563 0.0101745 + 16 19.3508 0.00742755 + 17 19.5196 0.00586877 + 18 20.2537 0.00122082 + 19 20.5497 0.000491870 + 20 21.6600 3.46989e-06 + 21 27.2129 0.00000 + 22 29.8293 0.00000 + 23 38.7235 0.00000 + 24 41.3411 0.00000 + 25 41.4452 0.00000 + 26 42.3180 0.00000 + 27 55.5375 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -68.5762 0.0160000 + 2 -67.5501 0.0160000 + 3 -34.6929 0.0160000 + 4 -34.6847 0.0160000 + 5 -34.5981 0.0160000 + 6 -33.3807 0.0160000 + 7 -33.3703 0.0160000 + 8 -33.3375 0.0160000 + 9 14.5617 0.0160000 + 10 14.9328 0.0160000 + 11 16.4705 0.0159998 + 12 16.6230 0.0159994 + 13 17.7792 0.0158013 + 14 18.3354 0.0147504 + 15 19.0563 0.0101745 + 16 19.3508 0.00742755 + 17 19.5196 0.00586877 + 18 20.2537 0.00122082 + 19 20.5497 0.000491870 + 20 21.6600 3.46989e-06 + 21 27.2129 0.00000 + 22 29.8293 0.00000 + 23 38.7235 0.00000 + 24 41.3411 0.00000 + 25 41.4452 0.00000 + 26 42.3180 0.00000 + 27 55.5375 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -68.5715 0.0160000 + 2 -67.5444 0.0160000 + 3 -34.6670 0.0160000 + 4 -34.6601 0.0160000 + 5 -34.6601 0.0160000 + 6 -33.3980 0.0160000 + 7 -33.3980 0.0160000 + 8 -33.3908 0.0160000 + 9 15.8391 0.0160000 + 10 16.1327 0.0160000 + 11 16.1327 0.0160000 + 12 16.6512 0.0159993 + 13 16.8470 0.0159977 + 14 16.8470 0.0159977 + 15 18.9119 0.0114067 + 16 18.9119 0.0114067 + 17 20.0434 0.00210778 + 18 20.0434 0.00210778 + 19 24.1869 2.85727e-15 + 20 27.4794 0.00000 + 21 27.4794 0.00000 + 22 29.1803 0.00000 + 23 32.2157 0.00000 + 24 32.2157 0.00000 + 25 32.5223 0.00000 + 26 36.4596 0.00000 + 27 67.5882 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -68.5715 0.0160000 + 2 -67.5444 0.0160000 + 3 -34.6670 0.0160000 + 4 -34.6601 0.0160000 + 5 -34.6601 0.0160000 + 6 -33.3980 0.0160000 + 7 -33.3980 0.0160000 + 8 -33.3908 0.0160000 + 9 15.8391 0.0160000 + 10 16.1327 0.0160000 + 11 16.1327 0.0160000 + 12 16.6512 0.0159993 + 13 16.8470 0.0159977 + 14 16.8470 0.0159977 + 15 18.9119 0.0114067 + 16 18.9119 0.0114067 + 17 20.0434 0.00210778 + 18 20.0434 0.00210778 + 19 24.1869 2.85727e-15 + 20 27.4794 0.00000 + 21 27.4794 0.00000 + 22 29.1803 0.00000 + 23 32.2157 0.00000 + 24 32.2157 0.00000 + 25 32.5223 0.00000 + 26 36.4596 0.00000 + 27 67.5882 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -68.5762 0.0160000 + 2 -67.5501 0.0160000 + 3 -34.6929 0.0160000 + 4 -34.6847 0.0160000 + 5 -34.5981 0.0160000 + 6 -33.3807 0.0160000 + 7 -33.3703 0.0160000 + 8 -33.3375 0.0160000 + 9 14.5617 0.0160000 + 10 14.9328 0.0160000 + 11 16.4705 0.0159998 + 12 16.6230 0.0159994 + 13 17.7792 0.0158013 + 14 18.3354 0.0147504 + 15 19.0563 0.0101745 + 16 19.3508 0.00742755 + 17 19.5196 0.00586877 + 18 20.2537 0.00122082 + 19 20.5497 0.000491870 + 20 21.6600 3.46989e-06 + 21 27.2129 0.00000 + 22 29.8293 0.00000 + 23 38.7235 0.00000 + 24 41.3411 0.00000 + 25 41.4452 0.00000 + 26 42.3180 0.00000 + 27 55.5375 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -68.5715 0.0160000 + 2 -67.5444 0.0160000 + 3 -34.6670 0.0160000 + 4 -34.6601 0.0160000 + 5 -34.6601 0.0160000 + 6 -33.3980 0.0160000 + 7 -33.3980 0.0160000 + 8 -33.3908 0.0160000 + 9 15.8391 0.0160000 + 10 16.1327 0.0160000 + 11 16.1327 0.0160000 + 12 16.6512 0.0159993 + 13 16.8470 0.0159977 + 14 16.8470 0.0159977 + 15 18.9119 0.0114067 + 16 18.9119 0.0114067 + 17 20.0434 0.00210778 + 18 20.0434 0.00210778 + 19 24.1869 2.85727e-15 + 20 27.4794 0.00000 + 21 27.4794 0.00000 + 22 29.1803 0.00000 + 23 32.2157 0.00000 + 24 32.2157 0.00000 + 25 32.5223 0.00000 + 26 36.4596 0.00000 + 27 67.5882 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -68.5715 0.0160000 + 2 -67.5444 0.0160000 + 3 -34.6670 0.0160000 + 4 -34.6601 0.0160000 + 5 -34.6601 0.0160000 + 6 -33.3980 0.0160000 + 7 -33.3980 0.0160000 + 8 -33.3908 0.0160000 + 9 15.8391 0.0160000 + 10 16.1327 0.0160000 + 11 16.1327 0.0160000 + 12 16.6512 0.0159993 + 13 16.8470 0.0159977 + 14 16.8470 0.0159977 + 15 18.9119 0.0114067 + 16 18.9119 0.0114067 + 17 20.0434 0.00210778 + 18 20.0434 0.00210778 + 19 24.1869 2.85727e-15 + 20 27.4794 0.00000 + 21 27.4794 0.00000 + 22 29.1803 0.00000 + 23 32.2157 0.00000 + 24 32.2157 0.00000 + 25 32.5223 0.00000 + 26 36.4596 0.00000 + 27 67.5882 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -68.5796 0.0160000 + 2 -67.5544 0.0160000 + 3 -34.6771 0.0160000 + 4 -34.6365 0.0160000 + 5 -34.6024 0.0160000 + 6 -33.3986 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3411 0.0160000 + 9 14.0422 0.0160000 + 10 15.3958 0.0160000 + 11 16.4552 0.0159998 + 12 16.9516 0.0159959 + 13 17.2474 0.0159807 + 14 17.4003 0.0159599 + 15 18.6697 0.0131464 + 16 18.8021 0.0122523 + 17 19.4505 0.00649644 + 18 19.7300 0.00411119 + 19 20.1553 0.00159202 + 20 22.0254 3.90553e-07 + 21 30.7297 0.00000 + 22 35.5511 0.00000 + 23 36.6703 0.00000 + 24 41.6648 0.00000 + 25 42.2940 0.00000 + 26 44.0112 0.00000 + 27 49.3283 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -68.5745 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6808 0.0160000 + 4 -34.6778 0.0160000 + 5 -34.6225 0.0160000 + 6 -33.3870 0.0160000 + 7 -33.3812 0.0160000 + 8 -33.3590 0.0160000 + 9 15.1331 0.0160000 + 10 15.4714 0.0160000 + 11 16.3358 0.0159999 + 12 16.3959 0.0159999 + 13 17.4372 0.0159526 + 14 17.4447 0.0159509 + 15 18.9667 0.0109533 + 16 19.1431 0.00938482 + 17 19.5836 0.00530618 + 18 20.0817 0.00191991 + 19 21.8420 1.21055e-06 + 20 23.8128 1.50024e-13 + 21 27.3626 0.00000 + 22 30.2500 0.00000 + 23 33.6924 0.00000 + 24 37.7225 0.00000 + 25 38.0530 0.00000 + 26 41.3484 0.00000 + 27 58.5300 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -68.5778 0.0160000 + 2 -67.5557 0.0160000 + 3 -34.6774 0.0160000 + 4 -34.6377 0.0160000 + 5 -34.6261 0.0160000 + 6 -33.3929 0.0160000 + 7 -33.3641 0.0160000 + 8 -33.3498 0.0160000 + 9 14.5873 0.0160000 + 10 15.7796 0.0160000 + 11 16.2665 0.0159999 + 12 16.6160 0.0159994 + 13 16.8576 0.0159976 + 14 17.1702 0.0159869 + 15 18.9650 0.0109676 + 16 19.1210 0.00958872 + 17 19.2952 0.00795427 + 18 20.0154 0.00225314 + 19 20.4863 0.000606016 + 20 23.0343 2.16563e-10 + 21 31.1079 0.00000 + 22 31.6100 0.00000 + 23 35.7599 0.00000 + 24 36.2585 0.00000 + 25 43.4554 0.00000 + 26 45.1511 0.00000 + 27 50.5608 0.00000 + +SPIN DOWN : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -68.5784 0.00800000 + 2 -67.5507 0.00800000 + 3 -34.6231 0.00800000 + 4 -34.6231 0.00800000 + 5 -34.6231 0.00800000 + 6 -33.3318 0.00800000 + 7 -33.3318 0.00800000 + 8 -33.3318 0.00800000 + 9 10.7229 0.00800000 + 10 14.9820 0.00800000 + 11 14.9820 0.00800000 + 12 17.5047 0.00796795 + 13 17.5047 0.00796795 + 14 17.5047 0.00796795 + 15 19.2940 0.00398282 + 16 19.2940 0.00398282 + 17 20.3367 0.000480969 + 18 20.3367 0.000480969 + 19 20.3367 0.000480969 + 20 29.7232 0.00000 + 21 29.7232 0.00000 + 22 29.7232 0.00000 + 23 40.2085 0.00000 + 24 40.2085 0.00000 + 25 41.0670 0.00000 + 26 53.3201 0.00000 + 27 53.3201 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -68.5736 0.0160000 + 2 -67.5502 0.0160000 + 3 -34.6384 0.0160000 + 4 -34.6136 0.0160000 + 5 -34.6136 0.0160000 + 6 -33.3616 0.0160000 + 7 -33.3363 0.0160000 + 8 -33.3363 0.0160000 + 9 11.5360 0.0160000 + 10 15.2754 0.0160000 + 11 15.3357 0.0160000 + 12 17.4727 0.0159444 + 13 17.4727 0.0159444 + 14 17.7102 0.0158483 + 15 18.9000 0.0115032 + 16 19.4443 0.00655343 + 17 19.6781 0.00451862 + 18 19.6781 0.00451862 + 19 20.0988 0.00183952 + 20 25.6990 0.00000 + 21 31.5357 0.00000 + 22 31.5357 0.00000 + 23 40.5918 0.00000 + 24 40.9672 0.00000 + 25 47.1737 0.00000 + 26 49.3302 0.00000 + 27 49.3668 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -68.5702 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6628 0.0160000 + 4 -34.6009 0.0160000 + 5 -34.6009 0.0160000 + 6 -33.4097 0.0160000 + 7 -33.3440 0.0160000 + 8 -33.3440 0.0160000 + 9 13.6303 0.0160000 + 10 15.3888 0.0160000 + 11 16.2148 0.0160000 + 12 17.4945 0.0159387 + 13 17.4945 0.0159387 + 14 17.9509 0.0156263 + 15 18.1733 0.0152227 + 16 18.7483 0.0126330 + 17 18.7483 0.0126330 + 18 19.5880 0.00526825 + 19 19.7220 0.00417278 + 20 21.6019 4.78673e-06 + 21 35.9989 0.00000 + 22 35.9989 0.00000 + 23 41.9014 0.00000 + 24 42.0573 0.00000 + 25 42.2457 0.00000 + 26 42.2457 0.00000 + 27 44.5327 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -68.5736 0.0160000 + 2 -67.5502 0.0160000 + 3 -34.6384 0.0160000 + 4 -34.6136 0.0160000 + 5 -34.6136 0.0160000 + 6 -33.3616 0.0160000 + 7 -33.3363 0.0160000 + 8 -33.3363 0.0160000 + 9 11.5360 0.0160000 + 10 15.2754 0.0160000 + 11 15.3357 0.0160000 + 12 17.4727 0.0159444 + 13 17.4727 0.0159444 + 14 17.7102 0.0158483 + 15 18.9000 0.0115032 + 16 19.4443 0.00655343 + 17 19.6781 0.00451862 + 18 19.6781 0.00451862 + 19 20.0988 0.00183952 + 20 25.6990 0.00000 + 21 31.5357 0.00000 + 22 31.5357 0.00000 + 23 40.5918 0.00000 + 24 40.9672 0.00000 + 25 47.1737 0.00000 + 26 49.3302 0.00000 + 27 49.3668 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -68.5683 0.0160000 + 2 -67.5492 0.0160000 + 3 -34.6485 0.0160000 + 4 -34.6223 0.0160000 + 5 -34.6074 0.0160000 + 6 -33.3713 0.0160000 + 7 -33.3477 0.0160000 + 8 -33.3386 0.0160000 + 9 12.2854 0.0160000 + 10 15.4897 0.0160000 + 11 15.6951 0.0160000 + 12 17.1005 0.0159908 + 13 17.3118 0.0159736 + 14 17.9685 0.0156027 + 15 19.0453 0.0102725 + 16 19.0918 0.00985545 + 17 19.1487 0.00933277 + 18 19.3477 0.00745745 + 19 20.4095 0.000772455 + 20 26.2486 0.00000 + 21 27.9514 0.00000 + 22 32.9236 0.00000 + 23 40.8696 0.00000 + 24 41.6986 0.00000 + 25 46.4697 0.00000 + 26 47.6379 0.00000 + 27 48.0582 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -68.5683 0.0160000 + 2 -67.5492 0.0160000 + 3 -34.6485 0.0160000 + 4 -34.6223 0.0160000 + 5 -34.6074 0.0160000 + 6 -33.3713 0.0160000 + 7 -33.3477 0.0160000 + 8 -33.3386 0.0160000 + 9 12.2854 0.0160000 + 10 15.4897 0.0160000 + 11 15.6951 0.0160000 + 12 17.1005 0.0159908 + 13 17.3118 0.0159736 + 14 17.9685 0.0156027 + 15 19.0453 0.0102725 + 16 19.0918 0.00985545 + 17 19.1487 0.00933277 + 18 19.3477 0.00745745 + 19 20.4095 0.000772455 + 20 26.2486 0.00000 + 21 27.9514 0.00000 + 22 32.9236 0.00000 + 23 40.8696 0.00000 + 24 41.6986 0.00000 + 25 46.4697 0.00000 + 26 47.6379 0.00000 + 27 48.0582 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -68.5702 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6628 0.0160000 + 4 -34.6009 0.0160000 + 5 -34.6009 0.0160000 + 6 -33.4097 0.0160000 + 7 -33.3440 0.0160000 + 8 -33.3440 0.0160000 + 9 13.6303 0.0160000 + 10 15.3888 0.0160000 + 11 16.2148 0.0160000 + 12 17.4945 0.0159387 + 13 17.4945 0.0159387 + 14 17.9509 0.0156263 + 15 18.1733 0.0152227 + 16 18.7483 0.0126330 + 17 18.7483 0.0126330 + 18 19.5880 0.00526825 + 19 19.7220 0.00417278 + 20 21.6019 4.78673e-06 + 21 35.9989 0.00000 + 22 35.9989 0.00000 + 23 41.9014 0.00000 + 24 42.0573 0.00000 + 25 42.2457 0.00000 + 26 42.2457 0.00000 + 27 44.5327 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -68.5661 0.0160000 + 2 -67.5450 0.0160000 + 3 -34.6895 0.0160000 + 4 -34.6797 0.0160000 + 5 -34.5956 0.0160000 + 6 -33.3806 0.0160000 + 7 -33.3717 0.0160000 + 8 -33.3397 0.0160000 + 9 14.5853 0.0160000 + 10 14.9526 0.0160000 + 11 16.4828 0.0159998 + 12 16.6346 0.0159994 + 13 17.7919 0.0157914 + 14 18.3560 0.0146775 + 15 19.0673 0.0100759 + 16 19.3511 0.00742536 + 17 19.5215 0.00585159 + 18 20.2542 0.00121911 + 19 20.5498 0.000491715 + 20 21.6782 3.13179e-06 + 21 27.2286 0.00000 + 22 29.8480 0.00000 + 23 38.7468 0.00000 + 24 41.3623 0.00000 + 25 41.4652 0.00000 + 26 42.3334 0.00000 + 27 55.5641 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -68.5661 0.0160000 + 2 -67.5450 0.0160000 + 3 -34.6895 0.0160000 + 4 -34.6797 0.0160000 + 5 -34.5956 0.0160000 + 6 -33.3806 0.0160000 + 7 -33.3717 0.0160000 + 8 -33.3397 0.0160000 + 9 14.5853 0.0160000 + 10 14.9526 0.0160000 + 11 16.4828 0.0159998 + 12 16.6346 0.0159994 + 13 17.7919 0.0157914 + 14 18.3560 0.0146775 + 15 19.0673 0.0100759 + 16 19.3511 0.00742536 + 17 19.5215 0.00585159 + 18 20.2542 0.00121911 + 19 20.5498 0.000491715 + 20 21.6782 3.13179e-06 + 21 27.2286 0.00000 + 22 29.8480 0.00000 + 23 38.7468 0.00000 + 24 41.3623 0.00000 + 25 41.4652 0.00000 + 26 42.3334 0.00000 + 27 55.5641 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -68.5736 0.0160000 + 2 -67.5502 0.0160000 + 3 -34.6384 0.0160000 + 4 -34.6136 0.0160000 + 5 -34.6136 0.0160000 + 6 -33.3616 0.0160000 + 7 -33.3363 0.0160000 + 8 -33.3363 0.0160000 + 9 11.5360 0.0160000 + 10 15.2754 0.0160000 + 11 15.3357 0.0160000 + 12 17.4727 0.0159444 + 13 17.4727 0.0159444 + 14 17.7102 0.0158483 + 15 18.9000 0.0115032 + 16 19.4443 0.00655343 + 17 19.6781 0.00451862 + 18 19.6781 0.00451862 + 19 20.0988 0.00183952 + 20 25.6990 0.00000 + 21 31.5357 0.00000 + 22 31.5357 0.00000 + 23 40.5918 0.00000 + 24 40.9672 0.00000 + 25 47.1737 0.00000 + 26 49.3302 0.00000 + 27 49.3668 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -68.5683 0.0160000 + 2 -67.5492 0.0160000 + 3 -34.6485 0.0160000 + 4 -34.6223 0.0160000 + 5 -34.6074 0.0160000 + 6 -33.3713 0.0160000 + 7 -33.3477 0.0160000 + 8 -33.3386 0.0160000 + 9 12.2854 0.0160000 + 10 15.4897 0.0160000 + 11 15.6951 0.0160000 + 12 17.1005 0.0159908 + 13 17.3118 0.0159736 + 14 17.9685 0.0156027 + 15 19.0453 0.0102725 + 16 19.0918 0.00985545 + 17 19.1487 0.00933277 + 18 19.3477 0.00745745 + 19 20.4095 0.000772455 + 20 26.2486 0.00000 + 21 27.9514 0.00000 + 22 32.9236 0.00000 + 23 40.8696 0.00000 + 24 41.6986 0.00000 + 25 46.4697 0.00000 + 26 47.6379 0.00000 + 27 48.0582 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -68.5683 0.0160000 + 2 -67.5492 0.0160000 + 3 -34.6485 0.0160000 + 4 -34.6223 0.0160000 + 5 -34.6074 0.0160000 + 6 -33.3713 0.0160000 + 7 -33.3477 0.0160000 + 8 -33.3386 0.0160000 + 9 12.2854 0.0160000 + 10 15.4897 0.0160000 + 11 15.6951 0.0160000 + 12 17.1005 0.0159908 + 13 17.3118 0.0159736 + 14 17.9685 0.0156027 + 15 19.0453 0.0102725 + 16 19.0918 0.00985545 + 17 19.1487 0.00933277 + 18 19.3477 0.00745745 + 19 20.4095 0.000772455 + 20 26.2486 0.00000 + 21 27.9514 0.00000 + 22 32.9236 0.00000 + 23 40.8696 0.00000 + 24 41.6986 0.00000 + 25 46.4697 0.00000 + 26 47.6379 0.00000 + 27 48.0582 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -68.5683 0.0160000 + 2 -67.5492 0.0160000 + 3 -34.6485 0.0160000 + 4 -34.6223 0.0160000 + 5 -34.6074 0.0160000 + 6 -33.3713 0.0160000 + 7 -33.3477 0.0160000 + 8 -33.3386 0.0160000 + 9 12.2854 0.0160000 + 10 15.4897 0.0160000 + 11 15.6951 0.0160000 + 12 17.1005 0.0159908 + 13 17.3118 0.0159736 + 14 17.9685 0.0156027 + 15 19.0453 0.0102725 + 16 19.0918 0.00985545 + 17 19.1487 0.00933277 + 18 19.3477 0.00745745 + 19 20.4095 0.000772455 + 20 26.2486 0.00000 + 21 27.9514 0.00000 + 22 32.9236 0.00000 + 23 40.8696 0.00000 + 24 41.6986 0.00000 + 25 46.4697 0.00000 + 26 47.6379 0.00000 + 27 48.0582 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -68.5613 0.0160000 + 2 -67.5480 0.0160000 + 3 -34.6378 0.0160000 + 4 -34.6378 0.0160000 + 5 -34.6219 0.0160000 + 6 -33.3685 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3541 0.0160000 + 9 13.0053 0.0160000 + 10 15.8811 0.0160000 + 11 15.8811 0.0160000 + 12 16.9376 0.0159962 + 13 16.9376 0.0159962 + 14 17.3413 0.0159696 + 15 19.2409 0.00846878 + 16 19.2409 0.00846878 + 17 19.3447 0.00748512 + 18 19.7909 0.00365850 + 19 19.7909 0.00365850 + 20 27.7455 0.00000 + 21 27.7455 0.00000 + 22 29.2753 0.00000 + 23 41.8425 0.00000 + 24 41.8425 0.00000 + 25 43.0991 0.00000 + 26 46.5705 0.00000 + 27 47.4436 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -68.5613 0.0160000 + 2 -67.5480 0.0160000 + 3 -34.6378 0.0160000 + 4 -34.6378 0.0160000 + 5 -34.6219 0.0160000 + 6 -33.3685 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3541 0.0160000 + 9 13.0053 0.0160000 + 10 15.8811 0.0160000 + 11 15.8811 0.0160000 + 12 16.9376 0.0159962 + 13 16.9376 0.0159962 + 14 17.3413 0.0159696 + 15 19.2409 0.00846878 + 16 19.2409 0.00846878 + 17 19.3447 0.00748512 + 18 19.7909 0.00365850 + 19 19.7909 0.00365850 + 20 27.7455 0.00000 + 21 27.7455 0.00000 + 22 29.2753 0.00000 + 23 41.8425 0.00000 + 24 41.8425 0.00000 + 25 43.0991 0.00000 + 26 46.5705 0.00000 + 27 47.4436 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -68.5683 0.0160000 + 2 -67.5492 0.0160000 + 3 -34.6485 0.0160000 + 4 -34.6223 0.0160000 + 5 -34.6074 0.0160000 + 6 -33.3713 0.0160000 + 7 -33.3477 0.0160000 + 8 -33.3386 0.0160000 + 9 12.2854 0.0160000 + 10 15.4897 0.0160000 + 11 15.6951 0.0160000 + 12 17.1005 0.0159908 + 13 17.3118 0.0159736 + 14 17.9685 0.0156027 + 15 19.0453 0.0102725 + 16 19.0918 0.00985545 + 17 19.1487 0.00933277 + 18 19.3477 0.00745745 + 19 20.4095 0.000772455 + 20 26.2486 0.00000 + 21 27.9514 0.00000 + 22 32.9236 0.00000 + 23 40.8696 0.00000 + 24 41.6986 0.00000 + 25 46.4697 0.00000 + 26 47.6379 0.00000 + 27 48.0582 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -68.5613 0.0160000 + 2 -67.5480 0.0160000 + 3 -34.6378 0.0160000 + 4 -34.6378 0.0160000 + 5 -34.6219 0.0160000 + 6 -33.3685 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3541 0.0160000 + 9 13.0053 0.0160000 + 10 15.8811 0.0160000 + 11 15.8811 0.0160000 + 12 16.9376 0.0159962 + 13 16.9376 0.0159962 + 14 17.3413 0.0159696 + 15 19.2409 0.00846878 + 16 19.2409 0.00846878 + 17 19.3447 0.00748512 + 18 19.7909 0.00365850 + 19 19.7909 0.00365850 + 20 27.7455 0.00000 + 21 27.7455 0.00000 + 22 29.2753 0.00000 + 23 41.8425 0.00000 + 24 41.8425 0.00000 + 25 43.0991 0.00000 + 26 46.5705 0.00000 + 27 47.4436 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -68.5613 0.0160000 + 2 -67.5480 0.0160000 + 3 -34.6378 0.0160000 + 4 -34.6378 0.0160000 + 5 -34.6219 0.0160000 + 6 -33.3685 0.0160000 + 7 -33.3541 0.0160000 + 8 -33.3541 0.0160000 + 9 13.0053 0.0160000 + 10 15.8811 0.0160000 + 11 15.8811 0.0160000 + 12 16.9376 0.0159962 + 13 16.9376 0.0159962 + 14 17.3413 0.0159696 + 15 19.2409 0.00846878 + 16 19.2409 0.00846878 + 17 19.3447 0.00748512 + 18 19.7909 0.00365850 + 19 19.7909 0.00365850 + 20 27.7455 0.00000 + 21 27.7455 0.00000 + 22 29.2753 0.00000 + 23 41.8425 0.00000 + 24 41.8425 0.00000 + 25 43.0991 0.00000 + 26 46.5705 0.00000 + 27 47.4436 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -68.5702 0.0160000 + 2 -67.5497 0.0160000 + 3 -34.6628 0.0160000 + 4 -34.6009 0.0160000 + 5 -34.6009 0.0160000 + 6 -33.4097 0.0160000 + 7 -33.3440 0.0160000 + 8 -33.3440 0.0160000 + 9 13.6303 0.0160000 + 10 15.3888 0.0160000 + 11 16.2148 0.0160000 + 12 17.4945 0.0159387 + 13 17.4945 0.0159387 + 14 17.9509 0.0156263 + 15 18.1733 0.0152227 + 16 18.7483 0.0126330 + 17 18.7483 0.0126330 + 18 19.5880 0.00526825 + 19 19.7220 0.00417278 + 20 21.6019 4.78673e-06 + 21 35.9989 0.00000 + 22 35.9989 0.00000 + 23 41.9014 0.00000 + 24 42.0573 0.00000 + 25 42.2457 0.00000 + 26 42.2457 0.00000 + 27 44.5327 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -68.5661 0.0160000 + 2 -67.5450 0.0160000 + 3 -34.6895 0.0160000 + 4 -34.6797 0.0160000 + 5 -34.5956 0.0160000 + 6 -33.3806 0.0160000 + 7 -33.3717 0.0160000 + 8 -33.3397 0.0160000 + 9 14.5853 0.0160000 + 10 14.9526 0.0160000 + 11 16.4828 0.0159998 + 12 16.6346 0.0159994 + 13 17.7919 0.0157914 + 14 18.3560 0.0146775 + 15 19.0673 0.0100759 + 16 19.3511 0.00742536 + 17 19.5215 0.00585159 + 18 20.2542 0.00121911 + 19 20.5498 0.000491715 + 20 21.6782 3.13179e-06 + 21 27.2286 0.00000 + 22 29.8480 0.00000 + 23 38.7468 0.00000 + 24 41.3623 0.00000 + 25 41.4652 0.00000 + 26 42.3334 0.00000 + 27 55.5641 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -68.5661 0.0160000 + 2 -67.5450 0.0160000 + 3 -34.6895 0.0160000 + 4 -34.6797 0.0160000 + 5 -34.5956 0.0160000 + 6 -33.3806 0.0160000 + 7 -33.3717 0.0160000 + 8 -33.3397 0.0160000 + 9 14.5853 0.0160000 + 10 14.9526 0.0160000 + 11 16.4828 0.0159998 + 12 16.6346 0.0159994 + 13 17.7919 0.0157914 + 14 18.3560 0.0146775 + 15 19.0673 0.0100759 + 16 19.3511 0.00742536 + 17 19.5215 0.00585159 + 18 20.2542 0.00121911 + 19 20.5498 0.000491715 + 20 21.6782 3.13179e-06 + 21 27.2286 0.00000 + 22 29.8480 0.00000 + 23 38.7468 0.00000 + 24 41.3623 0.00000 + 25 41.4652 0.00000 + 26 42.3334 0.00000 + 27 55.5641 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -68.5661 0.0160000 + 2 -67.5450 0.0160000 + 3 -34.6895 0.0160000 + 4 -34.6797 0.0160000 + 5 -34.5956 0.0160000 + 6 -33.3806 0.0160000 + 7 -33.3717 0.0160000 + 8 -33.3397 0.0160000 + 9 14.5853 0.0160000 + 10 14.9526 0.0160000 + 11 16.4828 0.0159998 + 12 16.6346 0.0159994 + 13 17.7919 0.0157914 + 14 18.3560 0.0146775 + 15 19.0673 0.0100759 + 16 19.3511 0.00742536 + 17 19.5215 0.00585159 + 18 20.2542 0.00121911 + 19 20.5498 0.000491715 + 20 21.6782 3.13179e-06 + 21 27.2286 0.00000 + 22 29.8480 0.00000 + 23 38.7468 0.00000 + 24 41.3623 0.00000 + 25 41.4652 0.00000 + 26 42.3334 0.00000 + 27 55.5641 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -68.5625 0.0160000 + 2 -67.5403 0.0160000 + 3 -34.6624 0.0160000 + 4 -34.6557 0.0160000 + 5 -34.6557 0.0160000 + 6 -33.3983 0.0160000 + 7 -33.3983 0.0160000 + 8 -33.3910 0.0160000 + 9 15.8579 0.0160000 + 10 16.1470 0.0160000 + 11 16.1470 0.0160000 + 12 16.6740 0.0159992 + 13 16.8614 0.0159975 + 14 16.8614 0.0159975 + 15 18.9118 0.0114075 + 16 18.9118 0.0114075 + 17 20.0393 0.00212897 + 18 20.0393 0.00212897 + 19 24.2015 2.43450e-15 + 20 27.4999 0.00000 + 21 27.4999 0.00000 + 22 29.2036 0.00000 + 23 32.2397 0.00000 + 24 32.2397 0.00000 + 25 32.5470 0.00000 + 26 36.4825 0.00000 + 27 67.5989 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -68.5625 0.0160000 + 2 -67.5403 0.0160000 + 3 -34.6624 0.0160000 + 4 -34.6557 0.0160000 + 5 -34.6557 0.0160000 + 6 -33.3983 0.0160000 + 7 -33.3983 0.0160000 + 8 -33.3910 0.0160000 + 9 15.8579 0.0160000 + 10 16.1470 0.0160000 + 11 16.1470 0.0160000 + 12 16.6740 0.0159992 + 13 16.8614 0.0159975 + 14 16.8614 0.0159975 + 15 18.9118 0.0114075 + 16 18.9118 0.0114075 + 17 20.0393 0.00212897 + 18 20.0393 0.00212897 + 19 24.2015 2.43450e-15 + 20 27.4999 0.00000 + 21 27.4999 0.00000 + 22 29.2036 0.00000 + 23 32.2397 0.00000 + 24 32.2397 0.00000 + 25 32.5470 0.00000 + 26 36.4825 0.00000 + 27 67.5989 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -68.5661 0.0160000 + 2 -67.5450 0.0160000 + 3 -34.6895 0.0160000 + 4 -34.6797 0.0160000 + 5 -34.5956 0.0160000 + 6 -33.3806 0.0160000 + 7 -33.3717 0.0160000 + 8 -33.3397 0.0160000 + 9 14.5853 0.0160000 + 10 14.9526 0.0160000 + 11 16.4828 0.0159998 + 12 16.6346 0.0159994 + 13 17.7919 0.0157914 + 14 18.3560 0.0146775 + 15 19.0673 0.0100759 + 16 19.3511 0.00742536 + 17 19.5215 0.00585159 + 18 20.2542 0.00121911 + 19 20.5498 0.000491715 + 20 21.6782 3.13179e-06 + 21 27.2286 0.00000 + 22 29.8480 0.00000 + 23 38.7468 0.00000 + 24 41.3623 0.00000 + 25 41.4652 0.00000 + 26 42.3334 0.00000 + 27 55.5641 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -68.5625 0.0160000 + 2 -67.5403 0.0160000 + 3 -34.6624 0.0160000 + 4 -34.6557 0.0160000 + 5 -34.6557 0.0160000 + 6 -33.3983 0.0160000 + 7 -33.3983 0.0160000 + 8 -33.3910 0.0160000 + 9 15.8579 0.0160000 + 10 16.1470 0.0160000 + 11 16.1470 0.0160000 + 12 16.6740 0.0159992 + 13 16.8614 0.0159975 + 14 16.8614 0.0159975 + 15 18.9118 0.0114075 + 16 18.9118 0.0114075 + 17 20.0393 0.00212897 + 18 20.0393 0.00212897 + 19 24.2015 2.43450e-15 + 20 27.4999 0.00000 + 21 27.4999 0.00000 + 22 29.2036 0.00000 + 23 32.2397 0.00000 + 24 32.2397 0.00000 + 25 32.5470 0.00000 + 26 36.4825 0.00000 + 27 67.5989 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -68.5625 0.0160000 + 2 -67.5403 0.0160000 + 3 -34.6624 0.0160000 + 4 -34.6557 0.0160000 + 5 -34.6557 0.0160000 + 6 -33.3983 0.0160000 + 7 -33.3983 0.0160000 + 8 -33.3910 0.0160000 + 9 15.8579 0.0160000 + 10 16.1470 0.0160000 + 11 16.1470 0.0160000 + 12 16.6740 0.0159992 + 13 16.8614 0.0159975 + 14 16.8614 0.0159975 + 15 18.9118 0.0114075 + 16 18.9118 0.0114075 + 17 20.0393 0.00212897 + 18 20.0393 0.00212897 + 19 24.2015 2.43450e-15 + 20 27.4999 0.00000 + 21 27.4999 0.00000 + 22 29.2036 0.00000 + 23 32.2397 0.00000 + 24 32.2397 0.00000 + 25 32.5470 0.00000 + 26 36.4825 0.00000 + 27 67.5989 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -68.5681 0.0160000 + 2 -67.5479 0.0160000 + 3 -34.6714 0.0160000 + 4 -34.6330 0.0160000 + 5 -34.5989 0.0160000 + 6 -33.3978 0.0160000 + 7 -33.3553 0.0160000 + 8 -33.3424 0.0160000 + 9 14.0743 0.0160000 + 10 15.4155 0.0160000 + 11 16.4679 0.0159998 + 12 16.9618 0.0159956 + 13 17.2605 0.0159794 + 14 17.4086 0.0159584 + 15 18.6735 0.0131227 + 16 18.8045 0.0122346 + 17 19.4520 0.00648281 + 18 19.7332 0.00408685 + 19 20.1554 0.00159182 + 20 22.0391 3.57887e-07 + 21 30.7517 0.00000 + 22 35.5750 0.00000 + 23 36.6960 0.00000 + 24 41.6877 0.00000 + 25 42.3169 0.00000 + 26 44.0292 0.00000 + 27 49.3482 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -68.5631 0.0160000 + 2 -67.5433 0.0160000 + 3 -34.6766 0.0160000 + 4 -34.6726 0.0160000 + 5 -34.6193 0.0160000 + 6 -33.3867 0.0160000 + 7 -33.3818 0.0160000 + 8 -33.3604 0.0160000 + 9 15.1567 0.0160000 + 10 15.4904 0.0160000 + 11 16.3477 0.0159999 + 12 16.4083 0.0159999 + 13 17.4523 0.0159492 + 14 17.4641 0.0159465 + 15 18.9688 0.0109362 + 16 19.1449 0.00936792 + 17 19.5820 0.00531954 + 18 20.0783 0.00193617 + 19 21.8510 1.14700e-06 + 20 23.8307 1.25076e-13 + 21 27.3807 0.00000 + 22 30.2711 0.00000 + 23 33.7176 0.00000 + 24 37.7449 0.00000 + 25 38.0778 0.00000 + 26 41.3693 0.00000 + 27 58.5492 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -68.5634 0.0160000 + 2 -67.5463 0.0160000 + 3 -34.6718 0.0160000 + 4 -34.6347 0.0160000 + 5 -34.6220 0.0160000 + 6 -33.3918 0.0160000 + 7 -33.3648 0.0160000 + 8 -33.3517 0.0160000 + 9 14.6188 0.0160000 + 10 15.7997 0.0160000 + 11 16.2786 0.0159999 + 12 16.6268 0.0159994 + 13 16.8691 0.0159974 + 14 17.1833 0.0159860 + 15 18.9663 0.0109566 + 16 19.1214 0.00958525 + 17 19.2970 0.00793703 + 18 20.0140 0.00226075 + 19 20.4912 0.000596546 + 20 23.0486 1.91805e-10 + 21 31.1308 0.00000 + 22 31.6344 0.00000 + 23 35.7843 0.00000 + 24 36.2831 0.00000 + 25 43.4744 0.00000 + 26 45.1688 0.00000 + 27 50.5852 0.00000 + + + + -------------------------------------------- + !FINAL_ETOT_IS -6440.658532593857 eV + -------------------------------------------- + + +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 515.75 9 57.31 100.00 +Driver reading 0.04 1 0.04 0.01 +Input Init 0.03 1 0.03 0.01 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 515.71 1 515.71 99.99 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.00 1 0.00 0.00 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.00 1 0.00 0.00 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.11 1 0.11 0.02 +LCAO_Orbitals Read_Orbitals 0.11 1 0.11 0.02 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.00 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 +Sphbes Spherical_Bessel 0.03 6030 0.00 0.01 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 515.40 1 515.40 99.93 +ESolver_KS_LCAO Run 515.40 1 515.40 99.93 +ESolver_KS_LCAO beforescf 0.06 1 0.06 0.01 +ESolver_KS_LCAO beforesolver 0.05 1 0.05 0.01 +ESolver_KS_LCAO set_matrix_grid 0.02 1 0.02 0.00 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.02 1 0.02 0.00 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Record_adj for_2d 0.00 1 0.00 0.00 +Grid_Driver Find_atom 0.04 1776 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.00 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.00 +PW_Basis_Sup recip2real 0.02 147 0.00 0.00 +PW_Basis_Sup gathers_scatterp 0.01 147 0.00 0.00 +Potential init_pot 0.01 1 0.01 0.00 +Potential update_from_charge 0.09 16 0.01 0.02 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.09 16 0.01 0.02 +H_Hartree_pw v_hartree 0.01 16 0.00 0.00 +PW_Basis_Sup real2recip 0.02 160 0.00 0.00 +PW_Basis_Sup gatherp_scatters 0.01 160 0.00 0.00 +PotXC cal_v_eff 0.08 16 0.01 0.02 +XC_Functional v_xc 0.08 16 0.01 0.02 +Potential interpolate_vrs 0.00 16 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 490.63 439 1.12 95.13 +HamiltLCAO updateHk 354.31 55314 0.01 68.70 +OperatorLCAO init 317.00 221256 0.00 61.46 +Veff contributeHR 316.38 878 0.36 61.34 +Gint_interface cal_gint 309.69 893 0.35 60.05 +Gint_interface cal_gint_vlocal 301.95 878 0.34 58.55 +Gint_Tools cal_psir_ylm 28.29 128592 0.00 5.48 +Gint_k transfer_pvpR 14.43 878 0.02 2.80 +OverlapNew calculate_SR 0.09 1 0.09 0.02 +OverlapNew contributeHk 16.70 55314 0.00 3.24 +EkineticNew contributeHR 0.09 878 0.00 0.02 +EkineticNew calculate_HR 0.09 1 0.09 0.02 +NonlocalNew contributeHR 0.24 878 0.00 0.05 +NonlocalNew calculate_HR 0.07 1 0.07 0.01 +OperatorScLambda contributeHk 1.77 55314 0.00 0.34 +SpinConstrain cal_h_lambda 1.67 55314 0.00 0.32 +OperatorLCAO contributeHk 18.55 55314 0.00 3.60 +HSolverLCAO hamiltSolvePsiK 122.91 55314 0.00 23.83 +DiagoElpa elpa_solve 106.57 55314 0.00 20.66 +ElecStateLCAO psiToRho 8.78 15 0.59 1.70 +elecstate cal_dm 2.27 439 0.01 0.44 +psiMulPsiMpi pdgemm 2.17 55314 0.00 0.42 +DensityMatrix cal_DMR 0.43 15 0.03 0.08 + Local_Orbital_wfc wfc_2d_to_grid 4.60 55440 0.00 0.89 +Gint transfer_DMR 0.25 15 0.02 0.05 +Gint_interface cal_gint_rho 7.74 15 0.52 1.50 +HamiltLCAO updateSk 16.68 57456 0.00 3.23 +Charge_Mixing get_drho 0.00 15 0.00 0.00 +Charge mix_rho 0.00 14 0.00 0.00 +Charge Pulay_mixing 0.00 14 0.00 0.00 +SpinConstrain cal_mw_from_lambda 488.15 424 1.15 94.65 +ModuleIO write_istate_info 0.02 1 0.02 0.00 +------------------------------------------------------------------------------------ + + NAME---------------|MEMORY(MB)-------- + total 459.7 + Gint::DMRGint 88.75 + pvpR_reduced 88.37 + LOC::DM_R 88.37 + Gint::hRGint 44.38 +TwoCenterTable: Kinetic 25.85 +TwoCenterTable: Overlap 25.85 +TwoCenterTable: Nonlocal 17.78 + meshball_pos 11.71 + GT::index2ucell 9.735 + GT::index2normal 8.676 + PW_B_K::gcar 7.836 + DensityMatrix::DMR 6.662 + DensityMatrix::DMK 5.606 + SLTK::Epd_atom_info 4.513 + Grid::AtomLink 4.245 + HamiltLCAO::hR 3.331 + HamiltLCAO::sR 2.989 + PW_B_K::gk2 2.612 + RealGauntTable 1.889 + FFT::grid 1.819 + Pot::veff_smooth 1.281 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Nov 17 17:00:26 2023 + Finish Time : Fri Nov 17 17:09:02 2023 + Total Time : 0 h 8 mins 36 secs diff --git a/examples/spin_polarized/AFM_deltaspin_constrain_value/reference/scf.output.ref b/examples/spin_polarized/AFM_deltaspin_constrain_value/reference/scf.output.ref new file mode 100644 index 0000000000..2084446db0 --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin_constrain_value/reference/scf.output.ref @@ -0,0 +1,636 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Fri Nov 17 17:00:26 2023 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 12 * 12 * 12 + DONE(0.0802556 SEC) : SETUP UNITCELL + DONE(0.0938943 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS NBASE + 2 126 16 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe 4s2p2d1f-9au 27 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.0991516 SEC) : INIT PLANEWAVE + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.386244 SEC) : INIT SCF + ITER TMAG AMAG ETOT(eV) EDIFF(eV) DRHO TIME(s) + GE1 -3.46e-14 5.78e+00 -6.438017e+03 0.000000e+00 1.095e-01 2.117e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 0.0000000000e+00 +ATOM 2 0.0000000000e+00 +initial spin: +ATOM 1 3.2529244380e+00 +ATOM 2 -3.2529244380e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 1 -- 1 RMS = 1.9529244380e+00 +Step (Outer -- Inner) = 1 -- 2 RMS = 2.3318395848e+00 +alpha after restrict = -1.2090525170e+00 +boundary after = 3.0000000000e+00 +Step (Outer -- Inner) = 1 -- 3 RMS = 1.2147496623e+00 +Step (Outer -- Inner) = 1 -- 4 RMS = 6.6558414982e-01 +Step (Outer -- Inner) = 1 -- 5 RMS = 1.8501136029e-01 +Step (Outer -- Inner) = 1 -- 6 RMS = 4.5986515729e-02 +Step (Outer -- Inner) = 1 -- 7 RMS = 2.0808169448e-02 +Step (Outer -- Inner) = 1 -- 8 RMS = 5.5031933601e-03 +Step (Outer -- Inner) = 1 -- 9 RMS = 2.3711280848e-03 +Step (Outer -- Inner) = 1 -- 10 RMS = 1.1524345031e-03 +Step (Outer -- Inner) = 1 -- 11 RMS = 3.7667068279e-04 +Step (Outer -- Inner) = 1 -- 12 RMS = 2.0398709883e-04 +Step (Outer -- Inner) = 1 -- 13 RMS = 1.0608022231e-04 +Step (Outer -- Inner) = 1 -- 14 RMS = 4.1585454344e-05 +Step (Outer -- Inner) = 1 -- 15 RMS = 2.5114736173e-05 +Step (Outer -- Inner) = 1 -- 16 RMS = 1.4840617362e-05 +Step (Outer -- Inner) = 1 -- 17 RMS = 6.5327948616e-06 +Step (Outer -- Inner) = 1 -- 18 RMS = 4.0609947079e-06 +Step (Outer -- Inner) = 1 -- 19 RMS = 2.7657442388e-06 +Step (Outer -- Inner) = 1 -- 20 RMS = 1.4172866322e-06 +Step (Outer -- Inner) = 1 -- 21 RMS = 8.3291550940e-07 +Step (Outer -- Inner) = 1 -- 22 RMS = 6.1773039205e-07 +Step (Outer -- Inner) = 1 -- 23 RMS = 4.0592067747e-07 +Step (Outer -- Inner) = 1 -- 24 RMS = 2.2327755814e-07 +Step (Outer -- Inner) = 1 -- 25 RMS = 1.5786200421e-07 +Step (Outer -- Inner) = 1 -- 26 RMS = 1.2310497647e-07 +Step (Outer -- Inner) = 1 -- 27 RMS = 8.2582775002e-08 +Step (Outer -- Inner) = 1 -- 28 RMS = 5.0141219365e-08 +Step (Outer -- Inner) = 1 -- 29 RMS = 3.7985528563e-08 +Step (Outer -- Inner) = 1 -- 30 RMS = 3.0928751215e-08 +Step (Outer -- Inner) = 1 -- 31 RMS = 2.2535395624e-08 +Step (Outer -- Inner) = 1 -- 32 RMS = 1.4518923456e-08 +Step (Outer -- Inner) = 1 -- 33 RMS = 1.1016317488e-08 +Step (Outer -- Inner) = 1 -- 34 RMS = 9.2925242932e-09 +Step (Outer -- Inner) = 1 -- 35 RMS = 7.5368619254e-09 +Step (Outer -- Inner) = 1 -- 36 RMS = 5.3215950442e-09 +Step (Outer -- Inner) = 1 -- 37 RMS = 3.8530750238e-09 +Step (Outer -- Inner) = 1 -- 38 RMS = 3.2195000140e-09 +Step (Outer -- Inner) = 1 -- 39 RMS = 2.7952530368e-09 +Step (Outer -- Inner) = 1 -- 40 RMS = 2.3023680404e-09 +Step (Outer -- Inner) = 1 -- 41 RMS = 1.6937504685e-09 +Step (Outer -- Inner) = 1 -- 42 RMS = 1.2957553734e-09 +Step (Outer -- Inner) = 1 -- 43 RMS = 1.1186702688e-09 +Step (Outer -- Inner) = 1 -- 44 RMS = 1.0063188055e-09 +Step (Outer -- Inner) = 1 -- 45 RMS = 8.7330707638e-10 +Step (Outer -- Inner) = 1 -- 46 RMS = 6.9292542242e-10 +Step (Outer -- Inner) = 1 -- 47 RMS = 5.4415775111e-10 +Step (Outer -- Inner) = 1 -- 48 RMS = 4.5749766718e-10 +Step (Outer -- Inner) = 1 -- 49 RMS = 4.1049357117e-10 +Step (Outer -- Inner) = 1 -- 50 RMS = 3.7137875248e-10 +Step (Outer -- Inner) = 1 -- 51 RMS = 3.1798073474e-10 +Step (Outer -- Inner) = 1 -- 52 RMS = 2.6118122064e-10 +Step (Outer -- Inner) = 1 -- 53 RMS = 1.9808349125e-10 +Step (Outer -- Inner) = 1 -- 54 RMS = 1.7691825559e-10 +Step (Outer -- Inner) = 1 -- 55 RMS = 1.6422047645e-10 +Step (Outer -- Inner) = 1 -- 56 RMS = 1.4523855791e-10 +Step (Outer -- Inner) = 1 -- 57 RMS = 1.3448187527e-10 +Step (Outer -- Inner) = 1 -- 58 RMS = 1.1407788556e-10 +Step (Outer -- Inner) = 1 -- 59 RMS = 9.8259467880e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.2999999999e+00 +ATOM 2 -1.3000000001e+00 +Inner optimization for lambda ends. +=============================================================================== + GE2 -2.15e-01 2.65e+00 -6.435135e+03 2.881397e+00 1.962e-01 1.350e+02 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.0997383171e-01 +ATOM 2 1.2398175109e-01 +initial spin: +ATOM 1 1.2999999999e+00 +ATOM 2 -1.3000000001e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 2 -- 1 RMS = 1.1407788556e-10 +Step (Outer -- Inner) = 2 -- 2 RMS = 3.3037612120e-01 +Step (Outer -- Inner) = 2 -- 3 RMS = 5.4098182544e-02 +Step (Outer -- Inner) = 2 -- 4 RMS = 4.0522750178e-03 +Step (Outer -- Inner) = 2 -- 5 RMS = 1.9847497890e-04 +Step (Outer -- Inner) = 2 -- 6 RMS = 3.2349446493e-05 +Step (Outer -- Inner) = 2 -- 7 RMS = 3.5240902903e-06 +Step (Outer -- Inner) = 2 -- 8 RMS = 6.9621646410e-07 +Step (Outer -- Inner) = 2 -- 9 RMS = 2.1915654755e-07 +Step (Outer -- Inner) = 2 -- 10 RMS = 3.7348715743e-08 +Step (Outer -- Inner) = 2 -- 11 RMS = 1.5937646085e-08 +Step (Outer -- Inner) = 2 -- 12 RMS = 4.0587599047e-09 +Step (Outer -- Inner) = 2 -- 13 RMS = 1.5199798456e-09 +Step (Outer -- Inner) = 2 -- 14 RMS = 7.8198139836e-10 +Step (Outer -- Inner) = 2 -- 15 RMS = 2.2886806151e-10 +Step (Outer -- Inner) = 2 -- 16 RMS = 1.1324061509e-10 +Step (Outer -- Inner) = 2 -- 17 RMS = 7.0780389363e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000001e+00 +Inner optimization for lambda ends. +=============================================================================== + GE3 -2.47e-01 2.69e+00 -6.440268e+03 -5.132588e+00 2.201e-01 3.866e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.2075304217e-01 +ATOM 2 1.4128540301e-01 +initial spin: +ATOM 1 1.3000000001e+00 +ATOM 2 -1.3000000001e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 3 -- 1 RMS = 1.1324061509e-10 +Step (Outer -- Inner) = 3 -- 2 RMS = 1.5240149058e+00 +Step (Outer -- Inner) = 3 -- 3 RMS = 2.5871862183e-01 +Step (Outer -- Inner) = 3 -- 4 RMS = 4.8672960883e-02 +Step (Outer -- Inner) = 3 -- 5 RMS = 4.9117460429e-04 +Step (Outer -- Inner) = 3 -- 6 RMS = 1.5484949013e-04 +Step (Outer -- Inner) = 3 -- 7 RMS = 1.1335122415e-05 +Step (Outer -- Inner) = 3 -- 8 RMS = 4.1072035869e-06 +Step (Outer -- Inner) = 3 -- 9 RMS = 1.5005341800e-06 +Step (Outer -- Inner) = 3 -- 10 RMS = 3.9322993939e-07 +Step (Outer -- Inner) = 3 -- 11 RMS = 2.3281404264e-07 +Step (Outer -- Inner) = 3 -- 12 RMS = 8.8918898898e-08 +Step (Outer -- Inner) = 3 -- 13 RMS = 3.6724837729e-08 +Step (Outer -- Inner) = 3 -- 14 RMS = 2.5749177860e-08 +Step (Outer -- Inner) = 3 -- 15 RMS = 1.3318318832e-08 +Step (Outer -- Inner) = 3 -- 16 RMS = 5.9784391271e-09 +Step (Outer -- Inner) = 3 -- 17 RMS = 4.4535943723e-09 +Step (Outer -- Inner) = 3 -- 18 RMS = 3.2041021544e-09 +Step (Outer -- Inner) = 3 -- 19 RMS = 1.5608710315e-09 +Step (Outer -- Inner) = 3 -- 20 RMS = 1.0209800518e-09 +Step (Outer -- Inner) = 3 -- 21 RMS = 8.5443767717e-10 +Step (Outer -- Inner) = 3 -- 22 RMS = 6.4652440357e-10 +Step (Outer -- Inner) = 3 -- 23 RMS = 3.7627422850e-10 +Step (Outer -- Inner) = 3 -- 24 RMS = 2.6505870843e-10 +Step (Outer -- Inner) = 3 -- 25 RMS = 2.2876733065e-10 +Step (Outer -- Inner) = 3 -- 26 RMS = 2.0125388747e-10 +Step (Outer -- Inner) = 3 -- 27 RMS = 1.4349300765e-10 +Step (Outer -- Inner) = 3 -- 28 RMS = 9.6884655605e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000001e+00 +ATOM 2 -1.3000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE4 -2.45e-01 2.56e+00 -6.440747e+03 -4.787432e-01 1.148e-01 6.391e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -5.3483940464e-02 +ATOM 2 7.4932001916e-02 +initial spin: +ATOM 1 1.3000000001e+00 +ATOM 2 -1.2999999998e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 4 -- 1 RMS = 1.4349300765e-10 +Step (Outer -- Inner) = 4 -- 2 RMS = 1.5683461946e+00 +Step (Outer -- Inner) = 4 -- 3 RMS = 6.7182717532e-02 +Step (Outer -- Inner) = 4 -- 4 RMS = 1.0246106648e-02 +Step (Outer -- Inner) = 4 -- 5 RMS = 6.5728811355e-04 +Step (Outer -- Inner) = 4 -- 6 RMS = 1.1659409605e-04 +Step (Outer -- Inner) = 4 -- 7 RMS = 2.4170854810e-05 +Step (Outer -- Inner) = 4 -- 8 RMS = 3.9076369946e-06 +Step (Outer -- Inner) = 4 -- 9 RMS = 1.3072166455e-06 +Step (Outer -- Inner) = 4 -- 10 RMS = 1.9795547626e-07 +Step (Outer -- Inner) = 4 -- 11 RMS = 7.1851004653e-08 +Step (Outer -- Inner) = 4 -- 12 RMS = 1.9384494657e-08 +Step (Outer -- Inner) = 4 -- 13 RMS = 5.8171842182e-09 +Step (Outer -- Inner) = 4 -- 14 RMS = 2.6750685580e-09 +Step (Outer -- Inner) = 4 -- 15 RMS = 6.9907929482e-10 +Step (Outer -- Inner) = 4 -- 16 RMS = 3.0567826992e-10 +Step (Outer -- Inner) = 4 -- 17 RMS = 1.3813418120e-10 +Step (Outer -- Inner) = 4 -- 18 RMS = 4.1336691767e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.2999999999e+00 +ATOM 2 -1.3000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE5 -6.23e-02 2.43e+00 -6.440606e+03 1.410456e-01 2.548e-02 4.101e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.0630738897e-02 +ATOM 2 4.3830124001e-03 +initial spin: +ATOM 1 1.2999999999e+00 +ATOM 2 -1.3000000002e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 5 -- 1 RMS = 1.3813418120e-10 +Step (Outer -- Inner) = 5 -- 2 RMS = 1.9841152574e-01 +Step (Outer -- Inner) = 5 -- 3 RMS = 1.7057687445e-02 +Step (Outer -- Inner) = 5 -- 4 RMS = 6.9118350647e-04 +Step (Outer -- Inner) = 5 -- 5 RMS = 9.0712636073e-05 +Step (Outer -- Inner) = 5 -- 6 RMS = 9.9669059283e-07 +Step (Outer -- Inner) = 5 -- 7 RMS = 1.8663834646e-07 +Step (Outer -- Inner) = 5 -- 8 RMS = 5.2181919075e-09 +Step (Outer -- Inner) = 5 -- 9 RMS = 1.2118899112e-09 +Step (Outer -- Inner) = 5 -- 10 RMS = 1.4506904294e-10 +Step (Outer -- Inner) = 5 -- 11 RMS = 4.5243720409e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000000e+00 +ATOM 2 -1.2999999999e+00 +Inner optimization for lambda ends. +=============================================================================== + GE6 -1.17e-02 2.40e+00 -6.440638e+03 -3.264664e-02 1.311e-02 2.476e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -2.8790798318e-03 +ATOM 2 -4.5036909869e-03 +initial spin: +ATOM 1 1.2999999998e+00 +ATOM 2 -1.3000000000e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 6 -- 1 RMS = 1.4506904294e-10 +Step (Outer -- Inner) = 6 -- 2 RMS = 4.5975755781e-02 +Step (Outer -- Inner) = 6 -- 3 RMS = 9.3615721702e-03 +Step (Outer -- Inner) = 6 -- 4 RMS = 6.9234984896e-04 +Step (Outer -- Inner) = 6 -- 5 RMS = 1.5866431042e-04 +Step (Outer -- Inner) = 6 -- 6 RMS = 3.4052792487e-05 +Step (Outer -- Inner) = 6 -- 7 RMS = 7.1114757265e-06 +Step (Outer -- Inner) = 6 -- 8 RMS = 2.5940223666e-06 +Step (Outer -- Inner) = 6 -- 9 RMS = 4.9018470191e-07 +Step (Outer -- Inner) = 6 -- 10 RMS = 1.9326578648e-07 +Step (Outer -- Inner) = 6 -- 11 RMS = 6.1835695466e-08 +Step (Outer -- Inner) = 6 -- 12 RMS = 1.9532073339e-08 +Step (Outer -- Inner) = 6 -- 13 RMS = 9.7079823932e-09 +Step (Outer -- Inner) = 6 -- 14 RMS = 3.0307795487e-09 +Step (Outer -- Inner) = 6 -- 15 RMS = 1.3353269954e-09 +Step (Outer -- Inner) = 6 -- 16 RMS = 7.0688201499e-10 +Step (Outer -- Inner) = 6 -- 17 RMS = 2.4989346359e-10 +Step (Outer -- Inner) = 6 -- 18 RMS = 1.2314842332e-10 +Step (Outer -- Inner) = 6 -- 19 RMS = 6.9509771119e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000000e+00 +ATOM 2 -1.2999999999e+00 +Inner optimization for lambda ends. +=============================================================================== + GE7 -1.20e-02 2.40e+00 -6.440649e+03 -1.039733e-02 1.039e-02 4.332e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -5.5307248300e-04 +ATOM 2 -5.3615702177e-03 +initial spin: +ATOM 1 1.2999999999e+00 +ATOM 2 -1.2999999998e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 7 -- 1 RMS = 1.2314842332e-10 +Step (Outer -- Inner) = 7 -- 2 RMS = 4.0242598023e-02 +Step (Outer -- Inner) = 7 -- 3 RMS = 5.2818068956e-03 +Step (Outer -- Inner) = 7 -- 4 RMS = 2.5341537875e-04 +Step (Outer -- Inner) = 7 -- 5 RMS = 1.9529464242e-05 +Step (Outer -- Inner) = 7 -- 6 RMS = 1.9822155446e-06 +Step (Outer -- Inner) = 7 -- 7 RMS = 7.2699338038e-08 +Step (Outer -- Inner) = 7 -- 8 RMS = 1.1586584516e-08 +Step (Outer -- Inner) = 7 -- 9 RMS = 4.9148816463e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.2999999999e+00 +ATOM 2 -1.3000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE8 4.37e-03 2.39e+00 -6.440650e+03 -1.169832e-03 7.006e-03 2.023e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -2.4789382657e-04 +ATOM 2 -3.3750648241e-03 +initial spin: +ATOM 1 1.2999999963e+00 +ATOM 2 -1.3000000160e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 8 -- 1 RMS = 1.1586584516e-08 +Step (Outer -- Inner) = 8 -- 2 RMS = 5.9557468632e-02 +Step (Outer -- Inner) = 8 -- 3 RMS = 1.4095426705e-03 +Step (Outer -- Inner) = 8 -- 4 RMS = 1.1476818694e-04 +Step (Outer -- Inner) = 8 -- 5 RMS = 1.6244949036e-06 +Step (Outer -- Inner) = 8 -- 6 RMS = 2.6615624291e-07 +Step (Outer -- Inner) = 8 -- 7 RMS = 9.9715225575e-09 +Step (Outer -- Inner) = 8 -- 8 RMS = 2.3511095295e-09 +Step (Outer -- Inner) = 8 -- 9 RMS = 1.8726307889e-10 +Step (Outer -- Inner) = 8 -- 10 RMS = 4.6717401188e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000000e+00 +ATOM 2 -1.2999999999e+00 +Inner optimization for lambda ends. +=============================================================================== + GE9 2.88e-03 2.40e+00 -6.440658e+03 -8.434723e-03 1.643e-03 2.252e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.3599489050e-03 +ATOM 2 -1.3307868628e-03 +initial spin: +ATOM 1 1.2999999997e+00 +ATOM 2 -1.3000000000e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 9 -- 1 RMS = 1.8726307889e-10 +Step (Outer -- Inner) = 9 -- 2 RMS = 1.2955039981e-03 +Step (Outer -- Inner) = 9 -- 3 RMS = 1.7229429688e-04 +Step (Outer -- Inner) = 9 -- 4 RMS = 2.1595791904e-05 +Step (Outer -- Inner) = 9 -- 5 RMS = 3.2607491279e-06 +Step (Outer -- Inner) = 9 -- 6 RMS = 8.6642569087e-07 +Step (Outer -- Inner) = 9 -- 7 RMS = 1.2041050540e-07 +Step (Outer -- Inner) = 9 -- 8 RMS = 4.1920140561e-08 +Step (Outer -- Inner) = 9 -- 9 RMS = 7.9243371209e-09 +Step (Outer -- Inner) = 9 -- 10 RMS = 2.6569636789e-09 +Step (Outer -- Inner) = 9 -- 11 RMS = 9.9575402430e-10 +Step (Outer -- Inner) = 9 -- 12 RMS = 2.6581857069e-10 +Step (Outer -- Inner) = 9 -- 13 RMS = 1.1841078079e-10 +Step (Outer -- Inner) = 9 -- 14 RMS = 3.5126592505e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE10 3.23e-03 2.40e+00 -6.440658e+03 1.504755e-04 9.441e-04 3.179e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.4189967239e-03 +ATOM 2 -1.3218026068e-03 +initial spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.2999999998e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 10 -- 1 RMS = 1.1841078079e-10 +Step (Outer -- Inner) = 10 -- 2 RMS = 3.1090813092e-03 +Step (Outer -- Inner) = 10 -- 3 RMS = 1.6262257642e-04 +Step (Outer -- Inner) = 10 -- 4 RMS = 1.0104234311e-05 +Step (Outer -- Inner) = 10 -- 5 RMS = 9.2479255123e-08 +Step (Outer -- Inner) = 10 -- 6 RMS = 1.2688593031e-08 +Step (Outer -- Inner) = 10 -- 7 RMS = 2.2196836140e-10 +Step (Outer -- Inner) = 10 -- 8 RMS = 4.9763064173e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000000e+00 +ATOM 2 -1.2999999999e+00 +Inner optimization for lambda ends. +=============================================================================== + GE11 3.78e-03 2.40e+00 -6.440658e+03 -1.878935e-04 5.316e-04 1.794e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.4887971523e-03 +ATOM 2 -1.2019543759e-03 +initial spin: +ATOM 1 1.2999999997e+00 +ATOM 2 -1.2999999999e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 11 -- 1 RMS = 2.2196836140e-10 +Step (Outer -- Inner) = 11 -- 2 RMS = 3.3988680722e-03 +Step (Outer -- Inner) = 11 -- 3 RMS = 7.9992660149e-05 +Step (Outer -- Inner) = 11 -- 4 RMS = 7.3306189277e-06 +Step (Outer -- Inner) = 11 -- 5 RMS = 4.0266742402e-07 +Step (Outer -- Inner) = 11 -- 6 RMS = 7.6560864280e-08 +Step (Outer -- Inner) = 11 -- 7 RMS = 5.1772912644e-09 +Step (Outer -- Inner) = 11 -- 8 RMS = 1.3790915604e-09 +Step (Outer -- Inner) = 11 -- 9 RMS = 1.5078692056e-10 +Step (Outer -- Inner) = 11 -- 10 RMS = 3.4640849934e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE12 3.48e-03 2.40e+00 -6.440659e+03 -8.067451e-05 2.116e-04 2.253e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.3741410571e-03 +ATOM 2 -1.2931599557e-03 +initial spin: +ATOM 1 1.2999999998e+00 +ATOM 2 -1.3000000001e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 12 -- 1 RMS = 1.5078692056e-10 +Step (Outer -- Inner) = 12 -- 2 RMS = 1.7965115155e-04 +Step (Outer -- Inner) = 12 -- 3 RMS = 3.3759208782e-06 +Step (Outer -- Inner) = 12 -- 4 RMS = 2.4976788372e-07 +Step (Outer -- Inner) = 12 -- 5 RMS = 4.7203904938e-09 +Step (Outer -- Inner) = 12 -- 6 RMS = 8.1794174838e-10 +Step (Outer -- Inner) = 12 -- 7 RMS = 5.3917698158e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000000e+00 +ATOM 2 -1.2999999999e+00 +Inner optimization for lambda ends. +=============================================================================== + GE13 3.50e-03 2.40e+00 -6.440659e+03 1.033863e-05 1.841e-04 1.559e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.3691302312e-03 +ATOM 2 -1.2991730430e-03 +initial spin: +ATOM 1 1.2999999998e+00 +ATOM 2 -1.3000000011e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 13 -- 1 RMS = 8.1794174838e-10 +Step (Outer -- Inner) = 13 -- 2 RMS = 1.1161633456e-03 +Step (Outer -- Inner) = 13 -- 3 RMS = 7.5157031098e-06 +Step (Outer -- Inner) = 13 -- 4 RMS = 5.9166408684e-07 +Step (Outer -- Inner) = 13 -- 5 RMS = 1.7283268139e-08 +Step (Outer -- Inner) = 13 -- 6 RMS = 2.8935228390e-09 +Step (Outer -- Inner) = 13 -- 7 RMS = 1.3205073042e-10 +Step (Outer -- Inner) = 13 -- 8 RMS = 3.5958378807e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000000e+00 +ATOM 2 -1.2999999999e+00 +Inner optimization for lambda ends. +=============================================================================== + GE14 3.60e-03 2.40e+00 -6.440659e+03 2.595132e-06 1.546e-05 1.790e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.3359755653e-03 +ATOM 2 -1.3344016595e-03 +initial spin: +ATOM 1 1.2999999998e+00 +ATOM 2 -1.2999999999e+00 +target spin: +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Step (Outer -- Inner) = 14 -- 1 RMS = 1.3205073042e-10 +Step (Outer -- Inner) = 14 -- 2 RMS = 1.6385399951e-04 +Step (Outer -- Inner) = 14 -- 3 RMS = 6.3994844488e-06 +Step (Outer -- Inner) = 14 -- 4 RMS = 4.2281786599e-07 +Step (Outer -- Inner) = 14 -- 5 RMS = 9.4562315380e-10 +Step (Outer -- Inner) = 14 -- 6 RMS = 3.3593495977e-10 +Step (Outer -- Inner) = 14 -- 7 RMS = 1.4470464758e-10 +Step (Outer -- Inner) = 14 -- 8 RMS = 3.9659617518e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.3000000000e+00 +ATOM 2 -1.3000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE15 3.60e-03 2.40e+00 -6.440659e+03 -5.484750e-06 6.411e-06 1.791e+01 +Total Magnetism on atom: 0 (1.3000000000485594e+00) +Total Magnetism on atom: 1 (-1.3000000001987986e+00) +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 515.75 9 57.31 100.00 +Driver reading 0.04 1 0.04 0.01 +Input Init 0.03 1 0.03 0.01 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 515.71 1 515.71 99.99 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.00 1 0.00 0.00 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.00 1 0.00 0.00 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.11 1 0.11 0.02 +LCAO_Orbitals Read_Orbitals 0.11 1 0.11 0.02 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.00 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.00 +Sphbes Spherical_Bessel 0.03 6030 0.00 0.01 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 515.40 1 515.40 99.93 +ESolver_KS_LCAO Run 515.40 1 515.40 99.93 +ESolver_KS_LCAO beforescf 0.06 1 0.06 0.01 +ESolver_KS_LCAO beforesolver 0.05 1 0.05 0.01 +ESolver_KS_LCAO set_matrix_grid 0.02 1 0.02 0.00 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.02 1 0.02 0.00 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Record_adj for_2d 0.00 1 0.00 0.00 +Grid_Driver Find_atom 0.04 1776 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.00 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.00 +PW_Basis_Sup recip2real 0.02 147 0.00 0.00 +PW_Basis_Sup gathers_scatterp 0.01 147 0.00 0.00 +Potential init_pot 0.01 1 0.01 0.00 +Potential update_from_charge 0.09 16 0.01 0.02 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.09 16 0.01 0.02 +H_Hartree_pw v_hartree 0.01 16 0.00 0.00 +PW_Basis_Sup real2recip 0.02 160 0.00 0.00 +PW_Basis_Sup gatherp_scatters 0.01 160 0.00 0.00 +PotXC cal_v_eff 0.08 16 0.01 0.02 +XC_Functional v_xc 0.08 16 0.01 0.02 +Potential interpolate_vrs 0.00 16 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 490.63 439 1.12 95.13 +HamiltLCAO updateHk 354.31 55314 0.01 68.70 +OperatorLCAO init 317.00 221256 0.00 61.46 +Veff contributeHR 316.38 878 0.36 61.34 +Gint_interface cal_gint 309.69 893 0.35 60.05 +Gint_interface cal_gint_vlocal 301.95 878 0.34 58.55 +Gint_Tools cal_psir_ylm 28.29 128592 0.00 5.48 +Gint_k transfer_pvpR 14.43 878 0.02 2.80 +OverlapNew calculate_SR 0.09 1 0.09 0.02 +OverlapNew contributeHk 16.70 55314 0.00 3.24 +EkineticNew contributeHR 0.09 878 0.00 0.02 +EkineticNew calculate_HR 0.09 1 0.09 0.02 +NonlocalNew contributeHR 0.24 878 0.00 0.05 +NonlocalNew calculate_HR 0.07 1 0.07 0.01 +OperatorScLambda contributeHk 1.77 55314 0.00 0.34 +SpinConstrain cal_h_lambda 1.67 55314 0.00 0.32 +OperatorLCAO contributeHk 18.55 55314 0.00 3.60 +HSolverLCAO hamiltSolvePsiK 122.91 55314 0.00 23.83 +DiagoElpa elpa_solve 106.57 55314 0.00 20.66 +ElecStateLCAO psiToRho 8.78 15 0.59 1.70 +elecstate cal_dm 2.27 439 0.01 0.44 +psiMulPsiMpi pdgemm 2.17 55314 0.00 0.42 +DensityMatrix cal_DMR 0.43 15 0.03 0.08 + Local_Orbital_wfc wfc_2d_to_grid 4.60 55440 0.00 0.89 +Gint transfer_DMR 0.25 15 0.02 0.05 +Gint_interface cal_gint_rho 7.74 15 0.52 1.50 +HamiltLCAO updateSk 16.68 57456 0.00 3.23 +Charge_Mixing get_drho 0.00 15 0.00 0.00 +Charge mix_rho 0.00 14 0.00 0.00 +Charge Pulay_mixing 0.00 14 0.00 0.00 +SpinConstrain cal_mw_from_lambda 488.15 424 1.15 94.65 +ModuleIO write_istate_info 0.02 1 0.02 0.00 +------------------------------------------------------------------------------------ + + ---------------------------------------------------------- + + START Time : Fri Nov 17 17:00:26 2023 + FINISH Time : Fri Nov 17 17:09:02 2023 + TOTAL Time : 516 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/spin_polarized/AFM_deltaspin_constrain_value/run.sh b/examples/spin_polarized/AFM_deltaspin_constrain_value/run.sh new file mode 100644 index 0000000000..5a57ee041d --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin_constrain_value/run.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV) +ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV) +ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV) + +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/mulliken.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job is failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/spin_polarized/AFM_deltaspin_constrain_value/sc.json b/examples/spin_polarized/AFM_deltaspin_constrain_value/sc.json new file mode 100644 index 0000000000..faa8747dd3 --- /dev/null +++ b/examples/spin_polarized/AFM_deltaspin_constrain_value/sc.json @@ -0,0 +1,21 @@ +[ + { + "element": "Fe", + "itype": 0, + "ScDecayGrad": 0.9, + "ScAtomData": [ + { + "index": 0, + "lambda": 0, + "target_mag": 1.3, + "constrain": 1 + }, + { + "index": 1, + "lambda": 0, + "target_mag": -1.3, + "constrain": 1 + } + ] + } +] diff --git a/examples/spin_polarized/FM/INPUT b/examples/spin_polarized/FM/INPUT new file mode 100644 index 0000000000..6e2b6e5ae9 --- /dev/null +++ b/examples/spin_polarized/FM/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +suffix ABACUS +calculation scf +ecutwfc 100 +scf_thr 1.0e-5 +scf_nmax 200 +out_chg 0 +smearing_method gaussian +smearing_sigma 0.07 +mixing_type pulay +mixing_ndim 10 +mixing_beta 0.1 +ks_solver genelpa +basis_type lcao +symmetry 0 +nspin 2 +out_mul true diff --git a/examples/spin_polarized/FM/KPT b/examples/spin_polarized/FM/KPT new file mode 100644 index 0000000000..abc57daebe --- /dev/null +++ b/examples/spin_polarized/FM/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +5 5 5 0 0 0 diff --git a/examples/spin_polarized/FM/STRU b/examples/spin_polarized/FM/STRU new file mode 100644 index 0000000000..3ae618f1a2 --- /dev/null +++ b/examples/spin_polarized/FM/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Fe 55.845 Fe_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Fe_gga_9au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS + 2.8328152400000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 2.8328152400000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 2.8328152400000000 +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 +0.0 0.0 0.0 mag 5 +0.5 0.5 0.5 mag 5 diff --git a/examples/spin_polarized/FM/reference/mulliken.txt.ref b/examples/spin_polarized/FM/reference/mulliken.txt.ref new file mode 100644 index 0000000000..28b36149c4 --- /dev/null +++ b/examples/spin_polarized/FM/reference/mulliken.txt.ref @@ -0,0 +1,96 @@ +STEP: 0 +CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM + Total charge of spin 1: 17.19 + Total charge of spin 2: 12.75 + Total charge: 29.94 +Decomposed Mulliken populations +0 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2426 0.2642 0.5068 -0.02166 + sum over m 0.2426 0.2642 0.5068 -0.02166 +s 1 0.8916 0.8962 1.788 -0.004562 + sum over m 0.8916 0.8962 1.788 -0.004562 +s 2 0.01329 0.02935 0.04264 -0.01606 + sum over m 0.01329 0.02935 0.04264 -0.01606 +s 3 -0.0004633 0.0002127 -0.0002505 -0.000676 + sum over m -0.0004633 0.0002127 -0.0002505 -0.000676 + sum over m+zeta 1.147 1.19 2.337 -0.04296 +pz 0 1.001 1.003 2.005 -0.0018 +px 0 1.001 1.003 2.005 -0.0018 +py 0 1.001 1.003 2.005 -0.0018 + sum over m 3.004 3.01 6.014 -0.005399 +pz 1 0.01336 0.01658 0.02994 -0.003217 +px 1 0.01336 0.01658 0.02994 -0.003217 +py 1 0.01336 0.01658 0.02994 -0.003217 + sum over m 0.04009 0.04974 0.08983 -0.009652 + sum over m+zeta 3.045 3.06 6.104 -0.01505 +dz^2 0 0.9355 0.306 1.241 0.6295 +dxz 0 0.848 0.5032 1.351 0.3448 +dyz 0 0.848 0.5032 1.351 0.3448 +dx^2-y^2 0 0.9355 0.306 1.241 0.6295 +dxy 0 0.848 0.5032 1.351 0.3448 + sum over m 4.415 2.122 6.536 2.293 +dz^2 1 -0.003129 0.0009065 -0.002223 -0.004035 +dxz 1 -0.001154 0.0007406 -0.0004136 -0.001895 +dyz 1 -0.001154 0.0007406 -0.0004136 -0.001895 +dx^2-y^2 1 -0.003129 0.0009065 -0.002223 -0.004035 +dxy 1 -0.001154 0.0007406 -0.0004136 -0.001895 + sum over m -0.009721 0.004035 -0.005686 -0.01376 + sum over m+zeta 4.405 2.126 6.531 2.28 +fz^3 0 -0.0002126 -7.665e-06 -0.0002202 -0.0002049 +fxz^2 0 -5.055e-05 -0.000135 -0.0001855 8.441e-05 +fyz^2 0 -5.055e-05 -0.000135 -0.0001855 8.441e-05 +fzx^2-zy^2 0 4.666e-05 -0.0002113 -0.0001647 0.000258 +fxyz 0 0.0002042 0.0002081 0.0004123 -3.952e-06 +fx^3-3*xy^2 0 -0.0001154 -8.405e-05 -0.0001994 -3.132e-05 +f3yx^2-y^3 0 -0.0001154 -8.405e-05 -0.0001994 -3.132e-05 + sum over m -0.0002936 -0.0004489 -0.0007425 0.0001553 + sum over m+zeta -0.0002936 -0.0004489 -0.0007425 0.0001553 +Total Charge on atom: Fe 14.97 +Total Magnetism on atom: Fe 2.222 + + +1 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2426 0.2642 0.5068 -0.02166 + sum over m 0.2426 0.2642 0.5068 -0.02166 +s 1 0.8916 0.8962 1.788 -0.004562 + sum over m 0.8916 0.8962 1.788 -0.004562 +s 2 0.01329 0.02935 0.04264 -0.01606 + sum over m 0.01329 0.02935 0.04264 -0.01606 +s 3 -0.0004633 0.0002127 -0.0002505 -0.000676 + sum over m -0.0004633 0.0002127 -0.0002505 -0.000676 + sum over m+zeta 1.147 1.19 2.337 -0.04296 +pz 0 1.001 1.003 2.005 -0.0018 +px 0 1.001 1.003 2.005 -0.0018 +py 0 1.001 1.003 2.005 -0.0018 + sum over m 3.004 3.01 6.014 -0.005399 +pz 1 0.01336 0.01658 0.02994 -0.003217 +px 1 0.01336 0.01658 0.02994 -0.003217 +py 1 0.01336 0.01658 0.02994 -0.003217 + sum over m 0.04009 0.04974 0.08983 -0.009652 + sum over m+zeta 3.045 3.06 6.104 -0.01505 +dz^2 0 0.9355 0.306 1.241 0.6295 +dxz 0 0.848 0.5032 1.351 0.3448 +dyz 0 0.848 0.5032 1.351 0.3448 +dx^2-y^2 0 0.9355 0.306 1.241 0.6295 +dxy 0 0.848 0.5032 1.351 0.3448 + sum over m 4.415 2.122 6.536 2.293 +dz^2 1 -0.003129 0.0009065 -0.002223 -0.004035 +dxz 1 -0.001154 0.0007406 -0.0004136 -0.001895 +dyz 1 -0.001154 0.0007406 -0.0004136 -0.001895 +dx^2-y^2 1 -0.003129 0.0009065 -0.002223 -0.004035 +dxy 1 -0.001154 0.0007406 -0.0004136 -0.001895 + sum over m -0.009721 0.004035 -0.005686 -0.01376 + sum over m+zeta 4.405 2.126 6.531 2.28 +fz^3 0 -0.0002126 -7.665e-06 -0.0002202 -0.0002049 +fxz^2 0 -5.055e-05 -0.000135 -0.0001855 8.441e-05 +fyz^2 0 -5.055e-05 -0.000135 -0.0001855 8.441e-05 +fzx^2-zy^2 0 4.666e-05 -0.0002113 -0.0001647 0.000258 +fxyz 0 0.0002042 0.0002081 0.0004123 -3.952e-06 +fx^3-3*xy^2 0 -0.0001154 -8.405e-05 -0.0001994 -3.132e-05 +f3yx^2-y^3 0 -0.0001154 -8.405e-05 -0.0001994 -3.132e-05 + sum over m -0.0002936 -0.0004489 -0.0007425 0.0001553 + sum over m+zeta -0.0002936 -0.0004489 -0.0007425 0.0001553 +Total Charge on atom: Fe 14.97 +Total Magnetism on atom: Fe 2.222 + + diff --git a/examples/spin_polarized/FM/reference/running_scf.log.ref b/examples/spin_polarized/FM/reference/running_scf.log.ref new file mode 100644 index 0000000000..e72057936e --- /dev/null +++ b/examples/spin_polarized/FM/reference/running_scf.log.ref @@ -0,0 +1,5386 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Start Time is Fri Nov 17 16:54:50 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 16 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = Fe + L=0, number of zeta = 4 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 2 + magnetization of element 1 = 5 + + TOTAL ATOM NUMBER = 2 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.0000000000 0.0000000000 0.0000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 + + The readin total magnetization is 10 + + Volume (Bohr^3) = 153.409 + Volume (A^3) = 22.7329 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +2.83282 +0 +0 + +0 +2.83282 +0 + +0 +0 +2.83282 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.353006 -0 +0 + -0 +0.353006 -0 + +0 -0 +0.353006 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Fe_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 16 + lmax = 2 + number of zeta = 0 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 0 + NLOCAL = 54 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + fft grid for charge/potential = [ 36, 36, 36 ] + fft grid division = [ 3, 3, 3 ] + big fft grid for charge/potential = [ 12, 12, 12 ] + nbxx = 144 + nrxx = 3888 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 20719 + number of sticks = 917 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 56 1296 + 2 56 1296 + 3 56 1296 + 4 57 1295 + 5 57 1295 + 6 57 1295 + 7 57 1295 + 8 59 1295 + 9 59 1295 + 10 58 1294 + 11 58 1294 + 12 58 1294 + 13 58 1294 + 14 57 1295 + 15 57 1295 + 16 57 1295 + --------------- sum ------------------- + 16 917 20719 + number of |g| = 202 + max |g| = 36.1378 + min |g| = 0.124613 + + SETUP THE ELECTRONS NUMBER + electron number of element Fe = 16 + total electron number of element Fe = 32 + AUTOSET number of electrons: = 32 + DONE : SETUP UNITCELL Time : 0.0674033 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 2 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 125 + nkstot_ibz = 63 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 0.008 0 + 2 -0.2 0 0 0.016 1 + 3 -0.4 0 0 0.016 2 + 4 0 -0.2 0 0.016 5 + 5 -0.2 -0.2 0 0.016 6 + 6 -0.4 -0.2 0 0.016 7 + 7 0.4 -0.2 0 0.016 8 + 8 0.2 -0.2 0 0.016 9 + 9 0 -0.4 0 0.016 10 + 10 -0.2 -0.4 0 0.016 11 + 11 -0.4 -0.4 0 0.016 12 + 12 0.4 -0.4 0 0.016 13 + 13 0.2 -0.4 0 0.016 14 + 14 0 0 -0.2 0.016 25 + 15 -0.2 0 -0.2 0.016 26 + 16 -0.4 0 -0.2 0.016 27 + 17 0.4 0 -0.2 0.016 28 + 18 0.2 0 -0.2 0.016 29 + 19 0 -0.2 -0.2 0.016 30 + 20 -0.2 -0.2 -0.2 0.016 31 + 21 -0.4 -0.2 -0.2 0.016 32 + 22 0.4 -0.2 -0.2 0.016 33 + 23 0.2 -0.2 -0.2 0.016 34 + 24 0 -0.4 -0.2 0.016 35 + 25 -0.2 -0.4 -0.2 0.016 36 + 26 -0.4 -0.4 -0.2 0.016 37 + 27 0.4 -0.4 -0.2 0.016 38 + 28 0.2 -0.4 -0.2 0.016 39 + 29 0 0.4 -0.2 0.016 40 + 30 -0.2 0.4 -0.2 0.016 41 + 31 -0.4 0.4 -0.2 0.016 42 + 32 0.4 0.4 -0.2 0.016 43 + 33 0.2 0.4 -0.2 0.016 44 + 34 0 0.2 -0.2 0.016 45 + 35 -0.2 0.2 -0.2 0.016 46 + 36 -0.4 0.2 -0.2 0.016 47 + 37 0.4 0.2 -0.2 0.016 48 + 38 0.2 0.2 -0.2 0.016 49 + 39 0 0 -0.4 0.016 50 + 40 -0.2 0 -0.4 0.016 51 + 41 -0.4 0 -0.4 0.016 52 + 42 0.4 0 -0.4 0.016 53 + 43 0.2 0 -0.4 0.016 54 + 44 0 -0.2 -0.4 0.016 55 + 45 -0.2 -0.2 -0.4 0.016 56 + 46 -0.4 -0.2 -0.4 0.016 57 + 47 0.4 -0.2 -0.4 0.016 58 + 48 0.2 -0.2 -0.4 0.016 59 + 49 0 -0.4 -0.4 0.016 60 + 50 -0.2 -0.4 -0.4 0.016 61 + 51 -0.4 -0.4 -0.4 0.016 62 + 52 0.4 -0.4 -0.4 0.016 63 + 53 0.2 -0.4 -0.4 0.016 64 + 54 0 0.4 -0.4 0.016 65 + 55 -0.2 0.4 -0.4 0.016 66 + 56 -0.4 0.4 -0.4 0.016 67 + 57 0.4 0.4 -0.4 0.016 68 + 58 0.2 0.4 -0.4 0.016 69 + 59 0 0.2 -0.4 0.016 70 + 60 -0.2 0.2 -0.4 0.016 71 + 61 -0.4 0.2 -0.4 0.016 72 + 62 0.4 0.2 -0.4 0.016 73 + 63 0.2 0.2 -0.4 0.016 74 + nkstot now = 63 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + + k-point number in this process = 63 + minimum distributed K point number = 63 + nks(nspin=2) = 126 + nkstot(nspin=2) = 126 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.0706011 0 0 0.016 + 3 -0.141202 0 0 0.016 + 4 0 -0.0706011 0 0.016 + 5 -0.0706011 -0.0706011 0 0.016 + 6 -0.141202 -0.0706011 0 0.016 + 7 0.141202 -0.0706011 0 0.016 + 8 0.0706011 -0.0706011 0 0.016 + 9 0 -0.141202 0 0.016 + 10 -0.0706011 -0.141202 0 0.016 + 11 -0.141202 -0.141202 0 0.016 + 12 0.141202 -0.141202 0 0.016 + 13 0.0706011 -0.141202 0 0.016 + 14 0 0 -0.0706011 0.016 + 15 -0.0706011 0 -0.0706011 0.016 + 16 -0.141202 0 -0.0706011 0.016 + 17 0.141202 0 -0.0706011 0.016 + 18 0.0706011 0 -0.0706011 0.016 + 19 0 -0.0706011 -0.0706011 0.016 + 20 -0.0706011 -0.0706011 -0.0706011 0.016 + 21 -0.141202 -0.0706011 -0.0706011 0.016 + 22 0.141202 -0.0706011 -0.0706011 0.016 + 23 0.0706011 -0.0706011 -0.0706011 0.016 + 24 0 -0.141202 -0.0706011 0.016 + 25 -0.0706011 -0.141202 -0.0706011 0.016 + 26 -0.141202 -0.141202 -0.0706011 0.016 + 27 0.141202 -0.141202 -0.0706011 0.016 + 28 0.0706011 -0.141202 -0.0706011 0.016 + 29 0 0.141202 -0.0706011 0.016 + 30 -0.0706011 0.141202 -0.0706011 0.016 + 31 -0.141202 0.141202 -0.0706011 0.016 + 32 0.141202 0.141202 -0.0706011 0.016 + 33 0.0706011 0.141202 -0.0706011 0.016 + 34 0 0.0706011 -0.0706011 0.016 + 35 -0.0706011 0.0706011 -0.0706011 0.016 + 36 -0.141202 0.0706011 -0.0706011 0.016 + 37 0.141202 0.0706011 -0.0706011 0.016 + 38 0.0706011 0.0706011 -0.0706011 0.016 + 39 0 0 -0.141202 0.016 + 40 -0.0706011 0 -0.141202 0.016 + 41 -0.141202 0 -0.141202 0.016 + 42 0.141202 0 -0.141202 0.016 + 43 0.0706011 0 -0.141202 0.016 + 44 0 -0.0706011 -0.141202 0.016 + 45 -0.0706011 -0.0706011 -0.141202 0.016 + 46 -0.141202 -0.0706011 -0.141202 0.016 + 47 0.141202 -0.0706011 -0.141202 0.016 + 48 0.0706011 -0.0706011 -0.141202 0.016 + 49 0 -0.141202 -0.141202 0.016 + 50 -0.0706011 -0.141202 -0.141202 0.016 + 51 -0.141202 -0.141202 -0.141202 0.016 + 52 0.141202 -0.141202 -0.141202 0.016 + 53 0.0706011 -0.141202 -0.141202 0.016 + 54 0 0.141202 -0.141202 0.016 + 55 -0.0706011 0.141202 -0.141202 0.016 + 56 -0.141202 0.141202 -0.141202 0.016 + 57 0.141202 0.141202 -0.141202 0.016 + 58 0.0706011 0.141202 -0.141202 0.016 + 59 0 0.0706011 -0.141202 0.016 + 60 -0.0706011 0.0706011 -0.141202 0.016 + 61 -0.141202 0.0706011 -0.141202 0.016 + 62 0.141202 0.0706011 -0.141202 0.016 + 63 0.0706011 0.0706011 -0.141202 0.016 + 64 0 0 0 0.008 + 65 -0.0706011 0 0 0.016 + 66 -0.141202 0 0 0.016 + 67 0 -0.0706011 0 0.016 + 68 -0.0706011 -0.0706011 0 0.016 + 69 -0.141202 -0.0706011 0 0.016 + 70 0.141202 -0.0706011 0 0.016 + 71 0.0706011 -0.0706011 0 0.016 + 72 0 -0.141202 0 0.016 + 73 -0.0706011 -0.141202 0 0.016 + 74 -0.141202 -0.141202 0 0.016 + 75 0.141202 -0.141202 0 0.016 + 76 0.0706011 -0.141202 0 0.016 + 77 0 0 -0.0706011 0.016 + 78 -0.0706011 0 -0.0706011 0.016 + 79 -0.141202 0 -0.0706011 0.016 + 80 0.141202 0 -0.0706011 0.016 + 81 0.0706011 0 -0.0706011 0.016 + 82 0 -0.0706011 -0.0706011 0.016 + 83 -0.0706011 -0.0706011 -0.0706011 0.016 + 84 -0.141202 -0.0706011 -0.0706011 0.016 + 85 0.141202 -0.0706011 -0.0706011 0.016 + 86 0.0706011 -0.0706011 -0.0706011 0.016 + 87 0 -0.141202 -0.0706011 0.016 + 88 -0.0706011 -0.141202 -0.0706011 0.016 + 89 -0.141202 -0.141202 -0.0706011 0.016 + 90 0.141202 -0.141202 -0.0706011 0.016 + 91 0.0706011 -0.141202 -0.0706011 0.016 + 92 0 0.141202 -0.0706011 0.016 + 93 -0.0706011 0.141202 -0.0706011 0.016 + 94 -0.141202 0.141202 -0.0706011 0.016 + 95 0.141202 0.141202 -0.0706011 0.016 + 96 0.0706011 0.141202 -0.0706011 0.016 + 97 0 0.0706011 -0.0706011 0.016 + 98 -0.0706011 0.0706011 -0.0706011 0.016 + 99 -0.141202 0.0706011 -0.0706011 0.016 + 100 0.141202 0.0706011 -0.0706011 0.016 + 101 0.0706011 0.0706011 -0.0706011 0.016 + 102 0 0 -0.141202 0.016 + 103 -0.0706011 0 -0.141202 0.016 + 104 -0.141202 0 -0.141202 0.016 + 105 0.141202 0 -0.141202 0.016 + 106 0.0706011 0 -0.141202 0.016 + 107 0 -0.0706011 -0.141202 0.016 + 108 -0.0706011 -0.0706011 -0.141202 0.016 + 109 -0.141202 -0.0706011 -0.141202 0.016 + 110 0.141202 -0.0706011 -0.141202 0.016 + 111 0.0706011 -0.0706011 -0.141202 0.016 + 112 0 -0.141202 -0.141202 0.016 + 113 -0.0706011 -0.141202 -0.141202 0.016 + 114 -0.141202 -0.141202 -0.141202 0.016 + 115 0.141202 -0.141202 -0.141202 0.016 + 116 0.0706011 -0.141202 -0.141202 0.016 + 117 0 0.141202 -0.141202 0.016 + 118 -0.0706011 0.141202 -0.141202 0.016 + 119 -0.141202 0.141202 -0.141202 0.016 + 120 0.141202 0.141202 -0.141202 0.016 + 121 0.0706011 0.141202 -0.141202 0.016 + 122 0 0.0706011 -0.141202 0.016 + 123 -0.0706011 0.0706011 -0.141202 0.016 + 124 -0.141202 0.0706011 -0.141202 0.016 + 125 0.141202 0.0706011 -0.141202 0.016 + 126 0.0706011 0.0706011 -0.141202 0.016 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + 64 0 0 0 0.008 + 65 -0.2 0 0 0.016 + 66 -0.4 0 0 0.016 + 67 0 -0.2 0 0.016 + 68 -0.2 -0.2 0 0.016 + 69 -0.4 -0.2 0 0.016 + 70 0.4 -0.2 0 0.016 + 71 0.2 -0.2 0 0.016 + 72 0 -0.4 0 0.016 + 73 -0.2 -0.4 0 0.016 + 74 -0.4 -0.4 0 0.016 + 75 0.4 -0.4 0 0.016 + 76 0.2 -0.4 0 0.016 + 77 0 0 -0.2 0.016 + 78 -0.2 0 -0.2 0.016 + 79 -0.4 0 -0.2 0.016 + 80 0.4 0 -0.2 0.016 + 81 0.2 0 -0.2 0.016 + 82 0 -0.2 -0.2 0.016 + 83 -0.2 -0.2 -0.2 0.016 + 84 -0.4 -0.2 -0.2 0.016 + 85 0.4 -0.2 -0.2 0.016 + 86 0.2 -0.2 -0.2 0.016 + 87 0 -0.4 -0.2 0.016 + 88 -0.2 -0.4 -0.2 0.016 + 89 -0.4 -0.4 -0.2 0.016 + 90 0.4 -0.4 -0.2 0.016 + 91 0.2 -0.4 -0.2 0.016 + 92 0 0.4 -0.2 0.016 + 93 -0.2 0.4 -0.2 0.016 + 94 -0.4 0.4 -0.2 0.016 + 95 0.4 0.4 -0.2 0.016 + 96 0.2 0.4 -0.2 0.016 + 97 0 0.2 -0.2 0.016 + 98 -0.2 0.2 -0.2 0.016 + 99 -0.4 0.2 -0.2 0.016 + 100 0.4 0.2 -0.2 0.016 + 101 0.2 0.2 -0.2 0.016 + 102 0 0 -0.4 0.016 + 103 -0.2 0 -0.4 0.016 + 104 -0.4 0 -0.4 0.016 + 105 0.4 0 -0.4 0.016 + 106 0.2 0 -0.4 0.016 + 107 0 -0.2 -0.4 0.016 + 108 -0.2 -0.2 -0.4 0.016 + 109 -0.4 -0.2 -0.4 0.016 + 110 0.4 -0.2 -0.4 0.016 + 111 0.2 -0.2 -0.4 0.016 + 112 0 -0.4 -0.4 0.016 + 113 -0.2 -0.4 -0.4 0.016 + 114 -0.4 -0.4 -0.4 0.016 + 115 0.4 -0.4 -0.4 0.016 + 116 0.2 -0.4 -0.4 0.016 + 117 0 0.4 -0.4 0.016 + 118 -0.2 0.4 -0.4 0.016 + 119 -0.4 0.4 -0.4 0.016 + 120 0.4 0.4 -0.4 0.016 + 121 0.2 0.4 -0.4 0.016 + 122 0 0.2 -0.4 0.016 + 123 -0.2 0.2 -0.4 0.016 + 124 -0.4 0.2 -0.4 0.016 + 125 0.4 0.2 -0.4 0.016 + 126 0.2 0.2 -0.4 0.016 + DONE : INIT K-POINTS Time : 0.0809629 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 100 + fft grid for wave functions = [ 36, 36, 36 ] + number of plane waves = 3239 + number of sticks = 261 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 16 202 + 2 16 202 + 3 16 204 + 4 16 202 + 5 16 202 + 6 16 202 + 7 16 202 + 8 16 202 + 9 16 202 + 10 16 202 + 11 16 202 + 12 17 203 + 13 17 203 + 14 17 203 + 15 17 203 + 16 17 203 + --------------- sum ------------------- + 16 261 3239 + DONE : INIT PLANEWAVE Time : 0.089185 (SEC) + + occupied bands = 16 + NLOCAL = 54 + NBANDS = 32 + NBANDS = 32 + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: Fe_gga_9au_100Ry_4s2p2d1f.orb + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 1005 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 901 0.01 9 1 1 + 2 0 1 901 0.01 9 1 1 + 3 0 2 901 0.01 9 1 1 + 4 0 3 901 0.01 9 1 1 + 5 1 0 901 0.01 9 1 1 + 6 1 1 901 0.01 9 1 1 + 7 2 0 901 0.01 9 1 1 + 8 2 1 901 0.01 9 1 1 + 9 3 0 901 0.01 9 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 6 + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + global2local_row dimension = 54 + global2local_col dimension = 54 + nloc = 196 + + ------------------------------------------- + SELF-CONSISTENT + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 9 + longest nonlocal projector rcut (Bohr) = 2.16 + searching radius is (Bohr)) = 22.3 + searching radius unit is (Bohr)) = 1.89 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 36, 36, 36 ] + big cell numbers in grid = [ 12, 12, 12 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 21, 21, 21 ] + dimension of extened grid = [ 55, 55, 55 ] + UnitCellTotal = 125 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 54 + ParaV.nnr = 36162 + nnrg = 482598 + + Warning_Memory_Consuming allocated: Gint::DMRGint 7.4 MB + + Warning_Memory_Consuming allocated: pvpR_reduced 7.36 MB + nnrg_last = 0 + nnrg_now = 482598 + + Warning_Memory_Consuming allocated: LOC::DM_R 7.36 MB + init_chg = atomic + DONE : INIT SCF Time : 0.339858 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + total magnetism (Bohr mag/cell) = 5.79892 + absolute magnetism (Bohr mag/cell) = 5.81042 + nelec for spin up = 18.8995 + nelec for spin down = 13.1005 + + Density error is 0.131285134455 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.2064186818 -6438.3036242462 +E_Harris -473.1743350808 -6437.8671044596 +E_Fermi 1.5004036099 20.4140383951 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + total magnetism (Bohr mag/cell) = 5.71154 + absolute magnetism (Bohr mag/cell) = 5.72974 + nelec for spin up = 18.8558 + nelec for spin down = 13.1442 + + Density error is 0.120887050313 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3520315277 -6440.2847886530 +E_Harris -476.0350072044 -6476.7885454511 +E_Fermi 1.4872504272 20.2350801634 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + total magnetism (Bohr mag/cell) = 4.88312 + absolute magnetism (Bohr mag/cell) = 4.96695 + nelec for spin up = 18.4416 + nelec for spin down = 13.5584 + + Density error is 0.0309479368737 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3898349896 -6440.7991311384 +E_Harris -473.2177387778 -6438.4576420537 +E_Fermi 1.3725012905 18.6738380636 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + total magnetism (Bohr mag/cell) = 4.63505 + absolute magnetism (Bohr mag/cell) = 4.74146 + nelec for spin up = 18.3175 + nelec for spin down = 13.6825 + + Density error is 0.0175349254082 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3953237529 -6440.8738095944 +E_Harris -470.4998433046 -6401.4787770501 +E_Fermi 1.4045160705 19.1094214910 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + total magnetism (Bohr mag/cell) = 4.48872 + absolute magnetism (Bohr mag/cell) = 4.60405 + nelec for spin up = 18.2444 + nelec for spin down = 13.7556 + + Density error is 0.0133853669656 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3935719069 -6440.8499745060 +E_Harris -472.6670747640 -6430.9654737819 +E_Fermi 1.4166955654 19.2751320204 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + total magnetism (Bohr mag/cell) = 3.86643 + absolute magnetism (Bohr mag/cell) = 3.97309 + nelec for spin up = 17.9332 + nelec for spin down = 14.0668 + + Density error is 0.00471985706365 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3994207120 -6440.9295515821 +E_Harris -473.3374875459 -6440.0869076278 +E_Fermi 1.4117865553 19.2083415121 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + total magnetism (Bohr mag/cell) = 4.12788 + absolute magnetism (Bohr mag/cell) = 4.22903 + nelec for spin up = 18.0639 + nelec for spin down = 13.9361 + + Density error is 0.00405572879985 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4007085793 -6440.9470739160 +E_Harris -473.3976769044 -6440.9058258626 +E_Fermi 1.4138681547 19.2366631251 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + total magnetism (Bohr mag/cell) = 4.09291 + absolute magnetism (Bohr mag/cell) = 4.1898 + nelec for spin up = 18.0465 + nelec for spin down = 13.9535 + + Density error is 0.00315130361484 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4008387098 -6440.9488444319 +E_Harris -473.4050986607 -6441.0068040381 +E_Fermi 1.4136789935 19.2340894550 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + total magnetism (Bohr mag/cell) = 4.03134 + absolute magnetism (Bohr mag/cell) = 4.12361 + nelec for spin up = 18.0157 + nelec for spin down = 13.9843 + + Density error is 0.00183581837177 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4008932262 -6440.9495861663 +E_Harris -473.4036740331 -6440.9874209847 +E_Fermi 1.4133018898 19.2289586952 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + total magnetism (Bohr mag/cell) = 3.95592 + absolute magnetism (Bohr mag/cell) = 4.04227 + nelec for spin up = 17.978 + nelec for spin down = 14.022 + + Density error is 0.000318906160821 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4010065429 -6440.9511279182 +E_Harris -473.3997184215 -6440.9336021274 +E_Fermi 1.4127891993 19.2219831838 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + total magnetism (Bohr mag/cell) = 3.95017 + absolute magnetism (Bohr mag/cell) = 4.03672 + nelec for spin up = 17.9751 + nelec for spin down = 14.0249 + + Density error is 0.000220283770543 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4010074301 -6440.9511399902 +E_Harris -473.3999508432 -6440.9367643877 +E_Fermi 1.4129032430 19.2235348276 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + total magnetism (Bohr mag/cell) = 3.94461 + absolute magnetism (Bohr mag/cell) = 4.03069 + nelec for spin up = 17.9723 + nelec for spin down = 14.0277 + + Density error is 0.000104516227863 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4010080626 -6440.9511485949 +E_Harris -473.4050665020 -6441.0063664960 +E_Fermi 1.4128174803 19.2223679656 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + total magnetism (Bohr mag/cell) = 3.94064 + absolute magnetism (Bohr mag/cell) = 4.02657 + nelec for spin up = 17.9703 + nelec for spin down = 14.0297 + + Density error is 3.06228909651e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4010083164 -6440.9511520490 +E_Harris -473.4018515742 -6440.9626251589 +E_Fermi 1.4127852475 19.2219294162 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 14-------------------------------- + total magnetism (Bohr mag/cell) = 3.93896 + absolute magnetism (Bohr mag/cell) = 4.0248 + nelec for spin up = 17.9695 + nelec for spin down = 14.0305 + + Density error is 2.83707260304e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -473.4010083694 -6440.9511527695 +E_KS(sigma->0) -473.3586475114 -6440.3748037284 +E_Harris -473.4013144469 -6440.9553171676 +E_band -30.1069501911 -409.6260720015 +E_one_elec -185.5248417771 -2524.1949687171 +E_Hartree 110.3745653247 1501.7230026888 +E_xc -50.0990579194 -681.6326521357 +E_Ewald -348.0669522816 -4735.6938365232 +E_entropy(-TS) -0.0847217160 -1.1526980822 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi 1.4127725402 19.2217565246 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -6440.9511528 eV + EFERMI = 19.221756525 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 2 +SPIN UP : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -68.9575 0.00800000 + 2 -68.8195 0.00800000 + 3 -35.1460 0.00800000 + 4 -35.1460 0.00800000 + 5 -35.1460 0.00800000 + 6 -34.8524 0.00800000 + 7 -34.8524 0.00800000 + 8 -34.8524 0.00800000 + 9 10.6122 0.00800000 + 10 14.2083 0.00800000 + 11 14.2083 0.00800000 + 12 16.8004 0.00799870 + 13 16.8004 0.00799870 + 14 16.8004 0.00799870 + 15 18.0465 0.00767618 + 16 18.0465 0.00767618 + 17 19.2854 0.00369863 + 18 19.2854 0.00369863 + 19 19.2854 0.00369863 + 20 29.5091 0.00000 + 21 29.5091 0.00000 + 22 29.5091 0.00000 + 23 39.8783 0.00000 + 24 39.8783 0.00000 + 25 40.6656 0.00000 + 26 52.8211 0.00000 + 27 52.8211 0.00000 + 28 52.8211 0.00000 + 29 54.1369 0.00000 + 30 54.1369 0.00000 + 31 54.1369 0.00000 + 32 65.3393 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -68.9422 0.0160000 + 2 -68.8308 0.0160000 + 3 -35.1407 0.0160000 + 4 -35.1164 0.0160000 + 5 -35.1164 0.0160000 + 6 -34.9024 0.0160000 + 7 -34.8790 0.0160000 + 8 -34.8790 0.0160000 + 9 11.4224 0.0160000 + 10 14.5347 0.0160000 + 11 14.5558 0.0160000 + 12 16.8072 0.0159973 + 13 16.8072 0.0159973 + 14 17.0253 0.0159911 + 15 17.6712 0.0158295 + 16 18.1978 0.0149729 + 17 18.6558 0.0127944 + 18 18.6558 0.0127944 + 19 19.0318 0.00977706 + 20 25.3493 0.00000 + 21 31.2635 0.00000 + 22 31.2635 0.00000 + 23 40.2806 0.00000 + 24 40.6337 0.00000 + 25 46.8301 0.00000 + 26 48.9650 0.00000 + 27 48.9650 0.00000 + 28 49.1339 0.00000 + 29 49.7717 0.00000 + 30 55.5263 0.00000 + 31 55.5263 0.00000 + 32 66.2689 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -68.9048 0.0160000 + 2 -68.8622 0.0160000 + 3 -35.1031 0.0160000 + 4 -35.0408 0.0160000 + 5 -35.0408 0.0160000 + 6 -35.0113 0.0160000 + 7 -34.9501 0.0160000 + 8 -34.9501 0.0160000 + 9 13.4606 0.0160000 + 10 14.8493 0.0160000 + 11 15.4906 0.0160000 + 12 16.6863 0.0159987 + 13 16.9939 0.0159925 + 14 16.9939 0.0159925 + 15 17.6253 0.0158579 + 16 17.6306 0.0158549 + 17 17.6306 0.0158549 + 18 18.3904 0.0142638 + 19 18.6995 0.0124954 + 20 20.7630 0.000176820 + 21 35.6699 0.00000 + 22 35.6699 0.00000 + 23 41.6461 0.00000 + 24 41.6964 0.00000 + 25 41.8827 0.00000 + 26 41.8827 0.00000 + 27 44.3265 0.00000 + 28 45.1023 0.00000 + 29 59.5393 0.00000 + 30 61.9387 0.00000 + 31 61.9387 0.00000 + 32 69.0218 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -68.9422 0.0160000 + 2 -68.8308 0.0160000 + 3 -35.1407 0.0160000 + 4 -35.1164 0.0160000 + 5 -35.1164 0.0160000 + 6 -34.9024 0.0160000 + 7 -34.8790 0.0160000 + 8 -34.8790 0.0160000 + 9 11.4224 0.0160000 + 10 14.5347 0.0160000 + 11 14.5558 0.0160000 + 12 16.8072 0.0159973 + 13 16.8072 0.0159973 + 14 17.0253 0.0159911 + 15 17.6712 0.0158295 + 16 18.1978 0.0149729 + 17 18.6558 0.0127944 + 18 18.6558 0.0127944 + 19 19.0318 0.00977706 + 20 25.3493 0.00000 + 21 31.2635 0.00000 + 22 31.2635 0.00000 + 23 40.2806 0.00000 + 24 40.6337 0.00000 + 25 46.8301 0.00000 + 26 48.9650 0.00000 + 27 48.9650 0.00000 + 28 49.1339 0.00000 + 29 49.7717 0.00000 + 30 55.5263 0.00000 + 31 55.5263 0.00000 + 32 66.2689 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -68.9295 0.0160000 + 2 -68.8394 0.0160000 + 3 -35.1862 0.0160000 + 4 -35.0921 0.0160000 + 5 -35.0457 0.0160000 + 6 -34.9944 0.0160000 + 7 -34.9001 0.0160000 + 8 -34.8522 0.0160000 + 9 12.1601 0.0160000 + 10 14.7381 0.0160000 + 11 14.9542 0.0160000 + 12 16.3994 0.0159998 + 13 16.6746 0.0159988 + 14 17.6413 0.0158485 + 15 17.7389 0.0157786 + 16 17.8472 0.0156701 + 17 18.0959 0.0152436 + 18 18.1329 0.0151526 + 19 19.3771 0.00654024 + 20 25.8567 0.00000 + 21 27.5654 0.00000 + 22 32.6355 0.00000 + 23 40.5600 0.00000 + 24 41.3675 0.00000 + 25 46.2353 0.00000 + 26 47.2772 0.00000 + 27 47.6803 0.00000 + 28 47.8401 0.00000 + 29 53.6403 0.00000 + 30 54.5663 0.00000 + 31 57.4068 0.00000 + 32 65.9729 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -68.9295 0.0160000 + 2 -68.8394 0.0160000 + 3 -35.1862 0.0160000 + 4 -35.0921 0.0160000 + 5 -35.0457 0.0160000 + 6 -34.9944 0.0160000 + 7 -34.9001 0.0160000 + 8 -34.8522 0.0160000 + 9 12.1601 0.0160000 + 10 14.7381 0.0160000 + 11 14.9542 0.0160000 + 12 16.3994 0.0159998 + 13 16.6746 0.0159988 + 14 17.6413 0.0158485 + 15 17.7389 0.0157786 + 16 17.8472 0.0156701 + 17 18.0959 0.0152436 + 18 18.1329 0.0151526 + 19 19.3771 0.00654024 + 20 25.8567 0.00000 + 21 27.5654 0.00000 + 22 32.6355 0.00000 + 23 40.5600 0.00000 + 24 41.3675 0.00000 + 25 46.2353 0.00000 + 26 47.2772 0.00000 + 27 47.6803 0.00000 + 28 47.8401 0.00000 + 29 53.6403 0.00000 + 30 54.5663 0.00000 + 31 57.4068 0.00000 + 32 65.9729 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -68.9048 0.0160000 + 2 -68.8622 0.0160000 + 3 -35.1031 0.0160000 + 4 -35.0408 0.0160000 + 5 -35.0408 0.0160000 + 6 -35.0113 0.0160000 + 7 -34.9501 0.0160000 + 8 -34.9501 0.0160000 + 9 13.4606 0.0160000 + 10 14.8493 0.0160000 + 11 15.4906 0.0160000 + 12 16.6863 0.0159987 + 13 16.9939 0.0159925 + 14 16.9939 0.0159925 + 15 17.6253 0.0158579 + 16 17.6306 0.0158549 + 17 17.6306 0.0158549 + 18 18.3904 0.0142638 + 19 18.6995 0.0124954 + 20 20.7630 0.000176820 + 21 35.6699 0.00000 + 22 35.6699 0.00000 + 23 41.6461 0.00000 + 24 41.6964 0.00000 + 25 41.8827 0.00000 + 26 41.8827 0.00000 + 27 44.3265 0.00000 + 28 45.1023 0.00000 + 29 59.5393 0.00000 + 30 61.9387 0.00000 + 31 61.9387 0.00000 + 32 69.0218 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -68.8850 0.0160000 + 2 -68.8718 0.0160000 + 3 -35.2502 0.0160000 + 4 -35.2222 0.0160000 + 5 -35.0043 0.0160000 + 6 -34.9763 0.0160000 + 7 -34.8805 0.0160000 + 8 -34.8518 0.0160000 + 9 14.1027 0.0160000 + 10 14.3634 0.0160000 + 11 15.7936 0.0160000 + 12 15.9538 0.0160000 + 13 17.1446 0.0159837 + 14 17.9248 0.0155669 + 15 17.9393 0.0155450 + 16 18.2265 0.0148844 + 17 18.4275 0.0140942 + 18 19.2464 0.00776609 + 19 19.5347 0.00513731 + 20 21.1247 3.77522e-05 + 21 26.6771 0.00000 + 22 29.3855 0.00000 + 23 38.4492 0.00000 + 24 40.9986 0.00000 + 25 41.1485 0.00000 + 26 42.0075 0.00000 + 27 55.4062 0.00000 + 28 58.4704 0.00000 + 29 59.8836 0.00000 + 30 59.9374 0.00000 + 31 62.1347 0.00000 + 32 66.2439 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -68.8850 0.0160000 + 2 -68.8718 0.0160000 + 3 -35.2502 0.0160000 + 4 -35.2222 0.0160000 + 5 -35.0043 0.0160000 + 6 -34.9763 0.0160000 + 7 -34.8805 0.0160000 + 8 -34.8518 0.0160000 + 9 14.1027 0.0160000 + 10 14.3634 0.0160000 + 11 15.7936 0.0160000 + 12 15.9538 0.0160000 + 13 17.1446 0.0159837 + 14 17.9248 0.0155669 + 15 17.9393 0.0155450 + 16 18.2265 0.0148844 + 17 18.4275 0.0140942 + 18 19.2464 0.00776609 + 19 19.5347 0.00513731 + 20 21.1247 3.77522e-05 + 21 26.6771 0.00000 + 22 29.3855 0.00000 + 23 38.4492 0.00000 + 24 40.9986 0.00000 + 25 41.1485 0.00000 + 26 42.0075 0.00000 + 27 55.4062 0.00000 + 28 58.4704 0.00000 + 29 59.8836 0.00000 + 30 59.9374 0.00000 + 31 62.1347 0.00000 + 32 66.2439 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -68.9422 0.0160000 + 2 -68.8308 0.0160000 + 3 -35.1407 0.0160000 + 4 -35.1164 0.0160000 + 5 -35.1164 0.0160000 + 6 -34.9024 0.0160000 + 7 -34.8790 0.0160000 + 8 -34.8790 0.0160000 + 9 11.4224 0.0160000 + 10 14.5347 0.0160000 + 11 14.5558 0.0160000 + 12 16.8072 0.0159973 + 13 16.8072 0.0159973 + 14 17.0253 0.0159911 + 15 17.6712 0.0158295 + 16 18.1978 0.0149729 + 17 18.6558 0.0127944 + 18 18.6558 0.0127944 + 19 19.0318 0.00977706 + 20 25.3493 0.00000 + 21 31.2635 0.00000 + 22 31.2635 0.00000 + 23 40.2806 0.00000 + 24 40.6337 0.00000 + 25 46.8301 0.00000 + 26 48.9650 0.00000 + 27 48.9650 0.00000 + 28 49.1339 0.00000 + 29 49.7717 0.00000 + 30 55.5263 0.00000 + 31 55.5263 0.00000 + 32 66.2689 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -68.9295 0.0160000 + 2 -68.8394 0.0160000 + 3 -35.1862 0.0160000 + 4 -35.0921 0.0160000 + 5 -35.0457 0.0160000 + 6 -34.9944 0.0160000 + 7 -34.9001 0.0160000 + 8 -34.8522 0.0160000 + 9 12.1601 0.0160000 + 10 14.7381 0.0160000 + 11 14.9542 0.0160000 + 12 16.3994 0.0159998 + 13 16.6746 0.0159988 + 14 17.6413 0.0158485 + 15 17.7389 0.0157786 + 16 17.8472 0.0156701 + 17 18.0959 0.0152436 + 18 18.1329 0.0151526 + 19 19.3771 0.00654024 + 20 25.8567 0.00000 + 21 27.5654 0.00000 + 22 32.6355 0.00000 + 23 40.5600 0.00000 + 24 41.3675 0.00000 + 25 46.2353 0.00000 + 26 47.2772 0.00000 + 27 47.6803 0.00000 + 28 47.8401 0.00000 + 29 53.6403 0.00000 + 30 54.5663 0.00000 + 31 57.4068 0.00000 + 32 65.9729 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -68.9295 0.0160000 + 2 -68.8394 0.0160000 + 3 -35.1862 0.0160000 + 4 -35.0921 0.0160000 + 5 -35.0457 0.0160000 + 6 -34.9944 0.0160000 + 7 -34.9001 0.0160000 + 8 -34.8522 0.0160000 + 9 12.1601 0.0160000 + 10 14.7381 0.0160000 + 11 14.9542 0.0160000 + 12 16.3994 0.0159998 + 13 16.6746 0.0159988 + 14 17.6413 0.0158485 + 15 17.7389 0.0157786 + 16 17.8472 0.0156701 + 17 18.0959 0.0152436 + 18 18.1329 0.0151526 + 19 19.3771 0.00654024 + 20 25.8567 0.00000 + 21 27.5654 0.00000 + 22 32.6355 0.00000 + 23 40.5600 0.00000 + 24 41.3675 0.00000 + 25 46.2353 0.00000 + 26 47.2772 0.00000 + 27 47.6803 0.00000 + 28 47.8401 0.00000 + 29 53.6403 0.00000 + 30 54.5663 0.00000 + 31 57.4068 0.00000 + 32 65.9729 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -68.9295 0.0160000 + 2 -68.8394 0.0160000 + 3 -35.1862 0.0160000 + 4 -35.0921 0.0160000 + 5 -35.0457 0.0160000 + 6 -34.9944 0.0160000 + 7 -34.9001 0.0160000 + 8 -34.8522 0.0160000 + 9 12.1601 0.0160000 + 10 14.7381 0.0160000 + 11 14.9542 0.0160000 + 12 16.3994 0.0159998 + 13 16.6746 0.0159988 + 14 17.6413 0.0158485 + 15 17.7389 0.0157786 + 16 17.8472 0.0156701 + 17 18.0959 0.0152436 + 18 18.1329 0.0151526 + 19 19.3771 0.00654024 + 20 25.8567 0.00000 + 21 27.5654 0.00000 + 22 32.6355 0.00000 + 23 40.5600 0.00000 + 24 41.3675 0.00000 + 25 46.2353 0.00000 + 26 47.2772 0.00000 + 27 47.6803 0.00000 + 28 47.8401 0.00000 + 29 53.6403 0.00000 + 30 54.5663 0.00000 + 31 57.4068 0.00000 + 32 65.9729 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -68.9190 0.0160000 + 2 -68.8462 0.0160000 + 3 -35.1530 0.0160000 + 4 -35.1530 0.0160000 + 5 -35.0546 0.0160000 + 6 -34.9815 0.0160000 + 7 -34.8827 0.0160000 + 8 -34.8827 0.0160000 + 9 12.8706 0.0160000 + 10 15.1447 0.0160000 + 11 15.1447 0.0160000 + 12 16.2522 0.0159999 + 13 16.2522 0.0159999 + 14 16.7371 0.0159982 + 15 18.0102 0.0154240 + 16 18.0102 0.0154240 + 17 18.3513 0.0144305 + 18 18.7728 0.0119597 + 19 18.7728 0.0119597 + 20 27.3231 0.00000 + 21 27.3231 0.00000 + 22 28.9390 0.00000 + 23 41.5273 0.00000 + 24 41.5273 0.00000 + 25 42.7036 0.00000 + 26 46.1484 0.00000 + 27 47.2135 0.00000 + 28 47.2135 0.00000 + 29 58.6162 0.00000 + 30 60.9065 0.00000 + 31 60.9065 0.00000 + 32 66.3958 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -68.9190 0.0160000 + 2 -68.8462 0.0160000 + 3 -35.1530 0.0160000 + 4 -35.1530 0.0160000 + 5 -35.0546 0.0160000 + 6 -34.9815 0.0160000 + 7 -34.8827 0.0160000 + 8 -34.8827 0.0160000 + 9 12.8706 0.0160000 + 10 15.1447 0.0160000 + 11 15.1447 0.0160000 + 12 16.2522 0.0159999 + 13 16.2522 0.0159999 + 14 16.7371 0.0159982 + 15 18.0102 0.0154240 + 16 18.0102 0.0154240 + 17 18.3513 0.0144305 + 18 18.7728 0.0119597 + 19 18.7728 0.0119597 + 20 27.3231 0.00000 + 21 27.3231 0.00000 + 22 28.9390 0.00000 + 23 41.5273 0.00000 + 24 41.5273 0.00000 + 25 42.7036 0.00000 + 26 46.1484 0.00000 + 27 47.2135 0.00000 + 28 47.2135 0.00000 + 29 58.6162 0.00000 + 30 60.9065 0.00000 + 31 60.9065 0.00000 + 32 66.3958 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -68.9295 0.0160000 + 2 -68.8394 0.0160000 + 3 -35.1862 0.0160000 + 4 -35.0921 0.0160000 + 5 -35.0457 0.0160000 + 6 -34.9944 0.0160000 + 7 -34.9001 0.0160000 + 8 -34.8522 0.0160000 + 9 12.1601 0.0160000 + 10 14.7381 0.0160000 + 11 14.9542 0.0160000 + 12 16.3994 0.0159998 + 13 16.6746 0.0159988 + 14 17.6413 0.0158485 + 15 17.7389 0.0157786 + 16 17.8472 0.0156701 + 17 18.0959 0.0152436 + 18 18.1329 0.0151526 + 19 19.3771 0.00654024 + 20 25.8567 0.00000 + 21 27.5654 0.00000 + 22 32.6355 0.00000 + 23 40.5600 0.00000 + 24 41.3675 0.00000 + 25 46.2353 0.00000 + 26 47.2772 0.00000 + 27 47.6803 0.00000 + 28 47.8401 0.00000 + 29 53.6403 0.00000 + 30 54.5663 0.00000 + 31 57.4068 0.00000 + 32 65.9729 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -68.9190 0.0160000 + 2 -68.8462 0.0160000 + 3 -35.1530 0.0160000 + 4 -35.1530 0.0160000 + 5 -35.0546 0.0160000 + 6 -34.9815 0.0160000 + 7 -34.8827 0.0160000 + 8 -34.8827 0.0160000 + 9 12.8706 0.0160000 + 10 15.1447 0.0160000 + 11 15.1447 0.0160000 + 12 16.2522 0.0159999 + 13 16.2522 0.0159999 + 14 16.7371 0.0159982 + 15 18.0102 0.0154240 + 16 18.0102 0.0154240 + 17 18.3513 0.0144305 + 18 18.7728 0.0119597 + 19 18.7728 0.0119597 + 20 27.3231 0.00000 + 21 27.3231 0.00000 + 22 28.9390 0.00000 + 23 41.5273 0.00000 + 24 41.5273 0.00000 + 25 42.7036 0.00000 + 26 46.1484 0.00000 + 27 47.2135 0.00000 + 28 47.2135 0.00000 + 29 58.6162 0.00000 + 30 60.9065 0.00000 + 31 60.9065 0.00000 + 32 66.3958 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -68.9190 0.0160000 + 2 -68.8462 0.0160000 + 3 -35.1530 0.0160000 + 4 -35.1530 0.0160000 + 5 -35.0546 0.0160000 + 6 -34.9815 0.0160000 + 7 -34.8827 0.0160000 + 8 -34.8827 0.0160000 + 9 12.8706 0.0160000 + 10 15.1447 0.0160000 + 11 15.1447 0.0160000 + 12 16.2522 0.0159999 + 13 16.2522 0.0159999 + 14 16.7371 0.0159982 + 15 18.0102 0.0154240 + 16 18.0102 0.0154240 + 17 18.3513 0.0144305 + 18 18.7728 0.0119597 + 19 18.7728 0.0119597 + 20 27.3231 0.00000 + 21 27.3231 0.00000 + 22 28.9390 0.00000 + 23 41.5273 0.00000 + 24 41.5273 0.00000 + 25 42.7036 0.00000 + 26 46.1484 0.00000 + 27 47.2135 0.00000 + 28 47.2135 0.00000 + 29 58.6162 0.00000 + 30 60.9065 0.00000 + 31 60.9065 0.00000 + 32 66.3958 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -68.9048 0.0160000 + 2 -68.8622 0.0160000 + 3 -35.1031 0.0160000 + 4 -35.0408 0.0160000 + 5 -35.0408 0.0160000 + 6 -35.0113 0.0160000 + 7 -34.9501 0.0160000 + 8 -34.9501 0.0160000 + 9 13.4606 0.0160000 + 10 14.8493 0.0160000 + 11 15.4906 0.0160000 + 12 16.6863 0.0159987 + 13 16.9939 0.0159925 + 14 16.9939 0.0159925 + 15 17.6253 0.0158579 + 16 17.6306 0.0158549 + 17 17.6306 0.0158549 + 18 18.3904 0.0142638 + 19 18.6995 0.0124954 + 20 20.7630 0.000176820 + 21 35.6699 0.00000 + 22 35.6699 0.00000 + 23 41.6461 0.00000 + 24 41.6964 0.00000 + 25 41.8827 0.00000 + 26 41.8827 0.00000 + 27 44.3265 0.00000 + 28 45.1023 0.00000 + 29 59.5393 0.00000 + 30 61.9387 0.00000 + 31 61.9387 0.00000 + 32 69.0218 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -68.8850 0.0160000 + 2 -68.8718 0.0160000 + 3 -35.2502 0.0160000 + 4 -35.2222 0.0160000 + 5 -35.0043 0.0160000 + 6 -34.9763 0.0160000 + 7 -34.8805 0.0160000 + 8 -34.8518 0.0160000 + 9 14.1027 0.0160000 + 10 14.3634 0.0160000 + 11 15.7936 0.0160000 + 12 15.9538 0.0160000 + 13 17.1446 0.0159837 + 14 17.9248 0.0155669 + 15 17.9393 0.0155450 + 16 18.2265 0.0148844 + 17 18.4275 0.0140942 + 18 19.2464 0.00776609 + 19 19.5347 0.00513731 + 20 21.1247 3.77522e-05 + 21 26.6771 0.00000 + 22 29.3855 0.00000 + 23 38.4492 0.00000 + 24 40.9986 0.00000 + 25 41.1485 0.00000 + 26 42.0075 0.00000 + 27 55.4062 0.00000 + 28 58.4704 0.00000 + 29 59.8836 0.00000 + 30 59.9374 0.00000 + 31 62.1347 0.00000 + 32 66.2439 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -68.8850 0.0160000 + 2 -68.8718 0.0160000 + 3 -35.2502 0.0160000 + 4 -35.2222 0.0160000 + 5 -35.0043 0.0160000 + 6 -34.9763 0.0160000 + 7 -34.8805 0.0160000 + 8 -34.8518 0.0160000 + 9 14.1027 0.0160000 + 10 14.3634 0.0160000 + 11 15.7936 0.0160000 + 12 15.9538 0.0160000 + 13 17.1446 0.0159837 + 14 17.9248 0.0155669 + 15 17.9393 0.0155450 + 16 18.2265 0.0148844 + 17 18.4275 0.0140942 + 18 19.2464 0.00776609 + 19 19.5347 0.00513731 + 20 21.1247 3.77522e-05 + 21 26.6771 0.00000 + 22 29.3855 0.00000 + 23 38.4492 0.00000 + 24 40.9986 0.00000 + 25 41.1485 0.00000 + 26 42.0075 0.00000 + 27 55.4062 0.00000 + 28 58.4704 0.00000 + 29 59.8836 0.00000 + 30 59.9374 0.00000 + 31 62.1347 0.00000 + 32 66.2439 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -68.8850 0.0160000 + 2 -68.8718 0.0160000 + 3 -35.2502 0.0160000 + 4 -35.2222 0.0160000 + 5 -35.0043 0.0160000 + 6 -34.9763 0.0160000 + 7 -34.8805 0.0160000 + 8 -34.8518 0.0160000 + 9 14.1027 0.0160000 + 10 14.3634 0.0160000 + 11 15.7936 0.0160000 + 12 15.9538 0.0160000 + 13 17.1446 0.0159837 + 14 17.9248 0.0155669 + 15 17.9393 0.0155450 + 16 18.2265 0.0148844 + 17 18.4275 0.0140942 + 18 19.2464 0.00776609 + 19 19.5347 0.00513731 + 20 21.1247 3.77522e-05 + 21 26.6771 0.00000 + 22 29.3855 0.00000 + 23 38.4492 0.00000 + 24 40.9986 0.00000 + 25 41.1485 0.00000 + 26 42.0075 0.00000 + 27 55.4062 0.00000 + 28 58.4704 0.00000 + 29 59.8836 0.00000 + 30 59.9374 0.00000 + 31 62.1347 0.00000 + 32 66.2439 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -68.8759 0.0160000 + 2 -68.8719 0.0160000 + 3 -35.1581 0.0160000 + 4 -35.1096 0.0160000 + 5 -35.1096 0.0160000 + 6 -34.9861 0.0160000 + 7 -34.9861 0.0160000 + 8 -34.9371 0.0160000 + 9 15.3750 0.0160000 + 10 15.6803 0.0160000 + 11 15.6803 0.0160000 + 12 15.9960 0.0160000 + 13 16.0558 0.0160000 + 14 16.0558 0.0160000 + 15 18.2604 0.0147727 + 16 18.2604 0.0147727 + 17 18.2967 0.0146433 + 18 18.2967 0.0146433 + 19 23.6307 4.70006e-13 + 20 27.0534 0.00000 + 21 27.0534 0.00000 + 22 28.8488 0.00000 + 23 31.8663 0.00000 + 24 31.8663 0.00000 + 25 32.2471 0.00000 + 26 36.1553 0.00000 + 27 67.1754 0.00000 + 28 67.1754 0.00000 + 29 70.6067 0.00000 + 30 70.6821 0.00000 + 31 72.8190 0.00000 + 32 72.8190 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -68.8759 0.0160000 + 2 -68.8719 0.0160000 + 3 -35.1581 0.0160000 + 4 -35.1096 0.0160000 + 5 -35.1096 0.0160000 + 6 -34.9861 0.0160000 + 7 -34.9861 0.0160000 + 8 -34.9371 0.0160000 + 9 15.3750 0.0160000 + 10 15.6803 0.0160000 + 11 15.6803 0.0160000 + 12 15.9960 0.0160000 + 13 16.0558 0.0160000 + 14 16.0558 0.0160000 + 15 18.2604 0.0147727 + 16 18.2604 0.0147727 + 17 18.2967 0.0146433 + 18 18.2967 0.0146433 + 19 23.6307 4.70006e-13 + 20 27.0534 0.00000 + 21 27.0534 0.00000 + 22 28.8488 0.00000 + 23 31.8663 0.00000 + 24 31.8663 0.00000 + 25 32.2471 0.00000 + 26 36.1553 0.00000 + 27 67.1754 0.00000 + 28 67.1754 0.00000 + 29 70.6067 0.00000 + 30 70.6821 0.00000 + 31 72.8190 0.00000 + 32 72.8190 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -68.8850 0.0160000 + 2 -68.8718 0.0160000 + 3 -35.2502 0.0160000 + 4 -35.2222 0.0160000 + 5 -35.0043 0.0160000 + 6 -34.9763 0.0160000 + 7 -34.8805 0.0160000 + 8 -34.8518 0.0160000 + 9 14.1027 0.0160000 + 10 14.3634 0.0160000 + 11 15.7936 0.0160000 + 12 15.9538 0.0160000 + 13 17.1446 0.0159837 + 14 17.9248 0.0155669 + 15 17.9393 0.0155450 + 16 18.2265 0.0148844 + 17 18.4275 0.0140942 + 18 19.2464 0.00776609 + 19 19.5347 0.00513731 + 20 21.1247 3.77522e-05 + 21 26.6771 0.00000 + 22 29.3855 0.00000 + 23 38.4492 0.00000 + 24 40.9986 0.00000 + 25 41.1485 0.00000 + 26 42.0075 0.00000 + 27 55.4062 0.00000 + 28 58.4704 0.00000 + 29 59.8836 0.00000 + 30 59.9374 0.00000 + 31 62.1347 0.00000 + 32 66.2439 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -68.8759 0.0160000 + 2 -68.8719 0.0160000 + 3 -35.1581 0.0160000 + 4 -35.1096 0.0160000 + 5 -35.1096 0.0160000 + 6 -34.9861 0.0160000 + 7 -34.9861 0.0160000 + 8 -34.9371 0.0160000 + 9 15.3750 0.0160000 + 10 15.6803 0.0160000 + 11 15.6803 0.0160000 + 12 15.9960 0.0160000 + 13 16.0558 0.0160000 + 14 16.0558 0.0160000 + 15 18.2604 0.0147727 + 16 18.2604 0.0147727 + 17 18.2967 0.0146433 + 18 18.2967 0.0146433 + 19 23.6307 4.70006e-13 + 20 27.0534 0.00000 + 21 27.0534 0.00000 + 22 28.8488 0.00000 + 23 31.8663 0.00000 + 24 31.8663 0.00000 + 25 32.2471 0.00000 + 26 36.1553 0.00000 + 27 67.1754 0.00000 + 28 67.1754 0.00000 + 29 70.6067 0.00000 + 30 70.6821 0.00000 + 31 72.8190 0.00000 + 32 72.8190 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -68.8759 0.0160000 + 2 -68.8719 0.0160000 + 3 -35.1581 0.0160000 + 4 -35.1096 0.0160000 + 5 -35.1096 0.0160000 + 6 -34.9861 0.0160000 + 7 -34.9861 0.0160000 + 8 -34.9371 0.0160000 + 9 15.3750 0.0160000 + 10 15.6803 0.0160000 + 11 15.6803 0.0160000 + 12 15.9960 0.0160000 + 13 16.0558 0.0160000 + 14 16.0558 0.0160000 + 15 18.2604 0.0147727 + 16 18.2604 0.0147727 + 17 18.2967 0.0146433 + 18 18.2967 0.0146433 + 19 23.6307 4.70006e-13 + 20 27.0534 0.00000 + 21 27.0534 0.00000 + 22 28.8488 0.00000 + 23 31.8663 0.00000 + 24 31.8663 0.00000 + 25 32.2471 0.00000 + 26 36.1553 0.00000 + 27 67.1754 0.00000 + 28 67.1754 0.00000 + 29 70.6067 0.00000 + 30 70.6821 0.00000 + 31 72.8190 0.00000 + 32 72.8190 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -68.8988 0.0160000 + 2 -68.8643 0.0160000 + 3 -35.1887 0.0160000 + 4 -35.1153 0.0160000 + 5 -35.0302 0.0160000 + 6 -34.9570 0.0160000 + 7 -34.9568 0.0160000 + 8 -34.8827 0.0160000 + 9 13.8258 0.0160000 + 10 14.8332 0.0160000 + 11 15.8120 0.0160000 + 12 16.2917 0.0159999 + 13 16.5225 0.0159995 + 14 16.7555 0.0159980 + 15 17.6703 0.0158301 + 16 17.7179 0.0157957 + 17 18.4334 0.0140660 + 18 18.6087 0.0130988 + 19 19.1211 0.00895022 + 20 21.3222 1.45179e-05 + 21 30.3467 0.00000 + 22 35.2052 0.00000 + 23 36.3790 0.00000 + 24 41.3690 0.00000 + 25 41.9513 0.00000 + 26 43.6992 0.00000 + 27 49.0523 0.00000 + 28 53.2624 0.00000 + 29 57.7874 0.00000 + 30 59.4886 0.00000 + 31 61.0904 0.00000 + 32 63.9742 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -68.8820 0.0160000 + 2 -68.8715 0.0160000 + 3 -35.2114 0.0160000 + 4 -35.2012 0.0160000 + 5 -35.0432 0.0160000 + 6 -34.9887 0.0160000 + 7 -34.8922 0.0160000 + 8 -34.8885 0.0160000 + 9 14.6942 0.0160000 + 10 14.8542 0.0160000 + 11 15.7107 0.0160000 + 12 15.7844 0.0160000 + 13 16.7977 0.0159974 + 14 16.8971 0.0159955 + 15 18.1125 0.0152037 + 16 18.1382 0.0151390 + 17 18.2417 0.0148352 + 18 18.6267 0.0129845 + 19 21.1323 3.64442e-05 + 20 23.3024 1.09356e-11 + 21 26.8742 0.00000 + 22 29.8506 0.00000 + 23 33.3933 0.00000 + 24 37.4191 0.00000 + 25 37.7493 0.00000 + 26 41.0284 0.00000 + 27 58.2951 0.00000 + 28 62.3029 0.00000 + 29 63.4027 0.00000 + 30 66.6298 0.00000 + 31 68.7407 0.00000 + 32 71.6319 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -68.8937 0.0160000 + 2 -68.8660 0.0160000 + 3 -35.1875 0.0160000 + 4 -35.1466 0.0160000 + 5 -35.0672 0.0160000 + 6 -34.9638 0.0160000 + 7 -34.9185 0.0160000 + 8 -34.8836 0.0160000 + 9 14.3425 0.0160000 + 10 15.2495 0.0160000 + 11 15.5727 0.0160000 + 12 15.9543 0.0160000 + 13 16.2886 0.0159999 + 14 16.4118 0.0159998 + 15 17.8398 0.0156787 + 16 18.0025 0.0154382 + 17 18.3457 0.0144537 + 18 18.7736 0.0119538 + 19 19.5923 0.00465756 + 20 22.4005 1.88583e-08 + 21 30.7252 0.00000 + 22 31.2917 0.00000 + 23 35.4280 0.00000 + 24 35.9286 0.00000 + 25 43.1241 0.00000 + 26 44.7840 0.00000 + 27 50.3548 0.00000 + 28 55.7444 0.00000 + 29 58.4218 0.00000 + 30 62.9725 0.00000 + 31 66.8484 0.00000 + 32 67.3586 0.00000 + +SPIN DOWN : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -67.1894 0.00800000 + 2 -67.0481 0.00800000 + 3 -32.9678 0.00800000 + 4 -32.9678 0.00800000 + 5 -32.9678 0.00800000 + 6 -32.6538 0.00800000 + 7 -32.6538 0.00800000 + 8 -32.6538 0.00800000 + 9 10.8075 0.00800000 + 10 15.9839 0.00799999 + 11 15.9839 0.00799999 + 12 18.5565 0.00670703 + 13 18.5565 0.00670703 + 14 18.5565 0.00670703 + 15 20.5665 0.000183370 + 16 20.5665 0.000183370 + 17 21.2526 1.02579e-05 + 18 21.2526 1.02579e-05 + 19 21.2526 1.02579e-05 + 20 29.9300 0.00000 + 21 29.9300 0.00000 + 22 29.9300 0.00000 + 23 40.5881 0.00000 + 24 40.5881 0.00000 + 25 41.4982 0.00000 + 26 53.8959 0.00000 + 27 53.8959 0.00000 + 28 53.8959 0.00000 + 29 54.7398 0.00000 + 30 54.7398 0.00000 + 31 54.7398 0.00000 + 32 66.0363 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -67.1736 0.0160000 + 2 -67.0596 0.0160000 + 3 -32.9627 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.9362 0.0160000 + 6 -32.7078 0.0160000 + 7 -32.6821 0.0160000 + 8 -32.6821 0.0160000 + 9 11.6234 0.0160000 + 10 16.2111 0.0159999 + 11 16.3866 0.0159998 + 12 18.5410 0.0135034 + 13 18.5410 0.0135034 + 14 18.7984 0.0117636 + 15 20.1048 0.00151834 + 16 20.4938 0.000471359 + 17 20.4938 0.000471359 + 18 20.7398 0.000193496 + 19 20.9750 7.38375e-05 + 20 26.0762 0.00000 + 21 31.8151 0.00000 + 22 31.8151 0.00000 + 23 40.9492 0.00000 + 24 41.3296 0.00000 + 25 47.5533 0.00000 + 26 49.5218 0.00000 + 27 49.7951 0.00000 + 28 49.7951 0.00000 + 29 50.7633 0.00000 + 30 56.2253 0.00000 + 31 56.2253 0.00000 + 32 66.9639 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -67.1352 0.0160000 + 2 -67.0916 0.0160000 + 3 -32.9235 0.0160000 + 4 -32.8552 0.0160000 + 5 -32.8552 0.0160000 + 6 -32.8248 0.0160000 + 7 -32.7581 0.0160000 + 8 -32.7581 0.0160000 + 9 13.7847 0.0160000 + 10 15.9283 0.0160000 + 11 17.4819 0.0159217 + 12 18.6932 0.0125396 + 13 18.6932 0.0125396 + 14 18.9081 0.0108690 + 15 19.3486 0.00680514 + 16 19.3486 0.00680514 + 17 19.4451 0.00592150 + 18 20.2749 0.000942909 + 19 21.1394 3.52575e-05 + 20 22.3441 2.83657e-08 + 21 36.3502 0.00000 + 22 36.3502 0.00000 + 23 42.1989 0.00000 + 24 42.4475 0.00000 + 25 42.6183 0.00000 + 26 42.6183 0.00000 + 27 44.7359 0.00000 + 28 45.9942 0.00000 + 29 60.1894 0.00000 + 30 62.7246 0.00000 + 31 62.7246 0.00000 + 32 69.6930 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -67.1736 0.0160000 + 2 -67.0596 0.0160000 + 3 -32.9627 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.9362 0.0160000 + 6 -32.7078 0.0160000 + 7 -32.6821 0.0160000 + 8 -32.6821 0.0160000 + 9 11.6234 0.0160000 + 10 16.2111 0.0159999 + 11 16.3866 0.0159998 + 12 18.5410 0.0135034 + 13 18.5410 0.0135034 + 14 18.7984 0.0117636 + 15 20.1048 0.00151834 + 16 20.4938 0.000471359 + 17 20.4938 0.000471359 + 18 20.7398 0.000193496 + 19 20.9750 7.38375e-05 + 20 26.0762 0.00000 + 21 31.8151 0.00000 + 22 31.8151 0.00000 + 23 40.9492 0.00000 + 24 41.3296 0.00000 + 25 47.5533 0.00000 + 26 49.5218 0.00000 + 27 49.7951 0.00000 + 28 49.7951 0.00000 + 29 50.7633 0.00000 + 30 56.2253 0.00000 + 31 56.2253 0.00000 + 32 66.9639 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -67.1606 0.0160000 + 2 -67.0685 0.0160000 + 3 -33.0116 0.0160000 + 4 -32.9100 0.0160000 + 5 -32.8605 0.0160000 + 6 -32.8063 0.0160000 + 7 -32.7046 0.0160000 + 8 -32.6535 0.0160000 + 9 12.3834 0.0160000 + 10 16.4824 0.0159996 + 11 16.6576 0.0159989 + 12 18.0949 0.0152457 + 13 18.3769 0.0143229 + 14 19.4528 0.00585205 + 15 19.4849 0.00556818 + 16 19.9145 0.00242894 + 17 20.2474 0.00102227 + 18 20.6225 0.000300237 + 19 21.3536 1.23851e-05 + 20 26.6857 0.00000 + 21 28.3733 0.00000 + 22 33.2225 0.00000 + 23 41.2289 0.00000 + 24 42.0298 0.00000 + 25 46.7203 0.00000 + 26 48.0336 0.00000 + 27 48.4711 0.00000 + 28 48.7422 0.00000 + 29 54.0737 0.00000 + 30 55.2428 0.00000 + 31 58.2091 0.00000 + 32 66.6086 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -67.1606 0.0160000 + 2 -67.0685 0.0160000 + 3 -33.0116 0.0160000 + 4 -32.9100 0.0160000 + 5 -32.8605 0.0160000 + 6 -32.8063 0.0160000 + 7 -32.7046 0.0160000 + 8 -32.6535 0.0160000 + 9 12.3834 0.0160000 + 10 16.4824 0.0159996 + 11 16.6576 0.0159989 + 12 18.0949 0.0152457 + 13 18.3769 0.0143229 + 14 19.4528 0.00585205 + 15 19.4849 0.00556818 + 16 19.9145 0.00242894 + 17 20.2474 0.00102227 + 18 20.6225 0.000300237 + 19 21.3536 1.23851e-05 + 20 26.6857 0.00000 + 21 28.3733 0.00000 + 22 33.2225 0.00000 + 23 41.2289 0.00000 + 24 42.0298 0.00000 + 25 46.7203 0.00000 + 26 48.0336 0.00000 + 27 48.4711 0.00000 + 28 48.7422 0.00000 + 29 54.0737 0.00000 + 30 55.2428 0.00000 + 31 58.2091 0.00000 + 32 66.6086 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -67.1352 0.0160000 + 2 -67.0916 0.0160000 + 3 -32.9235 0.0160000 + 4 -32.8552 0.0160000 + 5 -32.8552 0.0160000 + 6 -32.8248 0.0160000 + 7 -32.7581 0.0160000 + 8 -32.7581 0.0160000 + 9 13.7847 0.0160000 + 10 15.9283 0.0160000 + 11 17.4819 0.0159217 + 12 18.6932 0.0125396 + 13 18.6932 0.0125396 + 14 18.9081 0.0108690 + 15 19.3486 0.00680514 + 16 19.3486 0.00680514 + 17 19.4451 0.00592150 + 18 20.2749 0.000942909 + 19 21.1394 3.52575e-05 + 20 22.3441 2.83657e-08 + 21 36.3502 0.00000 + 22 36.3502 0.00000 + 23 42.1989 0.00000 + 24 42.4475 0.00000 + 25 42.6183 0.00000 + 26 42.6183 0.00000 + 27 44.7359 0.00000 + 28 45.9942 0.00000 + 29 60.1894 0.00000 + 30 62.7246 0.00000 + 31 62.7246 0.00000 + 32 69.6930 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -67.1149 0.0160000 + 2 -67.1015 0.0160000 + 3 -33.0811 0.0160000 + 4 -33.0509 0.0160000 + 5 -32.8155 0.0160000 + 6 -32.7856 0.0160000 + 7 -32.6838 0.0160000 + 8 -32.6530 0.0160000 + 9 15.1154 0.0160000 + 10 15.6571 0.0160000 + 11 17.4064 0.0159438 + 12 17.5682 0.0158874 + 13 18.7117 0.0124097 + 14 18.9391 0.0106026 + 15 20.1474 0.00135445 + 16 20.3937 0.000654542 + 17 20.7899 0.000159100 + 18 21.2022 2.61928e-05 + 19 21.5258 4.98663e-06 + 20 22.3140 3.51894e-08 + 21 27.8330 0.00000 + 22 30.3598 0.00000 + 23 39.0980 0.00000 + 24 41.7045 0.00000 + 25 41.8043 0.00000 + 26 42.6860 0.00000 + 27 55.7157 0.00000 + 28 58.8049 0.00000 + 29 60.4004 0.00000 + 30 60.4805 0.00000 + 31 62.9387 0.00000 + 32 67.2068 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -67.1149 0.0160000 + 2 -67.1015 0.0160000 + 3 -33.0811 0.0160000 + 4 -33.0509 0.0160000 + 5 -32.8155 0.0160000 + 6 -32.7856 0.0160000 + 7 -32.6838 0.0160000 + 8 -32.6530 0.0160000 + 9 15.1154 0.0160000 + 10 15.6571 0.0160000 + 11 17.4064 0.0159438 + 12 17.5682 0.0158874 + 13 18.7117 0.0124097 + 14 18.9391 0.0106026 + 15 20.1474 0.00135445 + 16 20.3937 0.000654542 + 17 20.7899 0.000159100 + 18 21.2022 2.61928e-05 + 19 21.5258 4.98663e-06 + 20 22.3140 3.51894e-08 + 21 27.8330 0.00000 + 22 30.3598 0.00000 + 23 39.0980 0.00000 + 24 41.7045 0.00000 + 25 41.8043 0.00000 + 26 42.6860 0.00000 + 27 55.7157 0.00000 + 28 58.8049 0.00000 + 29 60.4004 0.00000 + 30 60.4805 0.00000 + 31 62.9387 0.00000 + 32 67.2068 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -67.1736 0.0160000 + 2 -67.0596 0.0160000 + 3 -32.9627 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.9362 0.0160000 + 6 -32.7078 0.0160000 + 7 -32.6821 0.0160000 + 8 -32.6821 0.0160000 + 9 11.6234 0.0160000 + 10 16.2111 0.0159999 + 11 16.3866 0.0159998 + 12 18.5410 0.0135034 + 13 18.5410 0.0135034 + 14 18.7984 0.0117636 + 15 20.1048 0.00151834 + 16 20.4938 0.000471359 + 17 20.4938 0.000471359 + 18 20.7398 0.000193496 + 19 20.9750 7.38375e-05 + 20 26.0762 0.00000 + 21 31.8151 0.00000 + 22 31.8151 0.00000 + 23 40.9492 0.00000 + 24 41.3296 0.00000 + 25 47.5533 0.00000 + 26 49.5218 0.00000 + 27 49.7951 0.00000 + 28 49.7951 0.00000 + 29 50.7633 0.00000 + 30 56.2253 0.00000 + 31 56.2253 0.00000 + 32 66.9639 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -67.1606 0.0160000 + 2 -67.0685 0.0160000 + 3 -33.0116 0.0160000 + 4 -32.9100 0.0160000 + 5 -32.8605 0.0160000 + 6 -32.8063 0.0160000 + 7 -32.7046 0.0160000 + 8 -32.6535 0.0160000 + 9 12.3834 0.0160000 + 10 16.4824 0.0159996 + 11 16.6576 0.0159989 + 12 18.0949 0.0152457 + 13 18.3769 0.0143229 + 14 19.4528 0.00585205 + 15 19.4849 0.00556818 + 16 19.9145 0.00242894 + 17 20.2474 0.00102227 + 18 20.6225 0.000300237 + 19 21.3536 1.23851e-05 + 20 26.6857 0.00000 + 21 28.3733 0.00000 + 22 33.2225 0.00000 + 23 41.2289 0.00000 + 24 42.0298 0.00000 + 25 46.7203 0.00000 + 26 48.0336 0.00000 + 27 48.4711 0.00000 + 28 48.7422 0.00000 + 29 54.0737 0.00000 + 30 55.2428 0.00000 + 31 58.2091 0.00000 + 32 66.6086 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -67.1606 0.0160000 + 2 -67.0685 0.0160000 + 3 -33.0116 0.0160000 + 4 -32.9100 0.0160000 + 5 -32.8605 0.0160000 + 6 -32.8063 0.0160000 + 7 -32.7046 0.0160000 + 8 -32.6535 0.0160000 + 9 12.3834 0.0160000 + 10 16.4824 0.0159996 + 11 16.6576 0.0159989 + 12 18.0949 0.0152457 + 13 18.3769 0.0143229 + 14 19.4528 0.00585205 + 15 19.4849 0.00556818 + 16 19.9145 0.00242894 + 17 20.2474 0.00102227 + 18 20.6225 0.000300237 + 19 21.3536 1.23851e-05 + 20 26.6857 0.00000 + 21 28.3733 0.00000 + 22 33.2225 0.00000 + 23 41.2289 0.00000 + 24 42.0298 0.00000 + 25 46.7203 0.00000 + 26 48.0336 0.00000 + 27 48.4711 0.00000 + 28 48.7422 0.00000 + 29 54.0737 0.00000 + 30 55.2428 0.00000 + 31 58.2091 0.00000 + 32 66.6086 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -67.1606 0.0160000 + 2 -67.0685 0.0160000 + 3 -33.0116 0.0160000 + 4 -32.9100 0.0160000 + 5 -32.8605 0.0160000 + 6 -32.8063 0.0160000 + 7 -32.7046 0.0160000 + 8 -32.6535 0.0160000 + 9 12.3834 0.0160000 + 10 16.4824 0.0159996 + 11 16.6576 0.0159989 + 12 18.0949 0.0152457 + 13 18.3769 0.0143229 + 14 19.4528 0.00585205 + 15 19.4849 0.00556818 + 16 19.9145 0.00242894 + 17 20.2474 0.00102227 + 18 20.6225 0.000300237 + 19 21.3536 1.23851e-05 + 20 26.6857 0.00000 + 21 28.3733 0.00000 + 22 33.2225 0.00000 + 23 41.2289 0.00000 + 24 42.0298 0.00000 + 25 46.7203 0.00000 + 26 48.0336 0.00000 + 27 48.4711 0.00000 + 28 48.7422 0.00000 + 29 54.0737 0.00000 + 30 55.2428 0.00000 + 31 58.2091 0.00000 + 32 66.6086 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -67.1498 0.0160000 + 2 -67.0754 0.0160000 + 3 -32.9760 0.0160000 + 4 -32.9760 0.0160000 + 5 -32.8707 0.0160000 + 6 -32.7915 0.0160000 + 7 -32.6861 0.0160000 + 8 -32.6861 0.0160000 + 9 13.1128 0.0160000 + 10 16.8572 0.0159964 + 11 16.8572 0.0159964 + 12 17.9282 0.0155620 + 13 17.9282 0.0155620 + 14 18.3139 0.0145787 + 15 20.1495 0.00134673 + 16 20.4781 0.000496911 + 17 20.4781 0.000496911 + 18 20.6984 0.000226652 + 19 20.6984 0.000226652 + 20 28.2183 0.00000 + 21 28.2183 0.00000 + 22 29.6333 0.00000 + 23 42.1722 0.00000 + 24 42.1722 0.00000 + 25 43.5420 0.00000 + 26 47.0042 0.00000 + 27 47.6864 0.00000 + 28 47.6864 0.00000 + 29 59.3103 0.00000 + 30 61.7472 0.00000 + 31 61.7472 0.00000 + 32 66.9876 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -67.1498 0.0160000 + 2 -67.0754 0.0160000 + 3 -32.9760 0.0160000 + 4 -32.9760 0.0160000 + 5 -32.8707 0.0160000 + 6 -32.7915 0.0160000 + 7 -32.6861 0.0160000 + 8 -32.6861 0.0160000 + 9 13.1128 0.0160000 + 10 16.8572 0.0159964 + 11 16.8572 0.0159964 + 12 17.9282 0.0155620 + 13 17.9282 0.0155620 + 14 18.3139 0.0145787 + 15 20.1495 0.00134673 + 16 20.4781 0.000496911 + 17 20.4781 0.000496911 + 18 20.6984 0.000226652 + 19 20.6984 0.000226652 + 20 28.2183 0.00000 + 21 28.2183 0.00000 + 22 29.6333 0.00000 + 23 42.1722 0.00000 + 24 42.1722 0.00000 + 25 43.5420 0.00000 + 26 47.0042 0.00000 + 27 47.6864 0.00000 + 28 47.6864 0.00000 + 29 59.3103 0.00000 + 30 61.7472 0.00000 + 31 61.7472 0.00000 + 32 66.9876 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -67.1606 0.0160000 + 2 -67.0685 0.0160000 + 3 -33.0116 0.0160000 + 4 -32.9100 0.0160000 + 5 -32.8605 0.0160000 + 6 -32.8063 0.0160000 + 7 -32.7046 0.0160000 + 8 -32.6535 0.0160000 + 9 12.3834 0.0160000 + 10 16.4824 0.0159996 + 11 16.6576 0.0159989 + 12 18.0949 0.0152457 + 13 18.3769 0.0143229 + 14 19.4528 0.00585205 + 15 19.4849 0.00556818 + 16 19.9145 0.00242894 + 17 20.2474 0.00102227 + 18 20.6225 0.000300237 + 19 21.3536 1.23851e-05 + 20 26.6857 0.00000 + 21 28.3733 0.00000 + 22 33.2225 0.00000 + 23 41.2289 0.00000 + 24 42.0298 0.00000 + 25 46.7203 0.00000 + 26 48.0336 0.00000 + 27 48.4711 0.00000 + 28 48.7422 0.00000 + 29 54.0737 0.00000 + 30 55.2428 0.00000 + 31 58.2091 0.00000 + 32 66.6086 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -67.1498 0.0160000 + 2 -67.0754 0.0160000 + 3 -32.9760 0.0160000 + 4 -32.9760 0.0160000 + 5 -32.8707 0.0160000 + 6 -32.7915 0.0160000 + 7 -32.6861 0.0160000 + 8 -32.6861 0.0160000 + 9 13.1128 0.0160000 + 10 16.8572 0.0159964 + 11 16.8572 0.0159964 + 12 17.9282 0.0155620 + 13 17.9282 0.0155620 + 14 18.3139 0.0145787 + 15 20.1495 0.00134673 + 16 20.4781 0.000496911 + 17 20.4781 0.000496911 + 18 20.6984 0.000226652 + 19 20.6984 0.000226652 + 20 28.2183 0.00000 + 21 28.2183 0.00000 + 22 29.6333 0.00000 + 23 42.1722 0.00000 + 24 42.1722 0.00000 + 25 43.5420 0.00000 + 26 47.0042 0.00000 + 27 47.6864 0.00000 + 28 47.6864 0.00000 + 29 59.3103 0.00000 + 30 61.7472 0.00000 + 31 61.7472 0.00000 + 32 66.9876 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -67.1498 0.0160000 + 2 -67.0754 0.0160000 + 3 -32.9760 0.0160000 + 4 -32.9760 0.0160000 + 5 -32.8707 0.0160000 + 6 -32.7915 0.0160000 + 7 -32.6861 0.0160000 + 8 -32.6861 0.0160000 + 9 13.1128 0.0160000 + 10 16.8572 0.0159964 + 11 16.8572 0.0159964 + 12 17.9282 0.0155620 + 13 17.9282 0.0155620 + 14 18.3139 0.0145787 + 15 20.1495 0.00134673 + 16 20.4781 0.000496911 + 17 20.4781 0.000496911 + 18 20.6984 0.000226652 + 19 20.6984 0.000226652 + 20 28.2183 0.00000 + 21 28.2183 0.00000 + 22 29.6333 0.00000 + 23 42.1722 0.00000 + 24 42.1722 0.00000 + 25 43.5420 0.00000 + 26 47.0042 0.00000 + 27 47.6864 0.00000 + 28 47.6864 0.00000 + 29 59.3103 0.00000 + 30 61.7472 0.00000 + 31 61.7472 0.00000 + 32 66.9876 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -67.1352 0.0160000 + 2 -67.0916 0.0160000 + 3 -32.9235 0.0160000 + 4 -32.8552 0.0160000 + 5 -32.8552 0.0160000 + 6 -32.8248 0.0160000 + 7 -32.7581 0.0160000 + 8 -32.7581 0.0160000 + 9 13.7847 0.0160000 + 10 15.9283 0.0160000 + 11 17.4819 0.0159217 + 12 18.6932 0.0125396 + 13 18.6932 0.0125396 + 14 18.9081 0.0108690 + 15 19.3486 0.00680514 + 16 19.3486 0.00680514 + 17 19.4451 0.00592150 + 18 20.2749 0.000942909 + 19 21.1394 3.52575e-05 + 20 22.3441 2.83657e-08 + 21 36.3502 0.00000 + 22 36.3502 0.00000 + 23 42.1989 0.00000 + 24 42.4475 0.00000 + 25 42.6183 0.00000 + 26 42.6183 0.00000 + 27 44.7359 0.00000 + 28 45.9942 0.00000 + 29 60.1894 0.00000 + 30 62.7246 0.00000 + 31 62.7246 0.00000 + 32 69.6930 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -67.1149 0.0160000 + 2 -67.1015 0.0160000 + 3 -33.0811 0.0160000 + 4 -33.0509 0.0160000 + 5 -32.8155 0.0160000 + 6 -32.7856 0.0160000 + 7 -32.6838 0.0160000 + 8 -32.6530 0.0160000 + 9 15.1154 0.0160000 + 10 15.6571 0.0160000 + 11 17.4064 0.0159438 + 12 17.5682 0.0158874 + 13 18.7117 0.0124097 + 14 18.9391 0.0106026 + 15 20.1474 0.00135445 + 16 20.3937 0.000654542 + 17 20.7899 0.000159100 + 18 21.2022 2.61928e-05 + 19 21.5258 4.98663e-06 + 20 22.3140 3.51894e-08 + 21 27.8330 0.00000 + 22 30.3598 0.00000 + 23 39.0980 0.00000 + 24 41.7045 0.00000 + 25 41.8043 0.00000 + 26 42.6860 0.00000 + 27 55.7157 0.00000 + 28 58.8049 0.00000 + 29 60.4004 0.00000 + 30 60.4805 0.00000 + 31 62.9387 0.00000 + 32 67.2068 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -67.1149 0.0160000 + 2 -67.1015 0.0160000 + 3 -33.0811 0.0160000 + 4 -33.0509 0.0160000 + 5 -32.8155 0.0160000 + 6 -32.7856 0.0160000 + 7 -32.6838 0.0160000 + 8 -32.6530 0.0160000 + 9 15.1154 0.0160000 + 10 15.6571 0.0160000 + 11 17.4064 0.0159438 + 12 17.5682 0.0158874 + 13 18.7117 0.0124097 + 14 18.9391 0.0106026 + 15 20.1474 0.00135445 + 16 20.3937 0.000654542 + 17 20.7899 0.000159100 + 18 21.2022 2.61928e-05 + 19 21.5258 4.98663e-06 + 20 22.3140 3.51894e-08 + 21 27.8330 0.00000 + 22 30.3598 0.00000 + 23 39.0980 0.00000 + 24 41.7045 0.00000 + 25 41.8043 0.00000 + 26 42.6860 0.00000 + 27 55.7157 0.00000 + 28 58.8049 0.00000 + 29 60.4004 0.00000 + 30 60.4805 0.00000 + 31 62.9387 0.00000 + 32 67.2068 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -67.1149 0.0160000 + 2 -67.1015 0.0160000 + 3 -33.0811 0.0160000 + 4 -33.0509 0.0160000 + 5 -32.8155 0.0160000 + 6 -32.7856 0.0160000 + 7 -32.6838 0.0160000 + 8 -32.6530 0.0160000 + 9 15.1154 0.0160000 + 10 15.6571 0.0160000 + 11 17.4064 0.0159438 + 12 17.5682 0.0158874 + 13 18.7117 0.0124097 + 14 18.9391 0.0106026 + 15 20.1474 0.00135445 + 16 20.3937 0.000654542 + 17 20.7899 0.000159100 + 18 21.2022 2.61928e-05 + 19 21.5258 4.98663e-06 + 20 22.3140 3.51894e-08 + 21 27.8330 0.00000 + 22 30.3598 0.00000 + 23 39.0980 0.00000 + 24 41.7045 0.00000 + 25 41.8043 0.00000 + 26 42.6860 0.00000 + 27 55.7157 0.00000 + 28 58.8049 0.00000 + 29 60.4004 0.00000 + 30 60.4805 0.00000 + 31 62.9387 0.00000 + 32 67.2068 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -67.1055 0.0160000 + 2 -67.1014 0.0160000 + 3 -32.9828 0.0160000 + 4 -32.9306 0.0160000 + 5 -32.9306 0.0160000 + 6 -32.7976 0.0160000 + 7 -32.7976 0.0160000 + 8 -32.7449 0.0160000 + 9 16.7782 0.0159977 + 10 16.9904 0.0159926 + 11 17.1209 0.0159855 + 12 17.1209 0.0159855 + 13 17.3833 0.0159493 + 14 17.3833 0.0159493 + 15 20.7779 0.000166792 + 16 20.7779 0.000166792 + 17 20.8015 0.000151929 + 18 20.8015 0.000151929 + 19 24.8410 8.88178e-19 + 20 27.9928 0.00000 + 21 27.9928 0.00000 + 22 29.5963 0.00000 + 23 32.6412 0.00000 + 24 32.6412 0.00000 + 25 32.8598 0.00000 + 26 36.8100 0.00000 + 27 68.0878 0.00000 + 28 68.0878 0.00000 + 29 71.6140 0.00000 + 30 71.6579 0.00000 + 31 73.8572 0.00000 + 32 73.8572 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -67.1055 0.0160000 + 2 -67.1014 0.0160000 + 3 -32.9828 0.0160000 + 4 -32.9306 0.0160000 + 5 -32.9306 0.0160000 + 6 -32.7976 0.0160000 + 7 -32.7976 0.0160000 + 8 -32.7449 0.0160000 + 9 16.7782 0.0159977 + 10 16.9904 0.0159926 + 11 17.1209 0.0159855 + 12 17.1209 0.0159855 + 13 17.3833 0.0159493 + 14 17.3833 0.0159493 + 15 20.7779 0.000166792 + 16 20.7779 0.000166792 + 17 20.8015 0.000151929 + 18 20.8015 0.000151929 + 19 24.8410 8.88178e-19 + 20 27.9928 0.00000 + 21 27.9928 0.00000 + 22 29.5963 0.00000 + 23 32.6412 0.00000 + 24 32.6412 0.00000 + 25 32.8598 0.00000 + 26 36.8100 0.00000 + 27 68.0878 0.00000 + 28 68.0878 0.00000 + 29 71.6140 0.00000 + 30 71.6579 0.00000 + 31 73.8572 0.00000 + 32 73.8572 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -67.1149 0.0160000 + 2 -67.1015 0.0160000 + 3 -33.0811 0.0160000 + 4 -33.0509 0.0160000 + 5 -32.8155 0.0160000 + 6 -32.7856 0.0160000 + 7 -32.6838 0.0160000 + 8 -32.6530 0.0160000 + 9 15.1154 0.0160000 + 10 15.6571 0.0160000 + 11 17.4064 0.0159438 + 12 17.5682 0.0158874 + 13 18.7117 0.0124097 + 14 18.9391 0.0106026 + 15 20.1474 0.00135445 + 16 20.3937 0.000654542 + 17 20.7899 0.000159100 + 18 21.2022 2.61928e-05 + 19 21.5258 4.98663e-06 + 20 22.3140 3.51894e-08 + 21 27.8330 0.00000 + 22 30.3598 0.00000 + 23 39.0980 0.00000 + 24 41.7045 0.00000 + 25 41.8043 0.00000 + 26 42.6860 0.00000 + 27 55.7157 0.00000 + 28 58.8049 0.00000 + 29 60.4004 0.00000 + 30 60.4805 0.00000 + 31 62.9387 0.00000 + 32 67.2068 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -67.1055 0.0160000 + 2 -67.1014 0.0160000 + 3 -32.9828 0.0160000 + 4 -32.9306 0.0160000 + 5 -32.9306 0.0160000 + 6 -32.7976 0.0160000 + 7 -32.7976 0.0160000 + 8 -32.7449 0.0160000 + 9 16.7782 0.0159977 + 10 16.9904 0.0159926 + 11 17.1209 0.0159855 + 12 17.1209 0.0159855 + 13 17.3833 0.0159493 + 14 17.3833 0.0159493 + 15 20.7779 0.000166792 + 16 20.7779 0.000166792 + 17 20.8015 0.000151929 + 18 20.8015 0.000151929 + 19 24.8410 8.88178e-19 + 20 27.9928 0.00000 + 21 27.9928 0.00000 + 22 29.5963 0.00000 + 23 32.6412 0.00000 + 24 32.6412 0.00000 + 25 32.8598 0.00000 + 26 36.8100 0.00000 + 27 68.0878 0.00000 + 28 68.0878 0.00000 + 29 71.6140 0.00000 + 30 71.6579 0.00000 + 31 73.8572 0.00000 + 32 73.8572 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -67.1055 0.0160000 + 2 -67.1014 0.0160000 + 3 -32.9828 0.0160000 + 4 -32.9306 0.0160000 + 5 -32.9306 0.0160000 + 6 -32.7976 0.0160000 + 7 -32.7976 0.0160000 + 8 -32.7449 0.0160000 + 9 16.7782 0.0159977 + 10 16.9904 0.0159926 + 11 17.1209 0.0159855 + 12 17.1209 0.0159855 + 13 17.3833 0.0159493 + 14 17.3833 0.0159493 + 15 20.7779 0.000166792 + 16 20.7779 0.000166792 + 17 20.8015 0.000151929 + 18 20.8015 0.000151929 + 19 24.8410 8.88178e-19 + 20 27.9928 0.00000 + 21 27.9928 0.00000 + 22 29.5963 0.00000 + 23 32.6412 0.00000 + 24 32.6412 0.00000 + 25 32.8598 0.00000 + 26 36.8100 0.00000 + 27 68.0878 0.00000 + 28 68.0878 0.00000 + 29 71.6140 0.00000 + 30 71.6579 0.00000 + 31 73.8572 0.00000 + 32 73.8572 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -67.1291 0.0160000 + 2 -67.0938 0.0160000 + 3 -33.0151 0.0160000 + 4 -32.9362 0.0160000 + 5 -32.8435 0.0160000 + 6 -32.7657 0.0160000 + 7 -32.7651 0.0160000 + 8 -32.6861 0.0160000 + 9 14.2987 0.0160000 + 10 16.0741 0.0160000 + 11 17.5350 0.0159020 + 12 17.9500 0.0155282 + 13 18.1820 0.0150191 + 14 18.4236 0.0141124 + 15 19.6199 0.00443477 + 16 19.8377 0.00288309 + 17 20.3072 0.000856155 + 18 21.0223 6.00262e-05 + 19 21.0643 4.97637e-05 + 20 22.7564 1.22649e-09 + 21 31.2004 0.00000 + 22 35.9745 0.00000 + 23 37.0376 0.00000 + 24 42.0301 0.00000 + 25 42.6897 0.00000 + 26 44.3852 0.00000 + 27 49.6695 0.00000 + 28 53.9397 0.00000 + 29 58.2614 0.00000 + 30 60.1483 0.00000 + 31 61.7237 0.00000 + 32 64.4875 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -67.1119 0.0160000 + 2 -67.1011 0.0160000 + 3 -33.0398 0.0160000 + 4 -33.0286 0.0160000 + 5 -32.8583 0.0160000 + 6 -32.7997 0.0160000 + 7 -32.6962 0.0160000 + 8 -32.6925 0.0160000 + 9 15.7451 0.0160000 + 10 16.1746 0.0160000 + 11 17.2717 0.0159697 + 12 17.3410 0.0159582 + 13 18.0022 0.0154387 + 14 18.1533 0.0150992 + 15 20.4032 0.000634935 + 16 20.5237 0.000425616 + 17 20.8016 0.000151878 + 18 20.8933 0.000104518 + 19 22.6284 3.38010e-09 + 20 24.4279 8.52651e-17 + 21 27.9354 0.00000 + 22 30.7314 0.00000 + 23 34.0733 0.00000 + 24 38.0912 0.00000 + 25 38.4246 0.00000 + 26 41.7147 0.00000 + 27 58.8186 0.00000 + 28 62.9370 0.00000 + 29 64.2317 0.00000 + 30 67.4118 0.00000 + 31 69.6216 0.00000 + 32 72.3278 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -67.1239 0.0160000 + 2 -67.0955 0.0160000 + 3 -33.0138 0.0160000 + 4 -32.9697 0.0160000 + 5 -32.8840 0.0160000 + 6 -32.7731 0.0160000 + 7 -32.7241 0.0160000 + 8 -32.6870 0.0160000 + 9 14.8758 0.0160000 + 10 16.4583 0.0159997 + 11 17.2711 0.0159698 + 12 17.6126 0.0158650 + 13 17.7987 0.0157233 + 14 18.0136 0.0154176 + 15 20.0374 0.00180667 + 16 20.1270 0.00143123 + 17 20.7807 0.000164971 + 18 20.8582 0.000120825 + 19 21.3788 1.08789e-05 + 20 23.7436 1.51025e-13 + 21 31.5855 0.00000 + 22 32.0024 0.00000 + 23 36.1614 0.00000 + 24 36.6624 0.00000 + 25 43.8602 0.00000 + 26 45.5663 0.00000 + 27 50.8260 0.00000 + 28 56.2997 0.00000 + 29 58.9746 0.00000 + 30 63.6349 0.00000 + 31 67.6487 0.00000 + 32 67.9896 0.00000 + + + + -------------------------------------------- + !FINAL_ETOT_IS -6440.951152769493 eV + -------------------------------------------- + + +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 24.02 9 2.67 100.00 +Driver reading 0.03 1 0.03 0.13 +Input Init 0.02 1 0.02 0.09 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 23.99 1 23.99 99.87 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.00 1 0.00 0.02 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.01 1 0.01 0.03 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.09 1 0.09 0.38 +LCAO_Orbitals Read_Orbitals 0.09 1 0.09 0.38 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.04 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.02 +Sphbes Spherical_Bessel 0.03 6030 0.00 0.11 +ppcell_vl init_vloc 0.00 1 0.00 0.01 +Ions opt_ions 23.71 1 23.71 98.71 +ESolver_KS_LCAO Run 23.71 1 23.71 98.71 +ESolver_KS_LCAO beforescf 0.05 1 0.05 0.21 +ESolver_KS_LCAO beforesolver 0.04 1 0.04 0.17 +ESolver_KS_LCAO set_matrix_grid 0.02 1 0.02 0.09 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.02 1 0.02 0.08 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.02 +Record_adj for_2d 0.00 1 0.00 0.01 +Grid_Driver Find_atom 0.00 76 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.01 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.01 +PW_Basis_Sup recip2real 0.02 138 0.00 0.07 +PW_Basis_Sup gathers_scatterp 0.01 138 0.00 0.02 +Potential init_pot 0.01 1 0.01 0.03 +Potential update_from_charge 0.08 15 0.01 0.35 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.08 15 0.01 0.35 +H_Hartree_pw v_hartree 0.01 15 0.00 0.02 +PW_Basis_Sup real2recip 0.02 150 0.00 0.08 +PW_Basis_Sup gatherp_scatters 0.01 150 0.00 0.03 +PotXC cal_v_eff 0.08 15 0.01 0.33 +XC_Functional v_xc 0.08 15 0.01 0.33 +Potential interpolate_vrs 0.00 15 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 23.44 14 1.67 97.58 +HamiltLCAO updateHk 11.42 1764 0.01 47.53 +OperatorLCAO init 10.80 5292 0.00 44.94 +Veff contributeHR 10.02 28 0.36 41.73 +Gint_interface cal_gint 16.57 42 0.39 68.96 +Gint_interface cal_gint_vlocal 9.47 28 0.34 39.40 +Gint_Tools cal_psir_ylm 1.26 6048 0.00 5.23 +Gint_k transfer_pvpR 0.56 28 0.02 2.32 +OverlapNew calculate_SR 0.09 1 0.09 0.39 +OverlapNew contributeHk 0.52 1764 0.00 2.18 +EkineticNew contributeHR 0.09 28 0.00 0.40 +EkineticNew calculate_HR 0.09 1 0.09 0.39 +NonlocalNew contributeHR 0.08 28 0.00 0.31 +NonlocalNew calculate_HR 0.07 1 0.07 0.29 +OperatorLCAO contributeHk 0.59 1764 0.00 2.46 +HSolverLCAO hamiltSolvePsiK 3.90 1764 0.00 16.25 +DiagoElpa elpa_solve 3.33 1764 0.00 13.86 +ElecStateLCAO psiToRho 8.12 14 0.58 33.78 +elecstate cal_dm 0.07 14 0.01 0.31 +psiMulPsiMpi pdgemm 0.07 1764 0.00 0.29 +DensityMatrix cal_DMR 0.40 14 0.03 1.68 + Local_Orbital_wfc wfc_2d_to_grid 0.12 1890 0.00 0.50 +Gint transfer_DMR 0.23 14 0.02 0.94 +Gint_interface cal_gint_rho 7.10 14 0.51 29.56 +Charge_Mixing get_drho 0.00 14 0.00 0.00 +Charge mix_rho 0.00 13 0.00 0.02 +Charge Pulay_mixing 0.00 13 0.00 0.01 +HamiltLCAO updateSk 0.04 126 0.00 0.15 +ModuleIO write_istate_info 0.02 1 0.02 0.08 +------------------------------------------------------------------------------------ + + NAME---------------|MEMORY(MB)-------- + total 459.7 + Gint::DMRGint 88.75 + pvpR_reduced 88.37 + LOC::DM_R 88.37 + Gint::hRGint 44.38 +TwoCenterTable: Kinetic 25.85 +TwoCenterTable: Overlap 25.85 +TwoCenterTable: Nonlocal 17.78 + meshball_pos 11.71 + GT::index2ucell 9.735 + GT::index2normal 8.676 + PW_B_K::gcar 7.836 + DensityMatrix::DMR 6.662 + DensityMatrix::DMK 5.606 + SLTK::Epd_atom_info 4.513 + Grid::AtomLink 4.245 + HamiltLCAO::hR 3.331 + HamiltLCAO::sR 2.989 + PW_B_K::gk2 2.612 + RealGauntTable 1.889 + FFT::grid 1.819 + Pot::veff_smooth 1.281 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Nov 17 16:54:50 2023 + Finish Time : Fri Nov 17 16:55:14 2023 + Total Time : 0 h 0 mins 24 secs diff --git a/examples/spin_polarized/FM/reference/scf.output.ref b/examples/spin_polarized/FM/reference/scf.output.ref new file mode 100644 index 0000000000..f2b2d9578e --- /dev/null +++ b/examples/spin_polarized/FM/reference/scf.output.ref @@ -0,0 +1,150 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Fri Nov 17 16:54:50 2023 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 12 * 12 * 12 + DONE(0.0674086 SEC) : SETUP UNITCELL + DONE(0.0809676 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS NBASE + 2 126 16 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe 4s2p2d1f-9au 27 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.0891906 SEC) : INIT PLANEWAVE + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.339872 SEC) : INIT SCF + ITER TMAG AMAG ETOT(eV) EDIFF(eV) DRHO TIME(s) + GE1 5.80e+00 5.81e+00 -6.438304e+03 0.000000e+00 1.313e-01 1.984e+00 + GE2 5.71e+00 5.73e+00 -6.440285e+03 -1.981164e+00 1.209e-01 1.653e+00 + GE3 4.88e+00 4.97e+00 -6.440799e+03 -5.143425e-01 3.095e-02 1.675e+00 + GE4 4.64e+00 4.74e+00 -6.440874e+03 -7.467846e-02 1.753e-02 1.662e+00 + GE5 4.49e+00 4.60e+00 -6.440850e+03 2.383509e-02 1.339e-02 1.653e+00 + GE6 3.87e+00 3.97e+00 -6.440930e+03 -7.957708e-02 4.720e-03 1.656e+00 + GE7 4.13e+00 4.23e+00 -6.440947e+03 -1.752233e-02 4.056e-03 1.676e+00 + GE8 4.09e+00 4.19e+00 -6.440949e+03 -1.770516e-03 3.151e-03 1.662e+00 + GE9 4.03e+00 4.12e+00 -6.440950e+03 -7.417345e-04 1.836e-03 1.658e+00 + GE10 3.96e+00 4.04e+00 -6.440951e+03 -1.541752e-03 3.189e-04 1.659e+00 + GE11 3.95e+00 4.04e+00 -6.440951e+03 -1.207204e-05 2.203e-04 1.661e+00 + GE12 3.94e+00 4.03e+00 -6.440951e+03 -8.604713e-06 1.045e-04 1.661e+00 + GE13 3.94e+00 4.03e+00 -6.440951e+03 -3.454040e-06 3.062e-05 1.657e+00 + GE14 3.94e+00 4.02e+00 -6.440951e+03 -7.205244e-07 2.837e-06 1.673e+00 +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 24.02 9 2.67 100.00 +Driver reading 0.03 1 0.03 0.13 +Input Init 0.02 1 0.02 0.09 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 23.99 1 23.99 99.87 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.00 1 0.00 0.02 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.01 1 0.01 0.03 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.09 1 0.09 0.38 +LCAO_Orbitals Read_Orbitals 0.09 1 0.09 0.38 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.04 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.01 9 0.00 0.02 +Sphbes Spherical_Bessel 0.03 6030 0.00 0.11 +ppcell_vl init_vloc 0.00 1 0.00 0.01 +Ions opt_ions 23.71 1 23.71 98.71 +ESolver_KS_LCAO Run 23.71 1 23.71 98.71 +ESolver_KS_LCAO beforescf 0.05 1 0.05 0.21 +ESolver_KS_LCAO beforesolver 0.04 1 0.04 0.17 +ESolver_KS_LCAO set_matrix_grid 0.02 1 0.02 0.09 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.02 1 0.02 0.08 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.02 +Record_adj for_2d 0.00 1 0.00 0.01 +Grid_Driver Find_atom 0.00 76 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.01 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.01 +PW_Basis_Sup recip2real 0.02 138 0.00 0.07 +PW_Basis_Sup gathers_scatterp 0.01 138 0.00 0.02 +Potential init_pot 0.01 1 0.01 0.03 +Potential update_from_charge 0.08 15 0.01 0.35 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.08 15 0.01 0.35 +H_Hartree_pw v_hartree 0.01 15 0.00 0.02 +PW_Basis_Sup real2recip 0.02 150 0.00 0.08 +PW_Basis_Sup gatherp_scatters 0.01 150 0.00 0.03 +PotXC cal_v_eff 0.08 15 0.01 0.33 +XC_Functional v_xc 0.08 15 0.01 0.33 +Potential interpolate_vrs 0.00 15 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 23.44 14 1.67 97.58 +HamiltLCAO updateHk 11.42 1764 0.01 47.53 +OperatorLCAO init 10.80 5292 0.00 44.94 +Veff contributeHR 10.02 28 0.36 41.73 +Gint_interface cal_gint 16.57 42 0.39 68.96 +Gint_interface cal_gint_vlocal 9.47 28 0.34 39.40 +Gint_Tools cal_psir_ylm 1.26 6048 0.00 5.23 +Gint_k transfer_pvpR 0.56 28 0.02 2.32 +OverlapNew calculate_SR 0.09 1 0.09 0.39 +OverlapNew contributeHk 0.52 1764 0.00 2.18 +EkineticNew contributeHR 0.09 28 0.00 0.40 +EkineticNew calculate_HR 0.09 1 0.09 0.39 +NonlocalNew contributeHR 0.08 28 0.00 0.31 +NonlocalNew calculate_HR 0.07 1 0.07 0.29 +OperatorLCAO contributeHk 0.59 1764 0.00 2.46 +HSolverLCAO hamiltSolvePsiK 3.90 1764 0.00 16.25 +DiagoElpa elpa_solve 3.33 1764 0.00 13.86 +ElecStateLCAO psiToRho 8.12 14 0.58 33.78 +elecstate cal_dm 0.07 14 0.01 0.31 +psiMulPsiMpi pdgemm 0.07 1764 0.00 0.29 +DensityMatrix cal_DMR 0.40 14 0.03 1.68 + Local_Orbital_wfc wfc_2d_to_grid 0.12 1890 0.00 0.50 +Gint transfer_DMR 0.23 14 0.02 0.94 +Gint_interface cal_gint_rho 7.10 14 0.51 29.56 +Charge_Mixing get_drho 0.00 14 0.00 0.00 +Charge mix_rho 0.00 13 0.00 0.02 +Charge Pulay_mixing 0.00 13 0.00 0.01 +HamiltLCAO updateSk 0.04 126 0.00 0.15 +ModuleIO write_istate_info 0.02 1 0.02 0.08 +------------------------------------------------------------------------------------ + + ---------------------------------------------------------- + + START Time : Fri Nov 17 16:54:50 2023 + FINISH Time : Fri Nov 17 16:55:14 2023 + TOTAL Time : 24 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/spin_polarized/FM/run.sh b/examples/spin_polarized/FM/run.sh new file mode 100644 index 0000000000..5a57ee041d --- /dev/null +++ b/examples/spin_polarized/FM/run.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV) +ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV) +ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV) + +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/mulliken.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job is failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/spin_polarized/FM_deltaspin/INPUT b/examples/spin_polarized/FM_deltaspin/INPUT new file mode 100644 index 0000000000..bc4154b5f1 --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +suffix ABACUS +calculation scf +ecutwfc 100 +scf_thr 1.0e-5 +scf_nmax 200 +out_chg 0 +smearing_method gaussian +smearing_sigma 0.07 +mixing_type pulay +mixing_ndim 10 +mixing_beta 0.1 +ks_solver genelpa +basis_type lcao +symmetry 0 +nspin 2 +out_mul true + +#deltaspin +sc_mag_switch 1 +decay_grad_switch 0 +sc_thr 1e-10 +nsc 100 +nsc_min 2 +sc_file sc.json +alpha_trial 0.01 +sccut 3 diff --git a/examples/spin_polarized/FM_deltaspin/KPT b/examples/spin_polarized/FM_deltaspin/KPT new file mode 100644 index 0000000000..abc57daebe --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +5 5 5 0 0 0 diff --git a/examples/spin_polarized/FM_deltaspin/STRU b/examples/spin_polarized/FM_deltaspin/STRU new file mode 100644 index 0000000000..3ae618f1a2 --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Fe 55.845 Fe_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Fe_gga_9au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS + 2.8328152400000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 2.8328152400000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 2.8328152400000000 +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 +0.0 0.0 0.0 mag 5 +0.5 0.5 0.5 mag 5 diff --git a/examples/spin_polarized/FM_deltaspin/reference/mulliken.txt.ref b/examples/spin_polarized/FM_deltaspin/reference/mulliken.txt.ref new file mode 100644 index 0000000000..352cd929d2 --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin/reference/mulliken.txt.ref @@ -0,0 +1,96 @@ +STEP: 0 +CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM + Total charge of spin 1: 17.19 + Total charge of spin 2: 12.75 + Total charge: 29.94 +Decomposed Mulliken populations +0 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2426 0.2642 0.5068 -0.02166 + sum over m 0.2426 0.2642 0.5068 -0.02166 +s 1 0.8916 0.8962 1.788 -0.004563 + sum over m 0.8916 0.8962 1.788 -0.004563 +s 2 0.01329 0.02935 0.04264 -0.01606 + sum over m 0.01329 0.02935 0.04264 -0.01606 +s 3 -0.0004633 0.0002128 -0.0002505 -0.0006761 + sum over m -0.0004633 0.0002128 -0.0002505 -0.0006761 + sum over m+zeta 1.147 1.19 2.337 -0.04297 +pz 0 1.001 1.003 2.005 -0.0018 +px 0 1.001 1.003 2.005 -0.0018 +py 0 1.001 1.003 2.005 -0.0018 + sum over m 3.004 3.01 6.014 -0.0054 +pz 1 0.01336 0.01658 0.02994 -0.003217 +px 1 0.01336 0.01658 0.02994 -0.003217 +py 1 0.01336 0.01658 0.02994 -0.003217 + sum over m 0.04009 0.04974 0.08983 -0.009651 + sum over m+zeta 3.045 3.06 6.104 -0.01505 +dz^2 0 0.9355 0.3059 1.241 0.6296 +dxz 0 0.848 0.5032 1.351 0.3448 +dyz 0 0.848 0.5032 1.351 0.3448 +dx^2-y^2 0 0.9355 0.3059 1.241 0.6296 +dxy 0 0.848 0.5032 1.351 0.3448 + sum over m 4.415 2.121 6.536 2.294 +dz^2 1 -0.003129 0.0009068 -0.002222 -0.004036 +dxz 1 -0.001154 0.0007408 -0.0004135 -0.001895 +dyz 1 -0.001154 0.0007408 -0.0004135 -0.001895 +dx^2-y^2 1 -0.003129 0.0009068 -0.002222 -0.004036 +dxy 1 -0.001154 0.0007408 -0.0004135 -0.001895 + sum over m -0.009721 0.004036 -0.005685 -0.01376 + sum over m+zeta 4.405 2.125 6.531 2.28 +fz^3 0 -0.0002126 -7.658e-06 -0.0002202 -0.0002049 +fxz^2 0 -5.056e-05 -0.000135 -0.0001855 8.443e-05 +fyz^2 0 -5.056e-05 -0.000135 -0.0001855 8.443e-05 +fzx^2-zy^2 0 4.666e-05 -0.0002114 -0.0001647 0.000258 +fxyz 0 0.0002042 0.0002081 0.0004123 -3.952e-06 +fx^3-3*xy^2 0 -0.0001154 -8.406e-05 -0.0001994 -3.131e-05 +f3yx^2-y^3 0 -0.0001154 -8.406e-05 -0.0001994 -3.131e-05 + sum over m -0.0002936 -0.000449 -0.0007426 0.0001554 + sum over m+zeta -0.0002936 -0.000449 -0.0007426 0.0001554 +Total Charge on atom: Fe 14.97 +Total Magnetism on atom: Fe 2.222 + + +1 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2426 0.2642 0.5068 -0.02166 + sum over m 0.2426 0.2642 0.5068 -0.02166 +s 1 0.8916 0.8962 1.788 -0.004563 + sum over m 0.8916 0.8962 1.788 -0.004563 +s 2 0.01329 0.02935 0.04264 -0.01606 + sum over m 0.01329 0.02935 0.04264 -0.01606 +s 3 -0.0004633 0.0002128 -0.0002505 -0.0006761 + sum over m -0.0004633 0.0002128 -0.0002505 -0.0006761 + sum over m+zeta 1.147 1.19 2.337 -0.04297 +pz 0 1.001 1.003 2.005 -0.0018 +px 0 1.001 1.003 2.005 -0.0018 +py 0 1.001 1.003 2.005 -0.0018 + sum over m 3.004 3.01 6.014 -0.0054 +pz 1 0.01336 0.01658 0.02994 -0.003217 +px 1 0.01336 0.01658 0.02994 -0.003217 +py 1 0.01336 0.01658 0.02994 -0.003217 + sum over m 0.04009 0.04974 0.08983 -0.009651 + sum over m+zeta 3.045 3.06 6.104 -0.01505 +dz^2 0 0.9355 0.3059 1.241 0.6296 +dxz 0 0.848 0.5032 1.351 0.3448 +dyz 0 0.848 0.5032 1.351 0.3448 +dx^2-y^2 0 0.9355 0.3059 1.241 0.6296 +dxy 0 0.848 0.5032 1.351 0.3448 + sum over m 4.415 2.121 6.536 2.294 +dz^2 1 -0.003129 0.0009068 -0.002222 -0.004036 +dxz 1 -0.001154 0.0007408 -0.0004135 -0.001895 +dyz 1 -0.001154 0.0007408 -0.0004135 -0.001895 +dx^2-y^2 1 -0.003129 0.0009068 -0.002222 -0.004036 +dxy 1 -0.001154 0.0007408 -0.0004135 -0.001895 + sum over m -0.009721 0.004036 -0.005685 -0.01376 + sum over m+zeta 4.405 2.125 6.531 2.28 +fz^3 0 -0.0002126 -7.658e-06 -0.0002202 -0.0002049 +fxz^2 0 -5.056e-05 -0.000135 -0.0001855 8.443e-05 +fyz^2 0 -5.056e-05 -0.000135 -0.0001855 8.443e-05 +fzx^2-zy^2 0 4.666e-05 -0.0002114 -0.0001647 0.000258 +fxyz 0 0.0002042 0.0002081 0.0004123 -3.952e-06 +fx^3-3*xy^2 0 -0.0001154 -8.406e-05 -0.0001994 -3.131e-05 +f3yx^2-y^3 0 -0.0001154 -8.406e-05 -0.0001994 -3.131e-05 + sum over m -0.0002936 -0.000449 -0.0007426 0.0001554 + sum over m+zeta -0.0002936 -0.000449 -0.0007426 0.0001554 +Total Charge on atom: Fe 14.97 +Total Magnetism on atom: Fe 2.222 + + diff --git a/examples/spin_polarized/FM_deltaspin/reference/running_scf.log.ref b/examples/spin_polarized/FM_deltaspin/reference/running_scf.log.ref new file mode 100644 index 0000000000..1cd7e0d574 --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin/reference/running_scf.log.ref @@ -0,0 +1,5374 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Start Time is Fri Nov 17 17:00:25 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 16 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = Fe + L=0, number of zeta = 4 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 2 + magnetization of element 1 = 5 + + TOTAL ATOM NUMBER = 2 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.0000000000 0.0000000000 0.0000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 + + The readin total magnetization is 10 + + Volume (Bohr^3) = 153.409 + Volume (A^3) = 22.7329 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +2.83282 +0 +0 + +0 +2.83282 +0 + +0 +0 +2.83282 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.353006 -0 +0 + -0 +0.353006 -0 + +0 -0 +0.353006 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Fe_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 16 + lmax = 2 + number of zeta = 0 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 0 + NLOCAL = 54 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + fft grid for charge/potential = [ 36, 36, 36 ] + fft grid division = [ 3, 3, 3 ] + big fft grid for charge/potential = [ 12, 12, 12 ] + nbxx = 144 + nrxx = 3888 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 20719 + number of sticks = 917 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 56 1296 + 2 56 1296 + 3 56 1296 + 4 57 1295 + 5 57 1295 + 6 57 1295 + 7 57 1295 + 8 59 1295 + 9 59 1295 + 10 58 1294 + 11 58 1294 + 12 58 1294 + 13 58 1294 + 14 57 1295 + 15 57 1295 + 16 57 1295 + --------------- sum ------------------- + 16 917 20719 + number of |g| = 202 + max |g| = 36.1378 + min |g| = 0.124613 + + SETUP THE ELECTRONS NUMBER + electron number of element Fe = 16 + total electron number of element Fe = 32 + AUTOSET number of electrons: = 32 + DONE : SETUP UNITCELL Time : 0.0810265 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 2 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 125 + nkstot_ibz = 63 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 0.008 0 + 2 -0.2 0 0 0.016 1 + 3 -0.4 0 0 0.016 2 + 4 0 -0.2 0 0.016 5 + 5 -0.2 -0.2 0 0.016 6 + 6 -0.4 -0.2 0 0.016 7 + 7 0.4 -0.2 0 0.016 8 + 8 0.2 -0.2 0 0.016 9 + 9 0 -0.4 0 0.016 10 + 10 -0.2 -0.4 0 0.016 11 + 11 -0.4 -0.4 0 0.016 12 + 12 0.4 -0.4 0 0.016 13 + 13 0.2 -0.4 0 0.016 14 + 14 0 0 -0.2 0.016 25 + 15 -0.2 0 -0.2 0.016 26 + 16 -0.4 0 -0.2 0.016 27 + 17 0.4 0 -0.2 0.016 28 + 18 0.2 0 -0.2 0.016 29 + 19 0 -0.2 -0.2 0.016 30 + 20 -0.2 -0.2 -0.2 0.016 31 + 21 -0.4 -0.2 -0.2 0.016 32 + 22 0.4 -0.2 -0.2 0.016 33 + 23 0.2 -0.2 -0.2 0.016 34 + 24 0 -0.4 -0.2 0.016 35 + 25 -0.2 -0.4 -0.2 0.016 36 + 26 -0.4 -0.4 -0.2 0.016 37 + 27 0.4 -0.4 -0.2 0.016 38 + 28 0.2 -0.4 -0.2 0.016 39 + 29 0 0.4 -0.2 0.016 40 + 30 -0.2 0.4 -0.2 0.016 41 + 31 -0.4 0.4 -0.2 0.016 42 + 32 0.4 0.4 -0.2 0.016 43 + 33 0.2 0.4 -0.2 0.016 44 + 34 0 0.2 -0.2 0.016 45 + 35 -0.2 0.2 -0.2 0.016 46 + 36 -0.4 0.2 -0.2 0.016 47 + 37 0.4 0.2 -0.2 0.016 48 + 38 0.2 0.2 -0.2 0.016 49 + 39 0 0 -0.4 0.016 50 + 40 -0.2 0 -0.4 0.016 51 + 41 -0.4 0 -0.4 0.016 52 + 42 0.4 0 -0.4 0.016 53 + 43 0.2 0 -0.4 0.016 54 + 44 0 -0.2 -0.4 0.016 55 + 45 -0.2 -0.2 -0.4 0.016 56 + 46 -0.4 -0.2 -0.4 0.016 57 + 47 0.4 -0.2 -0.4 0.016 58 + 48 0.2 -0.2 -0.4 0.016 59 + 49 0 -0.4 -0.4 0.016 60 + 50 -0.2 -0.4 -0.4 0.016 61 + 51 -0.4 -0.4 -0.4 0.016 62 + 52 0.4 -0.4 -0.4 0.016 63 + 53 0.2 -0.4 -0.4 0.016 64 + 54 0 0.4 -0.4 0.016 65 + 55 -0.2 0.4 -0.4 0.016 66 + 56 -0.4 0.4 -0.4 0.016 67 + 57 0.4 0.4 -0.4 0.016 68 + 58 0.2 0.4 -0.4 0.016 69 + 59 0 0.2 -0.4 0.016 70 + 60 -0.2 0.2 -0.4 0.016 71 + 61 -0.4 0.2 -0.4 0.016 72 + 62 0.4 0.2 -0.4 0.016 73 + 63 0.2 0.2 -0.4 0.016 74 + nkstot now = 63 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + + k-point number in this process = 63 + minimum distributed K point number = 63 + nks(nspin=2) = 126 + nkstot(nspin=2) = 126 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.0706011 0 0 0.016 + 3 -0.141202 0 0 0.016 + 4 0 -0.0706011 0 0.016 + 5 -0.0706011 -0.0706011 0 0.016 + 6 -0.141202 -0.0706011 0 0.016 + 7 0.141202 -0.0706011 0 0.016 + 8 0.0706011 -0.0706011 0 0.016 + 9 0 -0.141202 0 0.016 + 10 -0.0706011 -0.141202 0 0.016 + 11 -0.141202 -0.141202 0 0.016 + 12 0.141202 -0.141202 0 0.016 + 13 0.0706011 -0.141202 0 0.016 + 14 0 0 -0.0706011 0.016 + 15 -0.0706011 0 -0.0706011 0.016 + 16 -0.141202 0 -0.0706011 0.016 + 17 0.141202 0 -0.0706011 0.016 + 18 0.0706011 0 -0.0706011 0.016 + 19 0 -0.0706011 -0.0706011 0.016 + 20 -0.0706011 -0.0706011 -0.0706011 0.016 + 21 -0.141202 -0.0706011 -0.0706011 0.016 + 22 0.141202 -0.0706011 -0.0706011 0.016 + 23 0.0706011 -0.0706011 -0.0706011 0.016 + 24 0 -0.141202 -0.0706011 0.016 + 25 -0.0706011 -0.141202 -0.0706011 0.016 + 26 -0.141202 -0.141202 -0.0706011 0.016 + 27 0.141202 -0.141202 -0.0706011 0.016 + 28 0.0706011 -0.141202 -0.0706011 0.016 + 29 0 0.141202 -0.0706011 0.016 + 30 -0.0706011 0.141202 -0.0706011 0.016 + 31 -0.141202 0.141202 -0.0706011 0.016 + 32 0.141202 0.141202 -0.0706011 0.016 + 33 0.0706011 0.141202 -0.0706011 0.016 + 34 0 0.0706011 -0.0706011 0.016 + 35 -0.0706011 0.0706011 -0.0706011 0.016 + 36 -0.141202 0.0706011 -0.0706011 0.016 + 37 0.141202 0.0706011 -0.0706011 0.016 + 38 0.0706011 0.0706011 -0.0706011 0.016 + 39 0 0 -0.141202 0.016 + 40 -0.0706011 0 -0.141202 0.016 + 41 -0.141202 0 -0.141202 0.016 + 42 0.141202 0 -0.141202 0.016 + 43 0.0706011 0 -0.141202 0.016 + 44 0 -0.0706011 -0.141202 0.016 + 45 -0.0706011 -0.0706011 -0.141202 0.016 + 46 -0.141202 -0.0706011 -0.141202 0.016 + 47 0.141202 -0.0706011 -0.141202 0.016 + 48 0.0706011 -0.0706011 -0.141202 0.016 + 49 0 -0.141202 -0.141202 0.016 + 50 -0.0706011 -0.141202 -0.141202 0.016 + 51 -0.141202 -0.141202 -0.141202 0.016 + 52 0.141202 -0.141202 -0.141202 0.016 + 53 0.0706011 -0.141202 -0.141202 0.016 + 54 0 0.141202 -0.141202 0.016 + 55 -0.0706011 0.141202 -0.141202 0.016 + 56 -0.141202 0.141202 -0.141202 0.016 + 57 0.141202 0.141202 -0.141202 0.016 + 58 0.0706011 0.141202 -0.141202 0.016 + 59 0 0.0706011 -0.141202 0.016 + 60 -0.0706011 0.0706011 -0.141202 0.016 + 61 -0.141202 0.0706011 -0.141202 0.016 + 62 0.141202 0.0706011 -0.141202 0.016 + 63 0.0706011 0.0706011 -0.141202 0.016 + 64 0 0 0 0.008 + 65 -0.0706011 0 0 0.016 + 66 -0.141202 0 0 0.016 + 67 0 -0.0706011 0 0.016 + 68 -0.0706011 -0.0706011 0 0.016 + 69 -0.141202 -0.0706011 0 0.016 + 70 0.141202 -0.0706011 0 0.016 + 71 0.0706011 -0.0706011 0 0.016 + 72 0 -0.141202 0 0.016 + 73 -0.0706011 -0.141202 0 0.016 + 74 -0.141202 -0.141202 0 0.016 + 75 0.141202 -0.141202 0 0.016 + 76 0.0706011 -0.141202 0 0.016 + 77 0 0 -0.0706011 0.016 + 78 -0.0706011 0 -0.0706011 0.016 + 79 -0.141202 0 -0.0706011 0.016 + 80 0.141202 0 -0.0706011 0.016 + 81 0.0706011 0 -0.0706011 0.016 + 82 0 -0.0706011 -0.0706011 0.016 + 83 -0.0706011 -0.0706011 -0.0706011 0.016 + 84 -0.141202 -0.0706011 -0.0706011 0.016 + 85 0.141202 -0.0706011 -0.0706011 0.016 + 86 0.0706011 -0.0706011 -0.0706011 0.016 + 87 0 -0.141202 -0.0706011 0.016 + 88 -0.0706011 -0.141202 -0.0706011 0.016 + 89 -0.141202 -0.141202 -0.0706011 0.016 + 90 0.141202 -0.141202 -0.0706011 0.016 + 91 0.0706011 -0.141202 -0.0706011 0.016 + 92 0 0.141202 -0.0706011 0.016 + 93 -0.0706011 0.141202 -0.0706011 0.016 + 94 -0.141202 0.141202 -0.0706011 0.016 + 95 0.141202 0.141202 -0.0706011 0.016 + 96 0.0706011 0.141202 -0.0706011 0.016 + 97 0 0.0706011 -0.0706011 0.016 + 98 -0.0706011 0.0706011 -0.0706011 0.016 + 99 -0.141202 0.0706011 -0.0706011 0.016 + 100 0.141202 0.0706011 -0.0706011 0.016 + 101 0.0706011 0.0706011 -0.0706011 0.016 + 102 0 0 -0.141202 0.016 + 103 -0.0706011 0 -0.141202 0.016 + 104 -0.141202 0 -0.141202 0.016 + 105 0.141202 0 -0.141202 0.016 + 106 0.0706011 0 -0.141202 0.016 + 107 0 -0.0706011 -0.141202 0.016 + 108 -0.0706011 -0.0706011 -0.141202 0.016 + 109 -0.141202 -0.0706011 -0.141202 0.016 + 110 0.141202 -0.0706011 -0.141202 0.016 + 111 0.0706011 -0.0706011 -0.141202 0.016 + 112 0 -0.141202 -0.141202 0.016 + 113 -0.0706011 -0.141202 -0.141202 0.016 + 114 -0.141202 -0.141202 -0.141202 0.016 + 115 0.141202 -0.141202 -0.141202 0.016 + 116 0.0706011 -0.141202 -0.141202 0.016 + 117 0 0.141202 -0.141202 0.016 + 118 -0.0706011 0.141202 -0.141202 0.016 + 119 -0.141202 0.141202 -0.141202 0.016 + 120 0.141202 0.141202 -0.141202 0.016 + 121 0.0706011 0.141202 -0.141202 0.016 + 122 0 0.0706011 -0.141202 0.016 + 123 -0.0706011 0.0706011 -0.141202 0.016 + 124 -0.141202 0.0706011 -0.141202 0.016 + 125 0.141202 0.0706011 -0.141202 0.016 + 126 0.0706011 0.0706011 -0.141202 0.016 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + 64 0 0 0 0.008 + 65 -0.2 0 0 0.016 + 66 -0.4 0 0 0.016 + 67 0 -0.2 0 0.016 + 68 -0.2 -0.2 0 0.016 + 69 -0.4 -0.2 0 0.016 + 70 0.4 -0.2 0 0.016 + 71 0.2 -0.2 0 0.016 + 72 0 -0.4 0 0.016 + 73 -0.2 -0.4 0 0.016 + 74 -0.4 -0.4 0 0.016 + 75 0.4 -0.4 0 0.016 + 76 0.2 -0.4 0 0.016 + 77 0 0 -0.2 0.016 + 78 -0.2 0 -0.2 0.016 + 79 -0.4 0 -0.2 0.016 + 80 0.4 0 -0.2 0.016 + 81 0.2 0 -0.2 0.016 + 82 0 -0.2 -0.2 0.016 + 83 -0.2 -0.2 -0.2 0.016 + 84 -0.4 -0.2 -0.2 0.016 + 85 0.4 -0.2 -0.2 0.016 + 86 0.2 -0.2 -0.2 0.016 + 87 0 -0.4 -0.2 0.016 + 88 -0.2 -0.4 -0.2 0.016 + 89 -0.4 -0.4 -0.2 0.016 + 90 0.4 -0.4 -0.2 0.016 + 91 0.2 -0.4 -0.2 0.016 + 92 0 0.4 -0.2 0.016 + 93 -0.2 0.4 -0.2 0.016 + 94 -0.4 0.4 -0.2 0.016 + 95 0.4 0.4 -0.2 0.016 + 96 0.2 0.4 -0.2 0.016 + 97 0 0.2 -0.2 0.016 + 98 -0.2 0.2 -0.2 0.016 + 99 -0.4 0.2 -0.2 0.016 + 100 0.4 0.2 -0.2 0.016 + 101 0.2 0.2 -0.2 0.016 + 102 0 0 -0.4 0.016 + 103 -0.2 0 -0.4 0.016 + 104 -0.4 0 -0.4 0.016 + 105 0.4 0 -0.4 0.016 + 106 0.2 0 -0.4 0.016 + 107 0 -0.2 -0.4 0.016 + 108 -0.2 -0.2 -0.4 0.016 + 109 -0.4 -0.2 -0.4 0.016 + 110 0.4 -0.2 -0.4 0.016 + 111 0.2 -0.2 -0.4 0.016 + 112 0 -0.4 -0.4 0.016 + 113 -0.2 -0.4 -0.4 0.016 + 114 -0.4 -0.4 -0.4 0.016 + 115 0.4 -0.4 -0.4 0.016 + 116 0.2 -0.4 -0.4 0.016 + 117 0 0.4 -0.4 0.016 + 118 -0.2 0.4 -0.4 0.016 + 119 -0.4 0.4 -0.4 0.016 + 120 0.4 0.4 -0.4 0.016 + 121 0.2 0.4 -0.4 0.016 + 122 0 0.2 -0.4 0.016 + 123 -0.2 0.2 -0.4 0.016 + 124 -0.4 0.2 -0.4 0.016 + 125 0.4 0.2 -0.4 0.016 + 126 0.2 0.2 -0.4 0.016 + DONE : INIT K-POINTS Time : 0.0944417 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 100 + fft grid for wave functions = [ 36, 36, 36 ] + number of plane waves = 3239 + number of sticks = 261 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 16 202 + 2 16 202 + 3 16 204 + 4 16 202 + 5 16 202 + 6 16 202 + 7 16 202 + 8 16 202 + 9 16 202 + 10 16 202 + 11 16 202 + 12 17 203 + 13 17 203 + 14 17 203 + 15 17 203 + 16 17 203 + --------------- sum ------------------- + 16 261 3239 + DONE : INIT PLANEWAVE Time : 0.0996721 (SEC) + + occupied bands = 16 + NLOCAL = 54 + NBANDS = 32 + NBANDS = 32 + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: Fe_gga_9au_100Ry_4s2p2d1f.orb + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 1005 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 901 0.01 9 1 1 + 2 0 1 901 0.01 9 1 1 + 3 0 2 901 0.01 9 1 1 + 4 0 3 901 0.01 9 1 1 + 5 1 0 901 0.01 9 1 1 + 6 1 1 901 0.01 9 1 1 + 7 2 0 901 0.01 9 1 1 + 8 2 1 901 0.01 9 1 1 + 9 3 0 901 0.01 9 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 6 + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + global2local_row dimension = 54 + global2local_col dimension = 54 + nloc = 196 + + ------------------------------------------- + SELF-CONSISTENT + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 9 + longest nonlocal projector rcut (Bohr) = 2.16 + searching radius is (Bohr)) = 22.3 + searching radius unit is (Bohr)) = 1.89 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 36, 36, 36 ] + big cell numbers in grid = [ 12, 12, 12 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 21, 21, 21 ] + dimension of extened grid = [ 55, 55, 55 ] + UnitCellTotal = 125 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 54 + ParaV.nnr = 36162 + nnrg = 482598 + + Warning_Memory_Consuming allocated: Gint::DMRGint 7.4 MB + + Warning_Memory_Consuming allocated: pvpR_reduced 7.36 MB + nnrg_last = 0 + nnrg_now = 482598 + + Warning_Memory_Consuming allocated: LOC::DM_R 7.36 MB + init_chg = atomic + DONE : INIT SCF Time : 0.376989 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + total magnetism (Bohr mag/cell) = 5.79892 + absolute magnetism (Bohr mag/cell) = 5.81042 + nelec for spin up = 18.8995 + nelec for spin down = 13.1005 + + Density error is 0.131285134455 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.2064186818 -6438.3036242462 +E_Harris -473.1743350808 -6437.8671044596 +E_Fermi 1.5004036099 20.4140383951 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + total magnetism (Bohr mag/cell) = 3.96281 + absolute magnetism (Bohr mag/cell) = 4.15492 + nelec for spin up = 17.9814 + nelec for spin down = 14.0186 + + Density error is 0.175533675828 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.0319882151 -6435.9303759937 +E_Harris -475.9945173572 -6476.2376528179 +E_Fermi 1.4662060077 19.9487561459 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + total magnetism (Bohr mag/cell) = 4.00309 + absolute magnetism (Bohr mag/cell) = 4.19815 + nelec for spin up = 18.0015 + nelec for spin down = 13.9985 + + Density error is 0.215909790421 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3931238845 -6440.8438788492 +E_Harris -476.4252187965 -6482.0976465289 +E_Fermi 1.4961536869 20.3562152257 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + total magnetism (Bohr mag/cell) = 3.89499 + absolute magnetism (Bohr mag/cell) = 4.01063 + nelec for spin up = 17.9475 + nelec for spin down = 14.0525 + + Density error is 0.0275246765323 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3871239998 -6440.7622462294 +E_Harris -475.0735818587 -6463.7076825472 +E_Fermi 1.3658446870 18.5832703256 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + total magnetism (Bohr mag/cell) = 3.94915 + absolute magnetism (Bohr mag/cell) = 4.05076 + nelec for spin up = 17.9746 + nelec for spin down = 14.0254 + + Density error is 0.020725516325 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3943167975 -6440.8601092626 +E_Harris -472.4787344683 -6428.4029725974 +E_Fermi 1.4504939050 19.7349820218 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + total magnetism (Bohr mag/cell) = 3.93026 + absolute magnetism (Bohr mag/cell) = 4.03207 + nelec for spin up = 17.9651 + nelec for spin down = 14.0349 + + Density error is 0.00453524479985 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4013734191 -6440.9561195260 +E_Harris -474.9855516523 -6462.5099701440 +E_Fermi 1.4110958164 19.1989435270 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + total magnetism (Bohr mag/cell) = 3.93752 + absolute magnetism (Bohr mag/cell) = 4.02137 + nelec for spin up = 17.9688 + nelec for spin down = 14.0312 + + Density error is 0.00390989407031 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4010906702 -6440.9522725299 +E_Harris -473.1096810127 -6436.9874407357 +E_Fermi 1.4060907455 19.1308460433 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + total magnetism (Bohr mag/cell) = 3.94077 + absolute magnetism (Bohr mag/cell) = 4.02876 + nelec for spin up = 17.9704 + nelec for spin down = 14.0296 + + Density error is 0.00288771299841 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4006980425 -6440.9469305554 +E_Harris -473.2741437065 -6439.2250704791 +E_Fermi 1.4179917690 19.2927677761 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + total magnetism (Bohr mag/cell) = 3.93914 + absolute magnetism (Bohr mag/cell) = 4.02485 + nelec for spin up = 17.9696 + nelec for spin down = 14.0304 + + Density error is 0.000468342133837 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4010637097 -6440.9519057131 +E_Harris -473.6074184968 -6443.7595066274 +E_Fermi 1.4119760683 19.2109199681 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + total magnetism (Bohr mag/cell) = 3.93976 + absolute magnetism (Bohr mag/cell) = 4.02515 + nelec for spin up = 17.9699 + nelec for spin down = 14.0301 + + Density error is 0.00010395073055 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4009878450 -6440.9508735211 +E_Harris -473.3705055789 -6440.5361410135 +E_Fermi 1.4129383951 19.2240130963 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + total magnetism (Bohr mag/cell) = 3.93967 + absolute magnetism (Bohr mag/cell) = 4.02521 + nelec for spin up = 17.9698 + nelec for spin down = 14.0302 + + Density error is 6.24988956835e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4009940259 -6440.9509576159 +E_Harris -473.4108828452 -6441.0855019053 +E_Fermi 1.4128719645 19.2231092622 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + total magnetism (Bohr mag/cell) = 3.9396 + absolute magnetism (Bohr mag/cell) = 4.02524 + nelec for spin up = 17.9698 + nelec for spin down = 14.0302 + + Density error is 4.10537525197e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.4009993946 -6440.9510306611 +E_Harris -473.4061591964 -6441.0212333667 +E_Fermi 1.4128101128 19.2222677262 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + total magnetism (Bohr mag/cell) = 3.93949 + absolute magnetism (Bohr mag/cell) = 4.02533 + nelec for spin up = 17.9697 + nelec for spin down = 14.0303 + + Density error is 1.1338767972e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -473.4010063317 -6440.9511250455 +E_KS(sigma->0) -473.3586517388 -6440.3748612449 +E_Harris -473.4024205171 -6440.9703660252 +E_band -30.1070005349 -409.6267569642 +E_one_elec -185.5249986419 -2524.1971029723 +E_Hartree 110.3747671565 1501.7257487516 +E_xc -50.0991313217 -681.6336508260 +E_Ewald -348.0669522816 -4735.6938365232 +E_entropy(-TS) -0.0847091859 -1.1525276012 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi 1.4127727779 19.2217597581 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -6440.951125 eV + EFERMI = 19.221759758 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 2 +SPIN UP : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -68.9576 0.00800000 + 2 -68.8197 0.00800000 + 3 -35.1462 0.00800000 + 4 -35.1462 0.00800000 + 5 -35.1462 0.00800000 + 6 -34.8527 0.00800000 + 7 -34.8527 0.00800000 + 8 -34.8527 0.00800000 + 9 10.6121 0.00800000 + 10 14.2081 0.00800000 + 11 14.2081 0.00800000 + 12 16.8002 0.00799871 + 13 16.8002 0.00799871 + 14 16.8002 0.00799871 + 15 18.0463 0.00767638 + 16 18.0463 0.00767638 + 17 19.2852 0.00369969 + 18 19.2852 0.00369969 + 19 19.2852 0.00369969 + 20 29.5090 0.00000 + 21 29.5090 0.00000 + 22 29.5090 0.00000 + 23 39.8782 0.00000 + 24 39.8782 0.00000 + 25 40.6655 0.00000 + 26 52.8210 0.00000 + 27 52.8210 0.00000 + 28 52.8210 0.00000 + 29 54.1368 0.00000 + 30 54.1368 0.00000 + 31 54.1368 0.00000 + 32 65.3391 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -68.9424 0.0160000 + 2 -68.8309 0.0160000 + 3 -35.1409 0.0160000 + 4 -35.1166 0.0160000 + 5 -35.1166 0.0160000 + 6 -34.9026 0.0160000 + 7 -34.8792 0.0160000 + 8 -34.8792 0.0160000 + 9 11.4223 0.0160000 + 10 14.5346 0.0160000 + 11 14.5556 0.0160000 + 12 16.8070 0.0159973 + 13 16.8070 0.0159973 + 14 17.0251 0.0159911 + 15 17.6710 0.0158296 + 16 18.1976 0.0149735 + 17 18.6556 0.0127958 + 18 18.6556 0.0127958 + 19 19.0316 0.00977910 + 20 25.3492 0.00000 + 21 31.2634 0.00000 + 22 31.2634 0.00000 + 23 40.2805 0.00000 + 24 40.6336 0.00000 + 25 46.8300 0.00000 + 26 48.9649 0.00000 + 27 48.9649 0.00000 + 28 49.1338 0.00000 + 29 49.7716 0.00000 + 30 55.5262 0.00000 + 31 55.5262 0.00000 + 32 66.2688 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -68.9050 0.0160000 + 2 -68.8624 0.0160000 + 3 -35.1033 0.0160000 + 4 -35.0410 0.0160000 + 5 -35.0410 0.0160000 + 6 -35.0115 0.0160000 + 7 -34.9503 0.0160000 + 8 -34.9503 0.0160000 + 9 13.4605 0.0160000 + 10 14.8492 0.0160000 + 11 15.4904 0.0160000 + 12 16.6861 0.0159987 + 13 16.9937 0.0159925 + 14 16.9937 0.0159925 + 15 17.6251 0.0158580 + 16 17.6304 0.0158550 + 17 17.6304 0.0158550 + 18 18.3902 0.0142648 + 19 18.6993 0.0124967 + 20 20.7629 0.000176919 + 21 35.6698 0.00000 + 22 35.6698 0.00000 + 23 41.6460 0.00000 + 24 41.6963 0.00000 + 25 41.8826 0.00000 + 26 41.8826 0.00000 + 27 44.3264 0.00000 + 28 45.1022 0.00000 + 29 59.5392 0.00000 + 30 61.9386 0.00000 + 31 61.9386 0.00000 + 32 69.0216 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -68.9424 0.0160000 + 2 -68.8309 0.0160000 + 3 -35.1409 0.0160000 + 4 -35.1166 0.0160000 + 5 -35.1166 0.0160000 + 6 -34.9026 0.0160000 + 7 -34.8792 0.0160000 + 8 -34.8792 0.0160000 + 9 11.4223 0.0160000 + 10 14.5346 0.0160000 + 11 14.5556 0.0160000 + 12 16.8070 0.0159973 + 13 16.8070 0.0159973 + 14 17.0251 0.0159911 + 15 17.6710 0.0158296 + 16 18.1976 0.0149735 + 17 18.6556 0.0127958 + 18 18.6556 0.0127958 + 19 19.0316 0.00977910 + 20 25.3492 0.00000 + 21 31.2634 0.00000 + 22 31.2634 0.00000 + 23 40.2805 0.00000 + 24 40.6336 0.00000 + 25 46.8300 0.00000 + 26 48.9649 0.00000 + 27 48.9649 0.00000 + 28 49.1338 0.00000 + 29 49.7716 0.00000 + 30 55.5262 0.00000 + 31 55.5262 0.00000 + 32 66.2688 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -68.9297 0.0160000 + 2 -68.8396 0.0160000 + 3 -35.1864 0.0160000 + 4 -35.0923 0.0160000 + 5 -35.0459 0.0160000 + 6 -34.9946 0.0160000 + 7 -34.9003 0.0160000 + 8 -34.8524 0.0160000 + 9 12.1600 0.0160000 + 10 14.7380 0.0160000 + 11 14.9540 0.0160000 + 12 16.3992 0.0159998 + 13 16.6744 0.0159988 + 14 17.6410 0.0158487 + 15 17.7387 0.0157788 + 16 17.8470 0.0156703 + 17 18.0957 0.0152440 + 18 18.1327 0.0151531 + 19 19.3769 0.00654233 + 20 25.8566 0.00000 + 21 27.5653 0.00000 + 22 32.6354 0.00000 + 23 40.5599 0.00000 + 24 41.3674 0.00000 + 25 46.2352 0.00000 + 26 47.2771 0.00000 + 27 47.6802 0.00000 + 28 47.8400 0.00000 + 29 53.6402 0.00000 + 30 54.5662 0.00000 + 31 57.4067 0.00000 + 32 65.9728 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -68.9297 0.0160000 + 2 -68.8396 0.0160000 + 3 -35.1864 0.0160000 + 4 -35.0923 0.0160000 + 5 -35.0459 0.0160000 + 6 -34.9946 0.0160000 + 7 -34.9003 0.0160000 + 8 -34.8524 0.0160000 + 9 12.1600 0.0160000 + 10 14.7380 0.0160000 + 11 14.9540 0.0160000 + 12 16.3992 0.0159998 + 13 16.6744 0.0159988 + 14 17.6410 0.0158487 + 15 17.7387 0.0157788 + 16 17.8470 0.0156703 + 17 18.0957 0.0152440 + 18 18.1327 0.0151531 + 19 19.3769 0.00654233 + 20 25.8566 0.00000 + 21 27.5653 0.00000 + 22 32.6354 0.00000 + 23 40.5599 0.00000 + 24 41.3674 0.00000 + 25 46.2352 0.00000 + 26 47.2771 0.00000 + 27 47.6802 0.00000 + 28 47.8400 0.00000 + 29 53.6402 0.00000 + 30 54.5662 0.00000 + 31 57.4067 0.00000 + 32 65.9728 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -68.9050 0.0160000 + 2 -68.8624 0.0160000 + 3 -35.1033 0.0160000 + 4 -35.0410 0.0160000 + 5 -35.0410 0.0160000 + 6 -35.0115 0.0160000 + 7 -34.9503 0.0160000 + 8 -34.9503 0.0160000 + 9 13.4605 0.0160000 + 10 14.8492 0.0160000 + 11 15.4904 0.0160000 + 12 16.6861 0.0159987 + 13 16.9937 0.0159925 + 14 16.9937 0.0159925 + 15 17.6251 0.0158580 + 16 17.6304 0.0158550 + 17 17.6304 0.0158550 + 18 18.3902 0.0142648 + 19 18.6993 0.0124967 + 20 20.7629 0.000176919 + 21 35.6698 0.00000 + 22 35.6698 0.00000 + 23 41.6460 0.00000 + 24 41.6963 0.00000 + 25 41.8826 0.00000 + 26 41.8826 0.00000 + 27 44.3264 0.00000 + 28 45.1022 0.00000 + 29 59.5392 0.00000 + 30 61.9386 0.00000 + 31 61.9386 0.00000 + 32 69.0216 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -68.8852 0.0160000 + 2 -68.8720 0.0160000 + 3 -35.2504 0.0160000 + 4 -35.2224 0.0160000 + 5 -35.0045 0.0160000 + 6 -34.9765 0.0160000 + 7 -34.8807 0.0160000 + 8 -34.8520 0.0160000 + 9 14.1026 0.0160000 + 10 14.3633 0.0160000 + 11 15.7934 0.0160000 + 12 15.9536 0.0160000 + 13 17.1444 0.0159837 + 14 17.9246 0.0155672 + 15 17.9392 0.0155452 + 16 18.2263 0.0148851 + 17 18.4273 0.0140949 + 18 19.2462 0.00776822 + 19 19.5345 0.00513924 + 20 21.1245 3.77726e-05 + 21 26.6770 0.00000 + 22 29.3854 0.00000 + 23 38.4491 0.00000 + 24 40.9985 0.00000 + 25 41.1484 0.00000 + 26 42.0074 0.00000 + 27 55.4061 0.00000 + 28 58.4703 0.00000 + 29 59.8835 0.00000 + 30 59.9373 0.00000 + 31 62.1346 0.00000 + 32 66.2437 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -68.8852 0.0160000 + 2 -68.8720 0.0160000 + 3 -35.2504 0.0160000 + 4 -35.2224 0.0160000 + 5 -35.0045 0.0160000 + 6 -34.9765 0.0160000 + 7 -34.8807 0.0160000 + 8 -34.8520 0.0160000 + 9 14.1026 0.0160000 + 10 14.3633 0.0160000 + 11 15.7934 0.0160000 + 12 15.9536 0.0160000 + 13 17.1444 0.0159837 + 14 17.9246 0.0155672 + 15 17.9392 0.0155452 + 16 18.2263 0.0148851 + 17 18.4273 0.0140949 + 18 19.2462 0.00776822 + 19 19.5345 0.00513924 + 20 21.1245 3.77726e-05 + 21 26.6770 0.00000 + 22 29.3854 0.00000 + 23 38.4491 0.00000 + 24 40.9985 0.00000 + 25 41.1484 0.00000 + 26 42.0074 0.00000 + 27 55.4061 0.00000 + 28 58.4703 0.00000 + 29 59.8835 0.00000 + 30 59.9373 0.00000 + 31 62.1346 0.00000 + 32 66.2437 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -68.9424 0.0160000 + 2 -68.8309 0.0160000 + 3 -35.1409 0.0160000 + 4 -35.1166 0.0160000 + 5 -35.1166 0.0160000 + 6 -34.9026 0.0160000 + 7 -34.8792 0.0160000 + 8 -34.8792 0.0160000 + 9 11.4223 0.0160000 + 10 14.5346 0.0160000 + 11 14.5556 0.0160000 + 12 16.8070 0.0159973 + 13 16.8070 0.0159973 + 14 17.0251 0.0159911 + 15 17.6710 0.0158296 + 16 18.1976 0.0149735 + 17 18.6556 0.0127958 + 18 18.6556 0.0127958 + 19 19.0316 0.00977910 + 20 25.3492 0.00000 + 21 31.2634 0.00000 + 22 31.2634 0.00000 + 23 40.2805 0.00000 + 24 40.6336 0.00000 + 25 46.8300 0.00000 + 26 48.9649 0.00000 + 27 48.9649 0.00000 + 28 49.1338 0.00000 + 29 49.7716 0.00000 + 30 55.5262 0.00000 + 31 55.5262 0.00000 + 32 66.2688 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -68.9297 0.0160000 + 2 -68.8396 0.0160000 + 3 -35.1864 0.0160000 + 4 -35.0923 0.0160000 + 5 -35.0459 0.0160000 + 6 -34.9946 0.0160000 + 7 -34.9003 0.0160000 + 8 -34.8524 0.0160000 + 9 12.1600 0.0160000 + 10 14.7380 0.0160000 + 11 14.9540 0.0160000 + 12 16.3992 0.0159998 + 13 16.6744 0.0159988 + 14 17.6410 0.0158487 + 15 17.7387 0.0157788 + 16 17.8470 0.0156703 + 17 18.0957 0.0152440 + 18 18.1327 0.0151531 + 19 19.3769 0.00654233 + 20 25.8566 0.00000 + 21 27.5653 0.00000 + 22 32.6354 0.00000 + 23 40.5599 0.00000 + 24 41.3674 0.00000 + 25 46.2352 0.00000 + 26 47.2771 0.00000 + 27 47.6802 0.00000 + 28 47.8400 0.00000 + 29 53.6402 0.00000 + 30 54.5662 0.00000 + 31 57.4067 0.00000 + 32 65.9728 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -68.9297 0.0160000 + 2 -68.8396 0.0160000 + 3 -35.1864 0.0160000 + 4 -35.0923 0.0160000 + 5 -35.0459 0.0160000 + 6 -34.9946 0.0160000 + 7 -34.9003 0.0160000 + 8 -34.8524 0.0160000 + 9 12.1600 0.0160000 + 10 14.7380 0.0160000 + 11 14.9540 0.0160000 + 12 16.3992 0.0159998 + 13 16.6744 0.0159988 + 14 17.6410 0.0158487 + 15 17.7387 0.0157788 + 16 17.8470 0.0156703 + 17 18.0957 0.0152440 + 18 18.1327 0.0151531 + 19 19.3769 0.00654233 + 20 25.8566 0.00000 + 21 27.5653 0.00000 + 22 32.6354 0.00000 + 23 40.5599 0.00000 + 24 41.3674 0.00000 + 25 46.2352 0.00000 + 26 47.2771 0.00000 + 27 47.6802 0.00000 + 28 47.8400 0.00000 + 29 53.6402 0.00000 + 30 54.5662 0.00000 + 31 57.4067 0.00000 + 32 65.9728 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -68.9297 0.0160000 + 2 -68.8396 0.0160000 + 3 -35.1864 0.0160000 + 4 -35.0923 0.0160000 + 5 -35.0459 0.0160000 + 6 -34.9946 0.0160000 + 7 -34.9003 0.0160000 + 8 -34.8524 0.0160000 + 9 12.1600 0.0160000 + 10 14.7380 0.0160000 + 11 14.9540 0.0160000 + 12 16.3992 0.0159998 + 13 16.6744 0.0159988 + 14 17.6410 0.0158487 + 15 17.7387 0.0157788 + 16 17.8470 0.0156703 + 17 18.0957 0.0152440 + 18 18.1327 0.0151531 + 19 19.3769 0.00654233 + 20 25.8566 0.00000 + 21 27.5653 0.00000 + 22 32.6354 0.00000 + 23 40.5599 0.00000 + 24 41.3674 0.00000 + 25 46.2352 0.00000 + 26 47.2771 0.00000 + 27 47.6802 0.00000 + 28 47.8400 0.00000 + 29 53.6402 0.00000 + 30 54.5662 0.00000 + 31 57.4067 0.00000 + 32 65.9728 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -68.9192 0.0160000 + 2 -68.8464 0.0160000 + 3 -35.1532 0.0160000 + 4 -35.1532 0.0160000 + 5 -35.0548 0.0160000 + 6 -34.9818 0.0160000 + 7 -34.8829 0.0160000 + 8 -34.8829 0.0160000 + 9 12.8705 0.0160000 + 10 15.1446 0.0160000 + 11 15.1446 0.0160000 + 12 16.2520 0.0159999 + 13 16.2520 0.0159999 + 14 16.7369 0.0159982 + 15 18.0100 0.0154243 + 16 18.0100 0.0154243 + 17 18.3511 0.0144313 + 18 18.7726 0.0119613 + 19 18.7726 0.0119613 + 20 27.3230 0.00000 + 21 27.3230 0.00000 + 22 28.9389 0.00000 + 23 41.5272 0.00000 + 24 41.5272 0.00000 + 25 42.7034 0.00000 + 26 46.1482 0.00000 + 27 47.2134 0.00000 + 28 47.2134 0.00000 + 29 58.6161 0.00000 + 30 60.9064 0.00000 + 31 60.9064 0.00000 + 32 66.3957 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -68.9192 0.0160000 + 2 -68.8464 0.0160000 + 3 -35.1532 0.0160000 + 4 -35.1532 0.0160000 + 5 -35.0548 0.0160000 + 6 -34.9818 0.0160000 + 7 -34.8829 0.0160000 + 8 -34.8829 0.0160000 + 9 12.8705 0.0160000 + 10 15.1446 0.0160000 + 11 15.1446 0.0160000 + 12 16.2520 0.0159999 + 13 16.2520 0.0159999 + 14 16.7369 0.0159982 + 15 18.0100 0.0154243 + 16 18.0100 0.0154243 + 17 18.3511 0.0144313 + 18 18.7726 0.0119613 + 19 18.7726 0.0119613 + 20 27.3230 0.00000 + 21 27.3230 0.00000 + 22 28.9389 0.00000 + 23 41.5272 0.00000 + 24 41.5272 0.00000 + 25 42.7034 0.00000 + 26 46.1482 0.00000 + 27 47.2134 0.00000 + 28 47.2134 0.00000 + 29 58.6161 0.00000 + 30 60.9064 0.00000 + 31 60.9064 0.00000 + 32 66.3957 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -68.9297 0.0160000 + 2 -68.8396 0.0160000 + 3 -35.1864 0.0160000 + 4 -35.0923 0.0160000 + 5 -35.0459 0.0160000 + 6 -34.9946 0.0160000 + 7 -34.9003 0.0160000 + 8 -34.8524 0.0160000 + 9 12.1600 0.0160000 + 10 14.7380 0.0160000 + 11 14.9540 0.0160000 + 12 16.3992 0.0159998 + 13 16.6744 0.0159988 + 14 17.6410 0.0158487 + 15 17.7387 0.0157788 + 16 17.8470 0.0156703 + 17 18.0957 0.0152440 + 18 18.1327 0.0151531 + 19 19.3769 0.00654233 + 20 25.8566 0.00000 + 21 27.5653 0.00000 + 22 32.6354 0.00000 + 23 40.5599 0.00000 + 24 41.3674 0.00000 + 25 46.2352 0.00000 + 26 47.2771 0.00000 + 27 47.6802 0.00000 + 28 47.8400 0.00000 + 29 53.6402 0.00000 + 30 54.5662 0.00000 + 31 57.4067 0.00000 + 32 65.9728 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -68.9192 0.0160000 + 2 -68.8464 0.0160000 + 3 -35.1532 0.0160000 + 4 -35.1532 0.0160000 + 5 -35.0548 0.0160000 + 6 -34.9818 0.0160000 + 7 -34.8829 0.0160000 + 8 -34.8829 0.0160000 + 9 12.8705 0.0160000 + 10 15.1446 0.0160000 + 11 15.1446 0.0160000 + 12 16.2520 0.0159999 + 13 16.2520 0.0159999 + 14 16.7369 0.0159982 + 15 18.0100 0.0154243 + 16 18.0100 0.0154243 + 17 18.3511 0.0144313 + 18 18.7726 0.0119613 + 19 18.7726 0.0119613 + 20 27.3230 0.00000 + 21 27.3230 0.00000 + 22 28.9389 0.00000 + 23 41.5272 0.00000 + 24 41.5272 0.00000 + 25 42.7034 0.00000 + 26 46.1482 0.00000 + 27 47.2134 0.00000 + 28 47.2134 0.00000 + 29 58.6161 0.00000 + 30 60.9064 0.00000 + 31 60.9064 0.00000 + 32 66.3957 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -68.9192 0.0160000 + 2 -68.8464 0.0160000 + 3 -35.1532 0.0160000 + 4 -35.1532 0.0160000 + 5 -35.0548 0.0160000 + 6 -34.9818 0.0160000 + 7 -34.8829 0.0160000 + 8 -34.8829 0.0160000 + 9 12.8705 0.0160000 + 10 15.1446 0.0160000 + 11 15.1446 0.0160000 + 12 16.2520 0.0159999 + 13 16.2520 0.0159999 + 14 16.7369 0.0159982 + 15 18.0100 0.0154243 + 16 18.0100 0.0154243 + 17 18.3511 0.0144313 + 18 18.7726 0.0119613 + 19 18.7726 0.0119613 + 20 27.3230 0.00000 + 21 27.3230 0.00000 + 22 28.9389 0.00000 + 23 41.5272 0.00000 + 24 41.5272 0.00000 + 25 42.7034 0.00000 + 26 46.1482 0.00000 + 27 47.2134 0.00000 + 28 47.2134 0.00000 + 29 58.6161 0.00000 + 30 60.9064 0.00000 + 31 60.9064 0.00000 + 32 66.3957 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -68.9050 0.0160000 + 2 -68.8624 0.0160000 + 3 -35.1033 0.0160000 + 4 -35.0410 0.0160000 + 5 -35.0410 0.0160000 + 6 -35.0115 0.0160000 + 7 -34.9503 0.0160000 + 8 -34.9503 0.0160000 + 9 13.4605 0.0160000 + 10 14.8492 0.0160000 + 11 15.4904 0.0160000 + 12 16.6861 0.0159987 + 13 16.9937 0.0159925 + 14 16.9937 0.0159925 + 15 17.6251 0.0158580 + 16 17.6304 0.0158550 + 17 17.6304 0.0158550 + 18 18.3902 0.0142648 + 19 18.6993 0.0124967 + 20 20.7629 0.000176919 + 21 35.6698 0.00000 + 22 35.6698 0.00000 + 23 41.6460 0.00000 + 24 41.6963 0.00000 + 25 41.8826 0.00000 + 26 41.8826 0.00000 + 27 44.3264 0.00000 + 28 45.1022 0.00000 + 29 59.5392 0.00000 + 30 61.9386 0.00000 + 31 61.9386 0.00000 + 32 69.0216 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -68.8852 0.0160000 + 2 -68.8720 0.0160000 + 3 -35.2504 0.0160000 + 4 -35.2224 0.0160000 + 5 -35.0045 0.0160000 + 6 -34.9765 0.0160000 + 7 -34.8807 0.0160000 + 8 -34.8520 0.0160000 + 9 14.1026 0.0160000 + 10 14.3633 0.0160000 + 11 15.7934 0.0160000 + 12 15.9536 0.0160000 + 13 17.1444 0.0159837 + 14 17.9246 0.0155672 + 15 17.9392 0.0155452 + 16 18.2263 0.0148851 + 17 18.4273 0.0140949 + 18 19.2462 0.00776822 + 19 19.5345 0.00513924 + 20 21.1245 3.77726e-05 + 21 26.6770 0.00000 + 22 29.3854 0.00000 + 23 38.4491 0.00000 + 24 40.9985 0.00000 + 25 41.1484 0.00000 + 26 42.0074 0.00000 + 27 55.4061 0.00000 + 28 58.4703 0.00000 + 29 59.8835 0.00000 + 30 59.9373 0.00000 + 31 62.1346 0.00000 + 32 66.2437 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -68.8852 0.0160000 + 2 -68.8720 0.0160000 + 3 -35.2504 0.0160000 + 4 -35.2224 0.0160000 + 5 -35.0045 0.0160000 + 6 -34.9765 0.0160000 + 7 -34.8807 0.0160000 + 8 -34.8520 0.0160000 + 9 14.1026 0.0160000 + 10 14.3633 0.0160000 + 11 15.7934 0.0160000 + 12 15.9536 0.0160000 + 13 17.1444 0.0159837 + 14 17.9246 0.0155672 + 15 17.9392 0.0155452 + 16 18.2263 0.0148851 + 17 18.4273 0.0140949 + 18 19.2462 0.00776822 + 19 19.5345 0.00513924 + 20 21.1245 3.77726e-05 + 21 26.6770 0.00000 + 22 29.3854 0.00000 + 23 38.4491 0.00000 + 24 40.9985 0.00000 + 25 41.1484 0.00000 + 26 42.0074 0.00000 + 27 55.4061 0.00000 + 28 58.4703 0.00000 + 29 59.8835 0.00000 + 30 59.9373 0.00000 + 31 62.1346 0.00000 + 32 66.2437 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -68.8852 0.0160000 + 2 -68.8720 0.0160000 + 3 -35.2504 0.0160000 + 4 -35.2224 0.0160000 + 5 -35.0045 0.0160000 + 6 -34.9765 0.0160000 + 7 -34.8807 0.0160000 + 8 -34.8520 0.0160000 + 9 14.1026 0.0160000 + 10 14.3633 0.0160000 + 11 15.7934 0.0160000 + 12 15.9536 0.0160000 + 13 17.1444 0.0159837 + 14 17.9246 0.0155672 + 15 17.9392 0.0155452 + 16 18.2263 0.0148851 + 17 18.4273 0.0140949 + 18 19.2462 0.00776822 + 19 19.5345 0.00513924 + 20 21.1245 3.77726e-05 + 21 26.6770 0.00000 + 22 29.3854 0.00000 + 23 38.4491 0.00000 + 24 40.9985 0.00000 + 25 41.1484 0.00000 + 26 42.0074 0.00000 + 27 55.4061 0.00000 + 28 58.4703 0.00000 + 29 59.8835 0.00000 + 30 59.9373 0.00000 + 31 62.1346 0.00000 + 32 66.2437 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -68.8761 0.0160000 + 2 -68.8721 0.0160000 + 3 -35.1583 0.0160000 + 4 -35.1098 0.0160000 + 5 -35.1098 0.0160000 + 6 -34.9863 0.0160000 + 7 -34.9863 0.0160000 + 8 -34.9373 0.0160000 + 9 15.3748 0.0160000 + 10 15.6801 0.0160000 + 11 15.6801 0.0160000 + 12 15.9958 0.0160000 + 13 16.0556 0.0160000 + 14 16.0556 0.0160000 + 15 18.2602 0.0147733 + 16 18.2602 0.0147733 + 17 18.2965 0.0146441 + 18 18.2965 0.0146441 + 19 23.6306 4.70729e-13 + 20 27.0533 0.00000 + 21 27.0533 0.00000 + 22 28.8487 0.00000 + 23 31.8661 0.00000 + 24 31.8661 0.00000 + 25 32.2470 0.00000 + 26 36.1552 0.00000 + 27 67.1752 0.00000 + 28 67.1752 0.00000 + 29 70.6065 0.00000 + 30 70.6820 0.00000 + 31 72.8189 0.00000 + 32 72.8189 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -68.8761 0.0160000 + 2 -68.8721 0.0160000 + 3 -35.1583 0.0160000 + 4 -35.1098 0.0160000 + 5 -35.1098 0.0160000 + 6 -34.9863 0.0160000 + 7 -34.9863 0.0160000 + 8 -34.9373 0.0160000 + 9 15.3748 0.0160000 + 10 15.6801 0.0160000 + 11 15.6801 0.0160000 + 12 15.9958 0.0160000 + 13 16.0556 0.0160000 + 14 16.0556 0.0160000 + 15 18.2602 0.0147733 + 16 18.2602 0.0147733 + 17 18.2965 0.0146441 + 18 18.2965 0.0146441 + 19 23.6306 4.70729e-13 + 20 27.0533 0.00000 + 21 27.0533 0.00000 + 22 28.8487 0.00000 + 23 31.8661 0.00000 + 24 31.8661 0.00000 + 25 32.2470 0.00000 + 26 36.1552 0.00000 + 27 67.1752 0.00000 + 28 67.1752 0.00000 + 29 70.6065 0.00000 + 30 70.6820 0.00000 + 31 72.8189 0.00000 + 32 72.8189 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -68.8852 0.0160000 + 2 -68.8720 0.0160000 + 3 -35.2504 0.0160000 + 4 -35.2224 0.0160000 + 5 -35.0045 0.0160000 + 6 -34.9765 0.0160000 + 7 -34.8807 0.0160000 + 8 -34.8520 0.0160000 + 9 14.1026 0.0160000 + 10 14.3633 0.0160000 + 11 15.7934 0.0160000 + 12 15.9536 0.0160000 + 13 17.1444 0.0159837 + 14 17.9246 0.0155672 + 15 17.9392 0.0155452 + 16 18.2263 0.0148851 + 17 18.4273 0.0140949 + 18 19.2462 0.00776822 + 19 19.5345 0.00513924 + 20 21.1245 3.77726e-05 + 21 26.6770 0.00000 + 22 29.3854 0.00000 + 23 38.4491 0.00000 + 24 40.9985 0.00000 + 25 41.1484 0.00000 + 26 42.0074 0.00000 + 27 55.4061 0.00000 + 28 58.4703 0.00000 + 29 59.8835 0.00000 + 30 59.9373 0.00000 + 31 62.1346 0.00000 + 32 66.2437 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -68.8761 0.0160000 + 2 -68.8721 0.0160000 + 3 -35.1583 0.0160000 + 4 -35.1098 0.0160000 + 5 -35.1098 0.0160000 + 6 -34.9863 0.0160000 + 7 -34.9863 0.0160000 + 8 -34.9373 0.0160000 + 9 15.3748 0.0160000 + 10 15.6801 0.0160000 + 11 15.6801 0.0160000 + 12 15.9958 0.0160000 + 13 16.0556 0.0160000 + 14 16.0556 0.0160000 + 15 18.2602 0.0147733 + 16 18.2602 0.0147733 + 17 18.2965 0.0146441 + 18 18.2965 0.0146441 + 19 23.6306 4.70729e-13 + 20 27.0533 0.00000 + 21 27.0533 0.00000 + 22 28.8487 0.00000 + 23 31.8661 0.00000 + 24 31.8661 0.00000 + 25 32.2470 0.00000 + 26 36.1552 0.00000 + 27 67.1752 0.00000 + 28 67.1752 0.00000 + 29 70.6065 0.00000 + 30 70.6820 0.00000 + 31 72.8189 0.00000 + 32 72.8189 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -68.8761 0.0160000 + 2 -68.8721 0.0160000 + 3 -35.1583 0.0160000 + 4 -35.1098 0.0160000 + 5 -35.1098 0.0160000 + 6 -34.9863 0.0160000 + 7 -34.9863 0.0160000 + 8 -34.9373 0.0160000 + 9 15.3748 0.0160000 + 10 15.6801 0.0160000 + 11 15.6801 0.0160000 + 12 15.9958 0.0160000 + 13 16.0556 0.0160000 + 14 16.0556 0.0160000 + 15 18.2602 0.0147733 + 16 18.2602 0.0147733 + 17 18.2965 0.0146441 + 18 18.2965 0.0146441 + 19 23.6306 4.70729e-13 + 20 27.0533 0.00000 + 21 27.0533 0.00000 + 22 28.8487 0.00000 + 23 31.8661 0.00000 + 24 31.8661 0.00000 + 25 32.2470 0.00000 + 26 36.1552 0.00000 + 27 67.1752 0.00000 + 28 67.1752 0.00000 + 29 70.6065 0.00000 + 30 70.6820 0.00000 + 31 72.8189 0.00000 + 32 72.8189 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -68.8990 0.0160000 + 2 -68.8645 0.0160000 + 3 -35.1889 0.0160000 + 4 -35.1155 0.0160000 + 5 -35.0304 0.0160000 + 6 -34.9572 0.0160000 + 7 -34.9570 0.0160000 + 8 -34.8829 0.0160000 + 9 13.8257 0.0160000 + 10 14.8330 0.0160000 + 11 15.8118 0.0160000 + 12 16.2915 0.0159999 + 13 16.5224 0.0159995 + 14 16.7553 0.0159980 + 15 17.6701 0.0158303 + 16 17.7177 0.0157958 + 17 18.4332 0.0140671 + 18 18.6085 0.0130999 + 19 19.1209 0.00895232 + 20 21.3221 1.45280e-05 + 21 30.3466 0.00000 + 22 35.2051 0.00000 + 23 36.3789 0.00000 + 24 41.3689 0.00000 + 25 41.9512 0.00000 + 26 43.6991 0.00000 + 27 49.0522 0.00000 + 28 53.2623 0.00000 + 29 57.7873 0.00000 + 30 59.4885 0.00000 + 31 61.0903 0.00000 + 32 63.9741 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -68.8822 0.0160000 + 2 -68.8717 0.0160000 + 3 -35.2116 0.0160000 + 4 -35.2014 0.0160000 + 5 -35.0434 0.0160000 + 6 -34.9889 0.0160000 + 7 -34.8924 0.0160000 + 8 -34.8887 0.0160000 + 9 14.6941 0.0160000 + 10 14.8540 0.0160000 + 11 15.7105 0.0160000 + 12 15.7842 0.0160000 + 13 16.7975 0.0159975 + 14 16.8969 0.0159956 + 15 18.1123 0.0152042 + 16 18.1380 0.0151395 + 17 18.2415 0.0148358 + 18 18.6265 0.0129858 + 19 21.1321 3.64741e-05 + 20 23.3023 1.09496e-11 + 21 26.8741 0.00000 + 22 29.8505 0.00000 + 23 33.3932 0.00000 + 24 37.4190 0.00000 + 25 37.7492 0.00000 + 26 41.0283 0.00000 + 27 58.2950 0.00000 + 28 62.3027 0.00000 + 29 63.4026 0.00000 + 30 66.6297 0.00000 + 31 68.7406 0.00000 + 32 71.6318 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -68.8939 0.0160000 + 2 -68.8661 0.0160000 + 3 -35.1877 0.0160000 + 4 -35.1468 0.0160000 + 5 -35.0674 0.0160000 + 6 -34.9641 0.0160000 + 7 -34.9187 0.0160000 + 8 -34.8838 0.0160000 + 9 14.3424 0.0160000 + 10 15.2494 0.0160000 + 11 15.5725 0.0160000 + 12 15.9541 0.0160000 + 13 16.2884 0.0159999 + 14 16.4116 0.0159998 + 15 17.8396 0.0156789 + 16 18.0023 0.0154386 + 17 18.3455 0.0144545 + 18 18.7734 0.0119554 + 19 19.5921 0.00465917 + 20 22.4004 1.88785e-08 + 21 30.7251 0.00000 + 22 31.2916 0.00000 + 23 35.4279 0.00000 + 24 35.9285 0.00000 + 25 43.1239 0.00000 + 26 44.7839 0.00000 + 27 50.3547 0.00000 + 28 55.7443 0.00000 + 29 58.4217 0.00000 + 30 62.9724 0.00000 + 31 66.8483 0.00000 + 32 67.3585 0.00000 + +SPIN DOWN : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -67.1892 0.00800000 + 2 -67.0479 0.00800000 + 3 -32.9676 0.00800000 + 4 -32.9676 0.00800000 + 5 -32.9676 0.00800000 + 6 -32.6535 0.00800000 + 7 -32.6535 0.00800000 + 8 -32.6535 0.00800000 + 9 10.8075 0.00800000 + 10 15.9841 0.00799999 + 11 15.9841 0.00799999 + 12 18.5567 0.00670638 + 13 18.5567 0.00670638 + 14 18.5567 0.00670638 + 15 20.5668 0.000183225 + 16 20.5668 0.000183225 + 17 21.2529 1.02457e-05 + 18 21.2529 1.02457e-05 + 19 21.2529 1.02457e-05 + 20 29.9301 0.00000 + 21 29.9301 0.00000 + 22 29.9301 0.00000 + 23 40.5883 0.00000 + 24 40.5883 0.00000 + 25 41.4983 0.00000 + 26 53.8960 0.00000 + 27 53.8960 0.00000 + 28 53.8960 0.00000 + 29 54.7399 0.00000 + 30 54.7399 0.00000 + 31 54.7399 0.00000 + 32 66.0364 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -67.1734 0.0160000 + 2 -67.0594 0.0160000 + 3 -32.9624 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.9359 0.0160000 + 6 -32.7075 0.0160000 + 7 -32.6819 0.0160000 + 8 -32.6819 0.0160000 + 9 11.6235 0.0160000 + 10 16.2113 0.0159999 + 11 16.3868 0.0159998 + 12 18.5412 0.0135021 + 13 18.5412 0.0135021 + 14 18.7986 0.0117618 + 15 20.1050 0.00151747 + 16 20.4940 0.000470992 + 17 20.4940 0.000470992 + 18 20.7400 0.000193327 + 19 20.9753 7.37601e-05 + 20 26.0763 0.00000 + 21 31.8153 0.00000 + 22 31.8153 0.00000 + 23 40.9493 0.00000 + 24 41.3297 0.00000 + 25 47.5535 0.00000 + 26 49.5219 0.00000 + 27 49.7952 0.00000 + 28 49.7952 0.00000 + 29 50.7634 0.00000 + 30 56.2255 0.00000 + 31 56.2255 0.00000 + 32 66.9641 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -67.1350 0.0160000 + 2 -67.0914 0.0160000 + 3 -32.9232 0.0160000 + 4 -32.8549 0.0160000 + 5 -32.8549 0.0160000 + 6 -32.8246 0.0160000 + 7 -32.7579 0.0160000 + 8 -32.7579 0.0160000 + 9 13.7847 0.0160000 + 10 15.9284 0.0160000 + 11 17.4821 0.0159217 + 12 18.6934 0.0125381 + 13 18.6934 0.0125381 + 14 18.9083 0.0108673 + 15 19.3488 0.00680309 + 16 19.3488 0.00680309 + 17 19.4453 0.00591943 + 18 20.2751 0.000942249 + 19 21.1396 3.52208e-05 + 20 22.3443 2.83292e-08 + 21 36.3503 0.00000 + 22 36.3503 0.00000 + 23 42.1990 0.00000 + 24 42.4476 0.00000 + 25 42.6185 0.00000 + 26 42.6185 0.00000 + 27 44.7360 0.00000 + 28 45.9943 0.00000 + 29 60.1895 0.00000 + 30 62.7247 0.00000 + 31 62.7247 0.00000 + 32 69.6931 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -67.1734 0.0160000 + 2 -67.0594 0.0160000 + 3 -32.9624 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.9359 0.0160000 + 6 -32.7075 0.0160000 + 7 -32.6819 0.0160000 + 8 -32.6819 0.0160000 + 9 11.6235 0.0160000 + 10 16.2113 0.0159999 + 11 16.3868 0.0159998 + 12 18.5412 0.0135021 + 13 18.5412 0.0135021 + 14 18.7986 0.0117618 + 15 20.1050 0.00151747 + 16 20.4940 0.000470992 + 17 20.4940 0.000470992 + 18 20.7400 0.000193327 + 19 20.9753 7.37601e-05 + 20 26.0763 0.00000 + 21 31.8153 0.00000 + 22 31.8153 0.00000 + 23 40.9493 0.00000 + 24 41.3297 0.00000 + 25 47.5535 0.00000 + 26 49.5219 0.00000 + 27 49.7952 0.00000 + 28 49.7952 0.00000 + 29 50.7634 0.00000 + 30 56.2255 0.00000 + 31 56.2255 0.00000 + 32 66.9641 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -67.1604 0.0160000 + 2 -67.0682 0.0160000 + 3 -33.0114 0.0160000 + 4 -32.9098 0.0160000 + 5 -32.8603 0.0160000 + 6 -32.8060 0.0160000 + 7 -32.7043 0.0160000 + 8 -32.6532 0.0160000 + 9 12.3835 0.0160000 + 10 16.4826 0.0159996 + 11 16.6577 0.0159989 + 12 18.0951 0.0152452 + 13 18.3771 0.0143220 + 14 19.4531 0.00585000 + 15 19.4851 0.00556623 + 16 19.9148 0.00242771 + 17 20.2476 0.00102161 + 18 20.6227 0.000299992 + 19 21.3538 1.23697e-05 + 20 26.6859 0.00000 + 21 28.3734 0.00000 + 22 33.2227 0.00000 + 23 41.2290 0.00000 + 24 42.0300 0.00000 + 25 46.7205 0.00000 + 26 48.0337 0.00000 + 27 48.4713 0.00000 + 28 48.7424 0.00000 + 29 54.0738 0.00000 + 30 55.2429 0.00000 + 31 58.2092 0.00000 + 32 66.6087 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -67.1604 0.0160000 + 2 -67.0682 0.0160000 + 3 -33.0114 0.0160000 + 4 -32.9098 0.0160000 + 5 -32.8603 0.0160000 + 6 -32.8060 0.0160000 + 7 -32.7043 0.0160000 + 8 -32.6532 0.0160000 + 9 12.3835 0.0160000 + 10 16.4826 0.0159996 + 11 16.6577 0.0159989 + 12 18.0951 0.0152452 + 13 18.3771 0.0143220 + 14 19.4531 0.00585000 + 15 19.4851 0.00556623 + 16 19.9148 0.00242771 + 17 20.2476 0.00102161 + 18 20.6227 0.000299992 + 19 21.3538 1.23697e-05 + 20 26.6859 0.00000 + 21 28.3734 0.00000 + 22 33.2227 0.00000 + 23 41.2290 0.00000 + 24 42.0300 0.00000 + 25 46.7205 0.00000 + 26 48.0337 0.00000 + 27 48.4713 0.00000 + 28 48.7424 0.00000 + 29 54.0738 0.00000 + 30 55.2429 0.00000 + 31 58.2092 0.00000 + 32 66.6087 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -67.1350 0.0160000 + 2 -67.0914 0.0160000 + 3 -32.9232 0.0160000 + 4 -32.8549 0.0160000 + 5 -32.8549 0.0160000 + 6 -32.8246 0.0160000 + 7 -32.7579 0.0160000 + 8 -32.7579 0.0160000 + 9 13.7847 0.0160000 + 10 15.9284 0.0160000 + 11 17.4821 0.0159217 + 12 18.6934 0.0125381 + 13 18.6934 0.0125381 + 14 18.9083 0.0108673 + 15 19.3488 0.00680309 + 16 19.3488 0.00680309 + 17 19.4453 0.00591943 + 18 20.2751 0.000942249 + 19 21.1396 3.52208e-05 + 20 22.3443 2.83292e-08 + 21 36.3503 0.00000 + 22 36.3503 0.00000 + 23 42.1990 0.00000 + 24 42.4476 0.00000 + 25 42.6185 0.00000 + 26 42.6185 0.00000 + 27 44.7360 0.00000 + 28 45.9943 0.00000 + 29 60.1895 0.00000 + 30 62.7247 0.00000 + 31 62.7247 0.00000 + 32 69.6931 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -67.1147 0.0160000 + 2 -67.1013 0.0160000 + 3 -33.0809 0.0160000 + 4 -33.0507 0.0160000 + 5 -32.8152 0.0160000 + 6 -32.7853 0.0160000 + 7 -32.6836 0.0160000 + 8 -32.6528 0.0160000 + 9 15.1155 0.0160000 + 10 15.6573 0.0160000 + 11 17.4066 0.0159437 + 12 17.5684 0.0158873 + 13 18.7118 0.0124087 + 14 18.9392 0.0106016 + 15 20.1476 0.00135363 + 16 20.3939 0.000654067 + 17 20.7901 0.000158956 + 18 21.2024 2.61624e-05 + 19 21.5260 4.97992e-06 + 20 22.3141 3.51479e-08 + 21 27.8332 0.00000 + 22 30.3600 0.00000 + 23 39.0981 0.00000 + 24 41.7046 0.00000 + 25 41.8044 0.00000 + 26 42.6861 0.00000 + 27 55.7158 0.00000 + 28 58.8050 0.00000 + 29 60.4005 0.00000 + 30 60.4806 0.00000 + 31 62.9389 0.00000 + 32 67.2069 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -67.1147 0.0160000 + 2 -67.1013 0.0160000 + 3 -33.0809 0.0160000 + 4 -33.0507 0.0160000 + 5 -32.8152 0.0160000 + 6 -32.7853 0.0160000 + 7 -32.6836 0.0160000 + 8 -32.6528 0.0160000 + 9 15.1155 0.0160000 + 10 15.6573 0.0160000 + 11 17.4066 0.0159437 + 12 17.5684 0.0158873 + 13 18.7118 0.0124087 + 14 18.9392 0.0106016 + 15 20.1476 0.00135363 + 16 20.3939 0.000654067 + 17 20.7901 0.000158956 + 18 21.2024 2.61624e-05 + 19 21.5260 4.97992e-06 + 20 22.3141 3.51479e-08 + 21 27.8332 0.00000 + 22 30.3600 0.00000 + 23 39.0981 0.00000 + 24 41.7046 0.00000 + 25 41.8044 0.00000 + 26 42.6861 0.00000 + 27 55.7158 0.00000 + 28 58.8050 0.00000 + 29 60.4005 0.00000 + 30 60.4806 0.00000 + 31 62.9389 0.00000 + 32 67.2069 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -67.1734 0.0160000 + 2 -67.0594 0.0160000 + 3 -32.9624 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.9359 0.0160000 + 6 -32.7075 0.0160000 + 7 -32.6819 0.0160000 + 8 -32.6819 0.0160000 + 9 11.6235 0.0160000 + 10 16.2113 0.0159999 + 11 16.3868 0.0159998 + 12 18.5412 0.0135021 + 13 18.5412 0.0135021 + 14 18.7986 0.0117618 + 15 20.1050 0.00151747 + 16 20.4940 0.000470992 + 17 20.4940 0.000470992 + 18 20.7400 0.000193327 + 19 20.9753 7.37601e-05 + 20 26.0763 0.00000 + 21 31.8153 0.00000 + 22 31.8153 0.00000 + 23 40.9493 0.00000 + 24 41.3297 0.00000 + 25 47.5535 0.00000 + 26 49.5219 0.00000 + 27 49.7952 0.00000 + 28 49.7952 0.00000 + 29 50.7634 0.00000 + 30 56.2255 0.00000 + 31 56.2255 0.00000 + 32 66.9641 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -67.1604 0.0160000 + 2 -67.0682 0.0160000 + 3 -33.0114 0.0160000 + 4 -32.9098 0.0160000 + 5 -32.8603 0.0160000 + 6 -32.8060 0.0160000 + 7 -32.7043 0.0160000 + 8 -32.6532 0.0160000 + 9 12.3835 0.0160000 + 10 16.4826 0.0159996 + 11 16.6577 0.0159989 + 12 18.0951 0.0152452 + 13 18.3771 0.0143220 + 14 19.4531 0.00585000 + 15 19.4851 0.00556623 + 16 19.9148 0.00242771 + 17 20.2476 0.00102161 + 18 20.6227 0.000299992 + 19 21.3538 1.23697e-05 + 20 26.6859 0.00000 + 21 28.3734 0.00000 + 22 33.2227 0.00000 + 23 41.2290 0.00000 + 24 42.0300 0.00000 + 25 46.7205 0.00000 + 26 48.0337 0.00000 + 27 48.4713 0.00000 + 28 48.7424 0.00000 + 29 54.0738 0.00000 + 30 55.2429 0.00000 + 31 58.2092 0.00000 + 32 66.6087 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -67.1604 0.0160000 + 2 -67.0682 0.0160000 + 3 -33.0114 0.0160000 + 4 -32.9098 0.0160000 + 5 -32.8603 0.0160000 + 6 -32.8060 0.0160000 + 7 -32.7043 0.0160000 + 8 -32.6532 0.0160000 + 9 12.3835 0.0160000 + 10 16.4826 0.0159996 + 11 16.6577 0.0159989 + 12 18.0951 0.0152452 + 13 18.3771 0.0143220 + 14 19.4531 0.00585000 + 15 19.4851 0.00556623 + 16 19.9148 0.00242771 + 17 20.2476 0.00102161 + 18 20.6227 0.000299992 + 19 21.3538 1.23697e-05 + 20 26.6859 0.00000 + 21 28.3734 0.00000 + 22 33.2227 0.00000 + 23 41.2290 0.00000 + 24 42.0300 0.00000 + 25 46.7205 0.00000 + 26 48.0337 0.00000 + 27 48.4713 0.00000 + 28 48.7424 0.00000 + 29 54.0738 0.00000 + 30 55.2429 0.00000 + 31 58.2092 0.00000 + 32 66.6087 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -67.1604 0.0160000 + 2 -67.0682 0.0160000 + 3 -33.0114 0.0160000 + 4 -32.9098 0.0160000 + 5 -32.8603 0.0160000 + 6 -32.8060 0.0160000 + 7 -32.7043 0.0160000 + 8 -32.6532 0.0160000 + 9 12.3835 0.0160000 + 10 16.4826 0.0159996 + 11 16.6577 0.0159989 + 12 18.0951 0.0152452 + 13 18.3771 0.0143220 + 14 19.4531 0.00585000 + 15 19.4851 0.00556623 + 16 19.9148 0.00242771 + 17 20.2476 0.00102161 + 18 20.6227 0.000299992 + 19 21.3538 1.23697e-05 + 20 26.6859 0.00000 + 21 28.3734 0.00000 + 22 33.2227 0.00000 + 23 41.2290 0.00000 + 24 42.0300 0.00000 + 25 46.7205 0.00000 + 26 48.0337 0.00000 + 27 48.4713 0.00000 + 28 48.7424 0.00000 + 29 54.0738 0.00000 + 30 55.2429 0.00000 + 31 58.2092 0.00000 + 32 66.6087 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -67.1496 0.0160000 + 2 -67.0752 0.0160000 + 3 -32.9757 0.0160000 + 4 -32.9757 0.0160000 + 5 -32.8705 0.0160000 + 6 -32.7912 0.0160000 + 7 -32.6858 0.0160000 + 8 -32.6858 0.0160000 + 9 13.1129 0.0160000 + 10 16.8574 0.0159964 + 11 16.8574 0.0159964 + 12 17.9284 0.0155617 + 13 17.9284 0.0155617 + 14 18.3142 0.0145780 + 15 20.1497 0.00134589 + 16 20.4783 0.000496537 + 17 20.4783 0.000496537 + 18 20.6986 0.000226452 + 19 20.6986 0.000226452 + 20 28.2185 0.00000 + 21 28.2185 0.00000 + 22 29.6334 0.00000 + 23 42.1723 0.00000 + 24 42.1723 0.00000 + 25 43.5421 0.00000 + 26 47.0043 0.00000 + 27 47.6865 0.00000 + 28 47.6865 0.00000 + 29 59.3105 0.00000 + 30 61.7473 0.00000 + 31 61.7473 0.00000 + 32 66.9878 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -67.1496 0.0160000 + 2 -67.0752 0.0160000 + 3 -32.9757 0.0160000 + 4 -32.9757 0.0160000 + 5 -32.8705 0.0160000 + 6 -32.7912 0.0160000 + 7 -32.6858 0.0160000 + 8 -32.6858 0.0160000 + 9 13.1129 0.0160000 + 10 16.8574 0.0159964 + 11 16.8574 0.0159964 + 12 17.9284 0.0155617 + 13 17.9284 0.0155617 + 14 18.3142 0.0145780 + 15 20.1497 0.00134589 + 16 20.4783 0.000496537 + 17 20.4783 0.000496537 + 18 20.6986 0.000226452 + 19 20.6986 0.000226452 + 20 28.2185 0.00000 + 21 28.2185 0.00000 + 22 29.6334 0.00000 + 23 42.1723 0.00000 + 24 42.1723 0.00000 + 25 43.5421 0.00000 + 26 47.0043 0.00000 + 27 47.6865 0.00000 + 28 47.6865 0.00000 + 29 59.3105 0.00000 + 30 61.7473 0.00000 + 31 61.7473 0.00000 + 32 66.9878 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -67.1604 0.0160000 + 2 -67.0682 0.0160000 + 3 -33.0114 0.0160000 + 4 -32.9098 0.0160000 + 5 -32.8603 0.0160000 + 6 -32.8060 0.0160000 + 7 -32.7043 0.0160000 + 8 -32.6532 0.0160000 + 9 12.3835 0.0160000 + 10 16.4826 0.0159996 + 11 16.6577 0.0159989 + 12 18.0951 0.0152452 + 13 18.3771 0.0143220 + 14 19.4531 0.00585000 + 15 19.4851 0.00556623 + 16 19.9148 0.00242771 + 17 20.2476 0.00102161 + 18 20.6227 0.000299992 + 19 21.3538 1.23697e-05 + 20 26.6859 0.00000 + 21 28.3734 0.00000 + 22 33.2227 0.00000 + 23 41.2290 0.00000 + 24 42.0300 0.00000 + 25 46.7205 0.00000 + 26 48.0337 0.00000 + 27 48.4713 0.00000 + 28 48.7424 0.00000 + 29 54.0738 0.00000 + 30 55.2429 0.00000 + 31 58.2092 0.00000 + 32 66.6087 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -67.1496 0.0160000 + 2 -67.0752 0.0160000 + 3 -32.9757 0.0160000 + 4 -32.9757 0.0160000 + 5 -32.8705 0.0160000 + 6 -32.7912 0.0160000 + 7 -32.6858 0.0160000 + 8 -32.6858 0.0160000 + 9 13.1129 0.0160000 + 10 16.8574 0.0159964 + 11 16.8574 0.0159964 + 12 17.9284 0.0155617 + 13 17.9284 0.0155617 + 14 18.3142 0.0145780 + 15 20.1497 0.00134589 + 16 20.4783 0.000496537 + 17 20.4783 0.000496537 + 18 20.6986 0.000226452 + 19 20.6986 0.000226452 + 20 28.2185 0.00000 + 21 28.2185 0.00000 + 22 29.6334 0.00000 + 23 42.1723 0.00000 + 24 42.1723 0.00000 + 25 43.5421 0.00000 + 26 47.0043 0.00000 + 27 47.6865 0.00000 + 28 47.6865 0.00000 + 29 59.3105 0.00000 + 30 61.7473 0.00000 + 31 61.7473 0.00000 + 32 66.9878 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -67.1496 0.0160000 + 2 -67.0752 0.0160000 + 3 -32.9757 0.0160000 + 4 -32.9757 0.0160000 + 5 -32.8705 0.0160000 + 6 -32.7912 0.0160000 + 7 -32.6858 0.0160000 + 8 -32.6858 0.0160000 + 9 13.1129 0.0160000 + 10 16.8574 0.0159964 + 11 16.8574 0.0159964 + 12 17.9284 0.0155617 + 13 17.9284 0.0155617 + 14 18.3142 0.0145780 + 15 20.1497 0.00134589 + 16 20.4783 0.000496537 + 17 20.4783 0.000496537 + 18 20.6986 0.000226452 + 19 20.6986 0.000226452 + 20 28.2185 0.00000 + 21 28.2185 0.00000 + 22 29.6334 0.00000 + 23 42.1723 0.00000 + 24 42.1723 0.00000 + 25 43.5421 0.00000 + 26 47.0043 0.00000 + 27 47.6865 0.00000 + 28 47.6865 0.00000 + 29 59.3105 0.00000 + 30 61.7473 0.00000 + 31 61.7473 0.00000 + 32 66.9878 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -67.1350 0.0160000 + 2 -67.0914 0.0160000 + 3 -32.9232 0.0160000 + 4 -32.8549 0.0160000 + 5 -32.8549 0.0160000 + 6 -32.8246 0.0160000 + 7 -32.7579 0.0160000 + 8 -32.7579 0.0160000 + 9 13.7847 0.0160000 + 10 15.9284 0.0160000 + 11 17.4821 0.0159217 + 12 18.6934 0.0125381 + 13 18.6934 0.0125381 + 14 18.9083 0.0108673 + 15 19.3488 0.00680309 + 16 19.3488 0.00680309 + 17 19.4453 0.00591943 + 18 20.2751 0.000942249 + 19 21.1396 3.52208e-05 + 20 22.3443 2.83292e-08 + 21 36.3503 0.00000 + 22 36.3503 0.00000 + 23 42.1990 0.00000 + 24 42.4476 0.00000 + 25 42.6185 0.00000 + 26 42.6185 0.00000 + 27 44.7360 0.00000 + 28 45.9943 0.00000 + 29 60.1895 0.00000 + 30 62.7247 0.00000 + 31 62.7247 0.00000 + 32 69.6931 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -67.1147 0.0160000 + 2 -67.1013 0.0160000 + 3 -33.0809 0.0160000 + 4 -33.0507 0.0160000 + 5 -32.8152 0.0160000 + 6 -32.7853 0.0160000 + 7 -32.6836 0.0160000 + 8 -32.6528 0.0160000 + 9 15.1155 0.0160000 + 10 15.6573 0.0160000 + 11 17.4066 0.0159437 + 12 17.5684 0.0158873 + 13 18.7118 0.0124087 + 14 18.9392 0.0106016 + 15 20.1476 0.00135363 + 16 20.3939 0.000654067 + 17 20.7901 0.000158956 + 18 21.2024 2.61624e-05 + 19 21.5260 4.97992e-06 + 20 22.3141 3.51479e-08 + 21 27.8332 0.00000 + 22 30.3600 0.00000 + 23 39.0981 0.00000 + 24 41.7046 0.00000 + 25 41.8044 0.00000 + 26 42.6861 0.00000 + 27 55.7158 0.00000 + 28 58.8050 0.00000 + 29 60.4005 0.00000 + 30 60.4806 0.00000 + 31 62.9389 0.00000 + 32 67.2069 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -67.1147 0.0160000 + 2 -67.1013 0.0160000 + 3 -33.0809 0.0160000 + 4 -33.0507 0.0160000 + 5 -32.8152 0.0160000 + 6 -32.7853 0.0160000 + 7 -32.6836 0.0160000 + 8 -32.6528 0.0160000 + 9 15.1155 0.0160000 + 10 15.6573 0.0160000 + 11 17.4066 0.0159437 + 12 17.5684 0.0158873 + 13 18.7118 0.0124087 + 14 18.9392 0.0106016 + 15 20.1476 0.00135363 + 16 20.3939 0.000654067 + 17 20.7901 0.000158956 + 18 21.2024 2.61624e-05 + 19 21.5260 4.97992e-06 + 20 22.3141 3.51479e-08 + 21 27.8332 0.00000 + 22 30.3600 0.00000 + 23 39.0981 0.00000 + 24 41.7046 0.00000 + 25 41.8044 0.00000 + 26 42.6861 0.00000 + 27 55.7158 0.00000 + 28 58.8050 0.00000 + 29 60.4005 0.00000 + 30 60.4806 0.00000 + 31 62.9389 0.00000 + 32 67.2069 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -67.1147 0.0160000 + 2 -67.1013 0.0160000 + 3 -33.0809 0.0160000 + 4 -33.0507 0.0160000 + 5 -32.8152 0.0160000 + 6 -32.7853 0.0160000 + 7 -32.6836 0.0160000 + 8 -32.6528 0.0160000 + 9 15.1155 0.0160000 + 10 15.6573 0.0160000 + 11 17.4066 0.0159437 + 12 17.5684 0.0158873 + 13 18.7118 0.0124087 + 14 18.9392 0.0106016 + 15 20.1476 0.00135363 + 16 20.3939 0.000654067 + 17 20.7901 0.000158956 + 18 21.2024 2.61624e-05 + 19 21.5260 4.97992e-06 + 20 22.3141 3.51479e-08 + 21 27.8332 0.00000 + 22 30.3600 0.00000 + 23 39.0981 0.00000 + 24 41.7046 0.00000 + 25 41.8044 0.00000 + 26 42.6861 0.00000 + 27 55.7158 0.00000 + 28 58.8050 0.00000 + 29 60.4005 0.00000 + 30 60.4806 0.00000 + 31 62.9389 0.00000 + 32 67.2069 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -67.1053 0.0160000 + 2 -67.1012 0.0160000 + 3 -32.9825 0.0160000 + 4 -32.9304 0.0160000 + 5 -32.9304 0.0160000 + 6 -32.7974 0.0160000 + 7 -32.7974 0.0160000 + 8 -32.7447 0.0160000 + 9 16.7784 0.0159977 + 10 16.9905 0.0159926 + 11 17.1211 0.0159855 + 12 17.1211 0.0159855 + 13 17.3835 0.0159493 + 14 17.3835 0.0159493 + 15 20.7781 0.000166641 + 16 20.7781 0.000166641 + 17 20.8017 0.000151790 + 18 20.8017 0.000151790 + 19 24.8412 8.88178e-19 + 20 27.9929 0.00000 + 21 27.9929 0.00000 + 22 29.5964 0.00000 + 23 32.6413 0.00000 + 24 32.6413 0.00000 + 25 32.8600 0.00000 + 26 36.8101 0.00000 + 27 68.0879 0.00000 + 28 68.0879 0.00000 + 29 71.6142 0.00000 + 30 71.6580 0.00000 + 31 73.8573 0.00000 + 32 73.8573 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -67.1053 0.0160000 + 2 -67.1012 0.0160000 + 3 -32.9825 0.0160000 + 4 -32.9304 0.0160000 + 5 -32.9304 0.0160000 + 6 -32.7974 0.0160000 + 7 -32.7974 0.0160000 + 8 -32.7447 0.0160000 + 9 16.7784 0.0159977 + 10 16.9905 0.0159926 + 11 17.1211 0.0159855 + 12 17.1211 0.0159855 + 13 17.3835 0.0159493 + 14 17.3835 0.0159493 + 15 20.7781 0.000166641 + 16 20.7781 0.000166641 + 17 20.8017 0.000151790 + 18 20.8017 0.000151790 + 19 24.8412 8.88178e-19 + 20 27.9929 0.00000 + 21 27.9929 0.00000 + 22 29.5964 0.00000 + 23 32.6413 0.00000 + 24 32.6413 0.00000 + 25 32.8600 0.00000 + 26 36.8101 0.00000 + 27 68.0879 0.00000 + 28 68.0879 0.00000 + 29 71.6142 0.00000 + 30 71.6580 0.00000 + 31 73.8573 0.00000 + 32 73.8573 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -67.1147 0.0160000 + 2 -67.1013 0.0160000 + 3 -33.0809 0.0160000 + 4 -33.0507 0.0160000 + 5 -32.8152 0.0160000 + 6 -32.7853 0.0160000 + 7 -32.6836 0.0160000 + 8 -32.6528 0.0160000 + 9 15.1155 0.0160000 + 10 15.6573 0.0160000 + 11 17.4066 0.0159437 + 12 17.5684 0.0158873 + 13 18.7118 0.0124087 + 14 18.9392 0.0106016 + 15 20.1476 0.00135363 + 16 20.3939 0.000654067 + 17 20.7901 0.000158956 + 18 21.2024 2.61624e-05 + 19 21.5260 4.97992e-06 + 20 22.3141 3.51479e-08 + 21 27.8332 0.00000 + 22 30.3600 0.00000 + 23 39.0981 0.00000 + 24 41.7046 0.00000 + 25 41.8044 0.00000 + 26 42.6861 0.00000 + 27 55.7158 0.00000 + 28 58.8050 0.00000 + 29 60.4005 0.00000 + 30 60.4806 0.00000 + 31 62.9389 0.00000 + 32 67.2069 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -67.1053 0.0160000 + 2 -67.1012 0.0160000 + 3 -32.9825 0.0160000 + 4 -32.9304 0.0160000 + 5 -32.9304 0.0160000 + 6 -32.7974 0.0160000 + 7 -32.7974 0.0160000 + 8 -32.7447 0.0160000 + 9 16.7784 0.0159977 + 10 16.9905 0.0159926 + 11 17.1211 0.0159855 + 12 17.1211 0.0159855 + 13 17.3835 0.0159493 + 14 17.3835 0.0159493 + 15 20.7781 0.000166641 + 16 20.7781 0.000166641 + 17 20.8017 0.000151790 + 18 20.8017 0.000151790 + 19 24.8412 8.88178e-19 + 20 27.9929 0.00000 + 21 27.9929 0.00000 + 22 29.5964 0.00000 + 23 32.6413 0.00000 + 24 32.6413 0.00000 + 25 32.8600 0.00000 + 26 36.8101 0.00000 + 27 68.0879 0.00000 + 28 68.0879 0.00000 + 29 71.6142 0.00000 + 30 71.6580 0.00000 + 31 73.8573 0.00000 + 32 73.8573 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -67.1053 0.0160000 + 2 -67.1012 0.0160000 + 3 -32.9825 0.0160000 + 4 -32.9304 0.0160000 + 5 -32.9304 0.0160000 + 6 -32.7974 0.0160000 + 7 -32.7974 0.0160000 + 8 -32.7447 0.0160000 + 9 16.7784 0.0159977 + 10 16.9905 0.0159926 + 11 17.1211 0.0159855 + 12 17.1211 0.0159855 + 13 17.3835 0.0159493 + 14 17.3835 0.0159493 + 15 20.7781 0.000166641 + 16 20.7781 0.000166641 + 17 20.8017 0.000151790 + 18 20.8017 0.000151790 + 19 24.8412 8.88178e-19 + 20 27.9929 0.00000 + 21 27.9929 0.00000 + 22 29.5964 0.00000 + 23 32.6413 0.00000 + 24 32.6413 0.00000 + 25 32.8600 0.00000 + 26 36.8101 0.00000 + 27 68.0879 0.00000 + 28 68.0879 0.00000 + 29 71.6142 0.00000 + 30 71.6580 0.00000 + 31 73.8573 0.00000 + 32 73.8573 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -67.1288 0.0160000 + 2 -67.0936 0.0160000 + 3 -33.0148 0.0160000 + 4 -32.9359 0.0160000 + 5 -32.8433 0.0160000 + 6 -32.7655 0.0160000 + 7 -32.7649 0.0160000 + 8 -32.6859 0.0160000 + 9 14.2988 0.0160000 + 10 16.0743 0.0160000 + 11 17.5351 0.0159019 + 12 17.9503 0.0155278 + 13 18.1822 0.0150186 + 14 18.4238 0.0141113 + 15 19.6202 0.00443303 + 16 19.8379 0.00288172 + 17 20.3074 0.000855546 + 18 21.0225 5.99670e-05 + 19 21.0645 4.97095e-05 + 20 22.7565 1.22477e-09 + 21 31.2005 0.00000 + 22 35.9746 0.00000 + 23 37.0377 0.00000 + 24 42.0302 0.00000 + 25 42.6898 0.00000 + 26 44.3853 0.00000 + 27 49.6696 0.00000 + 28 53.9398 0.00000 + 29 58.2615 0.00000 + 30 60.1484 0.00000 + 31 61.7238 0.00000 + 32 64.4876 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -67.1117 0.0160000 + 2 -67.1009 0.0160000 + 3 -33.0396 0.0160000 + 4 -33.0284 0.0160000 + 5 -32.8581 0.0160000 + 6 -32.7994 0.0160000 + 7 -32.6960 0.0160000 + 8 -32.6922 0.0160000 + 9 15.7453 0.0160000 + 10 16.1748 0.0160000 + 11 17.2719 0.0159697 + 12 17.3412 0.0159582 + 13 18.0024 0.0154384 + 14 18.1534 0.0150988 + 15 20.4035 0.000634472 + 16 20.5239 0.000425282 + 17 20.8018 0.000151739 + 18 20.8935 0.000104417 + 19 22.6286 3.37460e-09 + 20 24.4280 8.52651e-17 + 21 27.9356 0.00000 + 22 30.7316 0.00000 + 23 34.0734 0.00000 + 24 38.0913 0.00000 + 25 38.4247 0.00000 + 26 41.7148 0.00000 + 27 58.8187 0.00000 + 28 62.9371 0.00000 + 29 64.2318 0.00000 + 30 67.4119 0.00000 + 31 69.6217 0.00000 + 32 72.3279 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -67.1237 0.0160000 + 2 -67.0953 0.0160000 + 3 -33.0135 0.0160000 + 4 -32.9694 0.0160000 + 5 -32.8838 0.0160000 + 6 -32.7729 0.0160000 + 7 -32.7238 0.0160000 + 8 -32.6868 0.0160000 + 9 14.8759 0.0160000 + 10 16.4585 0.0159997 + 11 17.2713 0.0159698 + 12 17.6128 0.0158649 + 13 17.7989 0.0157231 + 14 18.0137 0.0154172 + 15 20.0376 0.00180564 + 16 20.1272 0.00143037 + 17 20.7809 0.000164820 + 18 20.8584 0.000120709 + 19 21.3791 1.08665e-05 + 20 23.7438 1.50751e-13 + 21 31.5856 0.00000 + 22 32.0025 0.00000 + 23 36.1615 0.00000 + 24 36.6625 0.00000 + 25 43.8603 0.00000 + 26 45.5664 0.00000 + 27 50.8261 0.00000 + 28 56.2998 0.00000 + 29 58.9747 0.00000 + 30 63.6350 0.00000 + 31 67.6488 0.00000 + 32 67.9898 0.00000 + + + + -------------------------------------------- + !FINAL_ETOT_IS -6440.951125045494 eV + -------------------------------------------- + + +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 146.79 9 16.31 100.00 +Driver reading 0.05 1 0.05 0.03 +Input Init 0.04 1 0.04 0.02 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 146.74 1 146.74 99.97 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.00 1 0.00 0.00 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.00 1 0.00 0.00 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.10 1 0.10 0.07 +LCAO_Orbitals Read_Orbitals 0.10 1 0.10 0.07 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.00 9 0.00 0.00 +Sphbes Spherical_Bessel 0.03 6030 0.00 0.02 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 146.45 1 146.45 99.77 +ESolver_KS_LCAO Run 146.45 1 146.45 99.77 +ESolver_KS_LCAO beforescf 0.06 1 0.06 0.04 +ESolver_KS_LCAO beforesolver 0.05 1 0.05 0.03 +ESolver_KS_LCAO set_matrix_grid 0.02 1 0.02 0.02 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.02 1 0.02 0.01 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Record_adj for_2d 0.00 1 0.00 0.00 +Grid_Driver Find_atom 0.01 496 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.00 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.00 +PW_Basis_Sup recip2real 0.02 129 0.00 0.01 +PW_Basis_Sup gathers_scatterp 0.00 129 0.00 0.00 +Potential init_pot 0.01 1 0.01 0.00 +Potential update_from_charge 0.08 14 0.01 0.05 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.08 14 0.01 0.05 +H_Hartree_pw v_hartree 0.01 14 0.00 0.00 +PW_Basis_Sup real2recip 0.02 140 0.00 0.01 +PW_Basis_Sup gatherp_scatters 0.01 140 0.00 0.00 +PotXC cal_v_eff 0.07 14 0.01 0.05 +XC_Functional v_xc 0.07 14 0.01 0.05 +Potential interpolate_vrs 0.00 14 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 139.07 119 1.17 94.74 +HamiltLCAO updateHk 96.76 14994 0.01 65.92 +OperatorLCAO init 86.57 59976 0.00 58.98 +Veff contributeHR 86.28 238 0.36 58.78 +Gint_interface cal_gint 89.50 251 0.36 60.97 +Gint_interface cal_gint_vlocal 82.72 238 0.35 56.35 +Gint_Tools cal_psir_ylm 8.15 36144 0.00 5.55 +Gint_k transfer_pvpR 3.56 238 0.01 2.43 +OverlapNew calculate_SR 0.10 1 0.10 0.06 +OverlapNew contributeHk 4.51 14994 0.00 3.07 +EkineticNew contributeHR 0.10 238 0.00 0.06 +EkineticNew calculate_HR 0.10 1 0.10 0.06 +NonlocalNew contributeHR 0.12 238 0.00 0.08 +NonlocalNew calculate_HR 0.07 1 0.07 0.05 +OperatorScLambda contributeHk 0.49 14994 0.00 0.33 +SpinConstrain cal_h_lambda 0.46 14994 0.00 0.31 +OperatorLCAO contributeHk 5.04 14994 0.00 3.43 +HSolverLCAO hamiltSolvePsiK 33.50 14994 0.00 22.82 +DiagoElpa elpa_solve 29.21 14994 0.00 19.90 +ElecStateLCAO psiToRho 7.61 13 0.59 5.18 +elecstate cal_dm 0.65 119 0.01 0.44 +psiMulPsiMpi pdgemm 0.62 14994 0.00 0.42 +DensityMatrix cal_DMR 0.38 13 0.03 0.26 + Local_Orbital_wfc wfc_2d_to_grid 1.28 15120 0.00 0.87 +Gint transfer_DMR 0.22 13 0.02 0.15 +Gint_interface cal_gint_rho 6.78 13 0.52 4.62 +HamiltLCAO updateSk 4.90 16884 0.00 3.34 +Charge_Mixing get_drho 0.00 13 0.00 0.00 +Charge mix_rho 0.00 12 0.00 0.00 +Charge Pulay_mixing 0.00 12 0.00 0.00 +SpinConstrain cal_mw_from_lambda 122.77 106 1.16 83.64 +ModuleIO write_istate_info 0.02 1 0.02 0.01 +------------------------------------------------------------------------------------ + + NAME---------------|MEMORY(MB)-------- + total 459.7 + Gint::DMRGint 88.75 + pvpR_reduced 88.37 + LOC::DM_R 88.37 + Gint::hRGint 44.38 +TwoCenterTable: Kinetic 25.85 +TwoCenterTable: Overlap 25.85 +TwoCenterTable: Nonlocal 17.78 + meshball_pos 11.71 + GT::index2ucell 9.735 + GT::index2normal 8.676 + PW_B_K::gcar 7.836 + DensityMatrix::DMR 6.662 + DensityMatrix::DMK 5.606 + SLTK::Epd_atom_info 4.513 + Grid::AtomLink 4.245 + HamiltLCAO::hR 3.331 + HamiltLCAO::sR 2.989 + PW_B_K::gk2 2.612 + RealGauntTable 1.889 + FFT::grid 1.819 + Pot::veff_smooth 1.281 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Nov 17 17:00:25 2023 + Finish Time : Fri Nov 17 17:02:52 2023 + Total Time : 0 h 2 mins 27 secs diff --git a/examples/spin_polarized/FM_deltaspin/reference/scf.output.ref b/examples/spin_polarized/FM_deltaspin/reference/scf.output.ref new file mode 100644 index 0000000000..4773004328 --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin/reference/scf.output.ref @@ -0,0 +1,435 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Fri Nov 17 17:00:25 2023 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 12 * 12 * 12 + DONE(0.0810327 SEC) : SETUP UNITCELL + DONE(0.0944458 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS NBASE + 2 126 16 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe 4s2p2d1f-9au 27 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.0996767 SEC) : INIT PLANEWAVE + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.377003 SEC) : INIT SCF + ITER TMAG AMAG ETOT(eV) EDIFF(eV) DRHO TIME(s) + GE1 5.80e+00 5.81e+00 -6.438304e+03 0.000000e+00 1.313e-01 2.110e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 0.0000000000e+00 +ATOM 2 0.0000000000e+00 +initial spin: +ATOM 1 3.1937266492e+00 +ATOM 2 3.1937266492e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 1 -- 1 RMS = 9.7172664921e-01 +Step (Outer -- Inner) = 1 -- 2 RMS = 1.0945634394e+00 +Step (Outer -- Inner) = 1 -- 3 RMS = 4.7629898405e-01 +Step (Outer -- Inner) = 1 -- 4 RMS = 5.2147401683e-02 +Step (Outer -- Inner) = 1 -- 5 RMS = 8.0570804513e-04 +Step (Outer -- Inner) = 1 -- 6 RMS = 2.0228507092e-07 +Step (Outer -- Inner) = 1 -- 7 RMS = 8.2646195091e-13 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE2 3.96e+00 4.15e+00 -6.435930e+03 2.373248e+00 1.755e-01 1.570e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -7.7197782226e-02 +ATOM 2 -7.7197782226e-02 +initial spin: +ATOM 1 2.2219997977e+00 +ATOM 2 2.2219997977e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 2 -- 1 RMS = 2.0228507092e-07 +Step (Outer -- Inner) = 2 -- 2 RMS = 2.5521778749e-01 +Step (Outer -- Inner) = 2 -- 3 RMS = 2.0787304898e-02 +Step (Outer -- Inner) = 2 -- 4 RMS = 1.2689611961e-04 +Step (Outer -- Inner) = 2 -- 5 RMS = 4.4337911120e-09 +Step (Outer -- Inner) = 2 -- 6 RMS = 2.9817126546e-10 +Step (Outer -- Inner) = 2 -- 7 RMS = 1.4776847296e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE3 4.00e+00 4.20e+00 -6.440844e+03 -4.913503e+00 2.159e-01 1.567e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -9.3316431040e-02 +ATOM 2 -9.3316431040e-02 +initial spin: +ATOM 1 2.2219999997e+00 +ATOM 2 2.2219999997e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 3 -- 1 RMS = 2.9817126546e-10 +Step (Outer -- Inner) = 3 -- 2 RMS = 2.4490973134e+00 +Step (Outer -- Inner) = 3 -- 3 RMS = 3.2490774789e-01 +Step (Outer -- Inner) = 3 -- 4 RMS = 2.3803829817e-02 +Step (Outer -- Inner) = 3 -- 5 RMS = 1.6521662003e-04 +Step (Outer -- Inner) = 3 -- 6 RMS = 8.2402242807e-09 +Step (Outer -- Inner) = 3 -- 7 RMS = 3.9720546452e-15 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE4 3.89e+00 4.01e+00 -6.440762e+03 8.163262e-02 2.752e-02 1.569e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -9.8393553991e-03 +ATOM 2 -9.8393553991e-03 +initial spin: +ATOM 1 2.2219999918e+00 +ATOM 2 2.2219999918e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 4 -- 1 RMS = 8.2402242807e-09 +Step (Outer -- Inner) = 4 -- 2 RMS = 2.0379148389e-01 +Step (Outer -- Inner) = 4 -- 3 RMS = 1.0404349870e-02 +Step (Outer -- Inner) = 4 -- 4 RMS = 2.9405584890e-05 +Step (Outer -- Inner) = 4 -- 5 RMS = 1.1945644510e-10 +Step (Outer -- Inner) = 4 -- 6 RMS = 8.5512516829e-13 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE5 3.95e+00 4.05e+00 -6.440860e+03 -9.786303e-02 2.073e-02 1.337e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.2441201765e-03 +ATOM 2 1.2441201766e-03 +initial spin: +ATOM 1 2.2219999999e+00 +ATOM 2 2.2219999999e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 5 -- 1 RMS = 1.1945644510e-10 +Step (Outer -- Inner) = 5 -- 2 RMS = 3.3572266722e-02 +Step (Outer -- Inner) = 5 -- 3 RMS = 3.2707727373e-04 +Step (Outer -- Inner) = 5 -- 4 RMS = 3.0291865016e-08 +Step (Outer -- Inner) = 5 -- 5 RMS = 5.3124171819e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000001e+00 +ATOM 2 2.2220000001e+00 +Inner optimization for lambda ends. +=============================================================================== + GE6 3.93e+00 4.03e+00 -6.440956e+03 -9.601026e-02 4.535e-03 1.106e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -5.9095444798e-04 +ATOM 2 -5.9095444802e-04 +initial spin: +ATOM 1 2.2219999697e+00 +ATOM 2 2.2219999697e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 6 -- 1 RMS = 3.0291865016e-08 +Step (Outer -- Inner) = 6 -- 2 RMS = 5.6583727073e-03 +Step (Outer -- Inner) = 6 -- 3 RMS = 9.0996866382e-06 +Step (Outer -- Inner) = 6 -- 4 RMS = 5.0262393143e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000001e+00 +ATOM 2 2.2220000001e+00 +Inner optimization for lambda ends. +=============================================================================== + GE7 3.94e+00 4.02e+00 -6.440952e+03 3.846996e-03 3.910e-03 8.742e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -9.0007907108e-04 +ATOM 2 -9.0007907030e-04 +initial spin: +ATOM 1 2.2219909003e+00 +ATOM 2 2.2219909003e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 7 -- 1 RMS = 9.0996866382e-06 +Step (Outer -- Inner) = 7 -- 2 RMS = 2.2650350207e-02 +Step (Outer -- Inner) = 7 -- 3 RMS = 1.4109945003e-04 +Step (Outer -- Inner) = 7 -- 4 RMS = 5.7225762071e-09 +Step (Outer -- Inner) = 7 -- 5 RMS = 1.5829051303e-10 +Step (Outer -- Inner) = 7 -- 6 RMS = 4.9933524251e-12 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE8 3.94e+00 4.03e+00 -6.440947e+03 5.341974e-03 2.888e-03 1.336e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 3.4351582405e-04 +ATOM 2 3.4351582315e-04 +initial spin: +ATOM 1 2.2220000002e+00 +ATOM 2 2.2220000002e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 8 -- 1 RMS = 1.5829051303e-10 +Step (Outer -- Inner) = 8 -- 2 RMS = 8.3482977260e-03 +Step (Outer -- Inner) = 8 -- 3 RMS = 1.9712875469e-05 +Step (Outer -- Inner) = 8 -- 4 RMS = 1.3725015465e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE9 3.94e+00 4.02e+00 -6.440952e+03 -4.975158e-03 4.683e-04 8.736e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.1682817251e-04 +ATOM 2 -1.1682816890e-04 +initial spin: +ATOM 1 2.2219802871e+00 +ATOM 2 2.2219802871e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 9 -- 1 RMS = 1.9712875469e-05 +Step (Outer -- Inner) = 9 -- 2 RMS = 2.8683950144e-03 +Step (Outer -- Inner) = 9 -- 3 RMS = 2.3048131779e-06 +Step (Outer -- Inner) = 9 -- 4 RMS = 2.1235734991e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE10 3.94e+00 4.03e+00 -6.440951e+03 1.032192e-03 1.040e-04 8.719e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 4.0657733295e-05 +ATOM 2 4.0657728686e-05 +initial spin: +ATOM 1 2.2219976952e+00 +ATOM 2 2.2219976952e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 10 -- 1 RMS = 2.3048131779e-06 +Step (Outer -- Inner) = 10 -- 2 RMS = 2.2359516463e-04 +Step (Outer -- Inner) = 10 -- 3 RMS = 1.4351656499e-08 +Step (Outer -- Inner) = 10 -- 4 RMS = 1.6700984272e-10 +Step (Outer -- Inner) = 10 -- 5 RMS = 7.7302404789e-13 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE11 3.94e+00 4.03e+00 -6.440951e+03 -8.409480e-05 6.250e-05 1.104e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 2.8362971477e-05 +ATOM 2 2.8362977888e-05 +initial spin: +ATOM 1 2.2220000002e+00 +ATOM 2 2.2220000002e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 11 -- 1 RMS = 1.6700984272e-10 +Step (Outer -- Inner) = 11 -- 2 RMS = 1.9289330200e-04 +Step (Outer -- Inner) = 11 -- 3 RMS = 1.0875604133e-08 +Step (Outer -- Inner) = 11 -- 4 RMS = 2.1064902072e-10 +Step (Outer -- Inner) = 11 -- 5 RMS = 6.7472606668e-12 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE12 3.94e+00 4.03e+00 -6.440951e+03 -7.304521e-05 4.105e-05 1.104e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 1.7757316327e-05 +ATOM 2 1.7757219297e-05 +initial spin: +ATOM 1 2.2220000002e+00 +ATOM 2 2.2220000002e+00 +target spin: +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Step (Outer -- Inner) = 12 -- 1 RMS = 2.1064902072e-10 +Step (Outer -- Inner) = 12 -- 2 RMS = 2.4956229908e-04 +Step (Outer -- Inner) = 12 -- 3 RMS = 1.7298735105e-08 +Step (Outer -- Inner) = 12 -- 4 RMS = 1.5738195507e-10 +Step (Outer -- Inner) = 12 -- 5 RMS = 8.5512447929e-12 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 2.2220000000e+00 +ATOM 2 2.2220000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE13 3.94e+00 4.03e+00 -6.440951e+03 -9.438437e-05 1.134e-06 1.104e+01 +Total Magnetism on atom: 0 (2.2220000002185096e+00) +Total Magnetism on atom: 1 (2.2220000000423283e+00) +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 146.79 9 16.31 100.00 +Driver reading 0.05 1 0.05 0.03 +Input Init 0.04 1 0.04 0.02 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 146.74 1 146.74 99.97 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.00 1 0.00 0.00 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.00 1 0.00 0.00 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.10 1 0.10 0.07 +LCAO_Orbitals Read_Orbitals 0.10 1 0.10 0.07 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.00 9 0.00 0.00 +Sphbes Spherical_Bessel 0.03 6030 0.00 0.02 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 146.45 1 146.45 99.77 +ESolver_KS_LCAO Run 146.45 1 146.45 99.77 +ESolver_KS_LCAO beforescf 0.06 1 0.06 0.04 +ESolver_KS_LCAO beforesolver 0.05 1 0.05 0.03 +ESolver_KS_LCAO set_matrix_grid 0.02 1 0.02 0.02 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.02 1 0.02 0.01 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Record_adj for_2d 0.00 1 0.00 0.00 +Grid_Driver Find_atom 0.01 496 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.00 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.00 +PW_Basis_Sup recip2real 0.02 129 0.00 0.01 +PW_Basis_Sup gathers_scatterp 0.00 129 0.00 0.00 +Potential init_pot 0.01 1 0.01 0.00 +Potential update_from_charge 0.08 14 0.01 0.05 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.08 14 0.01 0.05 +H_Hartree_pw v_hartree 0.01 14 0.00 0.00 +PW_Basis_Sup real2recip 0.02 140 0.00 0.01 +PW_Basis_Sup gatherp_scatters 0.01 140 0.00 0.00 +PotXC cal_v_eff 0.07 14 0.01 0.05 +XC_Functional v_xc 0.07 14 0.01 0.05 +Potential interpolate_vrs 0.00 14 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 139.07 119 1.17 94.74 +HamiltLCAO updateHk 96.76 14994 0.01 65.92 +OperatorLCAO init 86.57 59976 0.00 58.98 +Veff contributeHR 86.28 238 0.36 58.78 +Gint_interface cal_gint 89.50 251 0.36 60.97 +Gint_interface cal_gint_vlocal 82.72 238 0.35 56.35 +Gint_Tools cal_psir_ylm 8.15 36144 0.00 5.55 +Gint_k transfer_pvpR 3.56 238 0.01 2.43 +OverlapNew calculate_SR 0.10 1 0.10 0.06 +OverlapNew contributeHk 4.51 14994 0.00 3.07 +EkineticNew contributeHR 0.10 238 0.00 0.06 +EkineticNew calculate_HR 0.10 1 0.10 0.06 +NonlocalNew contributeHR 0.12 238 0.00 0.08 +NonlocalNew calculate_HR 0.07 1 0.07 0.05 +OperatorScLambda contributeHk 0.49 14994 0.00 0.33 +SpinConstrain cal_h_lambda 0.46 14994 0.00 0.31 +OperatorLCAO contributeHk 5.04 14994 0.00 3.43 +HSolverLCAO hamiltSolvePsiK 33.50 14994 0.00 22.82 +DiagoElpa elpa_solve 29.21 14994 0.00 19.90 +ElecStateLCAO psiToRho 7.61 13 0.59 5.18 +elecstate cal_dm 0.65 119 0.01 0.44 +psiMulPsiMpi pdgemm 0.62 14994 0.00 0.42 +DensityMatrix cal_DMR 0.38 13 0.03 0.26 + Local_Orbital_wfc wfc_2d_to_grid 1.28 15120 0.00 0.87 +Gint transfer_DMR 0.22 13 0.02 0.15 +Gint_interface cal_gint_rho 6.78 13 0.52 4.62 +HamiltLCAO updateSk 4.90 16884 0.00 3.34 +Charge_Mixing get_drho 0.00 13 0.00 0.00 +Charge mix_rho 0.00 12 0.00 0.00 +Charge Pulay_mixing 0.00 12 0.00 0.00 +SpinConstrain cal_mw_from_lambda 122.77 106 1.16 83.64 +ModuleIO write_istate_info 0.02 1 0.02 0.01 +------------------------------------------------------------------------------------ + + ---------------------------------------------------------- + + START Time : Fri Nov 17 17:00:25 2023 + FINISH Time : Fri Nov 17 17:02:52 2023 + TOTAL Time : 147 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/spin_polarized/FM_deltaspin/run.sh b/examples/spin_polarized/FM_deltaspin/run.sh new file mode 100644 index 0000000000..5a57ee041d --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin/run.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV) +ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV) +ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV) + +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/mulliken.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job is failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/spin_polarized/FM_deltaspin/sc.json b/examples/spin_polarized/FM_deltaspin/sc.json new file mode 100644 index 0000000000..7bae84e1c0 --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin/sc.json @@ -0,0 +1,21 @@ +[ + { + "element": "Fe", + "itype": 0, + "ScDecayGrad": 0.9, + "ScAtomData": [ + { + "index": 0, + "lambda": 0, + "target_mag": 2.222, + "constrain": 1 + }, + { + "index": 1, + "lambda": 0, + "target_mag": 2.222, + "constrain": 1 + } + ] + } +] diff --git a/examples/spin_polarized/FM_deltaspin_constrain_value/INPUT b/examples/spin_polarized/FM_deltaspin_constrain_value/INPUT new file mode 100644 index 0000000000..bc4154b5f1 --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin_constrain_value/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +suffix ABACUS +calculation scf +ecutwfc 100 +scf_thr 1.0e-5 +scf_nmax 200 +out_chg 0 +smearing_method gaussian +smearing_sigma 0.07 +mixing_type pulay +mixing_ndim 10 +mixing_beta 0.1 +ks_solver genelpa +basis_type lcao +symmetry 0 +nspin 2 +out_mul true + +#deltaspin +sc_mag_switch 1 +decay_grad_switch 0 +sc_thr 1e-10 +nsc 100 +nsc_min 2 +sc_file sc.json +alpha_trial 0.01 +sccut 3 diff --git a/examples/spin_polarized/FM_deltaspin_constrain_value/KPT b/examples/spin_polarized/FM_deltaspin_constrain_value/KPT new file mode 100644 index 0000000000..abc57daebe --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin_constrain_value/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +5 5 5 0 0 0 diff --git a/examples/spin_polarized/FM_deltaspin_constrain_value/STRU b/examples/spin_polarized/FM_deltaspin_constrain_value/STRU new file mode 100644 index 0000000000..3ae618f1a2 --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin_constrain_value/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Fe 55.845 Fe_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Fe_gga_9au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS + 2.8328152400000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 2.8328152400000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 2.8328152400000000 +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 +0.0 0.0 0.0 mag 5 +0.5 0.5 0.5 mag 5 diff --git a/examples/spin_polarized/FM_deltaspin_constrain_value/reference/mulliken.txt.ref b/examples/spin_polarized/FM_deltaspin_constrain_value/reference/mulliken.txt.ref new file mode 100644 index 0000000000..22240fa871 --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin_constrain_value/reference/mulliken.txt.ref @@ -0,0 +1,96 @@ +STEP: 0 +CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM + Total charge of spin 1: 16.56 + Total charge of spin 2: 13.36 + Total charge: 29.93 +Decomposed Mulliken populations +0 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2437 0.2599 0.5036 -0.01617 + sum over m 0.2437 0.2599 0.5036 -0.01617 +s 1 0.8918 0.8955 1.787 -0.003629 + sum over m 0.8918 0.8955 1.787 -0.003629 +s 2 0.0141 0.02607 0.04016 -0.01197 + sum over m 0.0141 0.02607 0.04016 -0.01197 +s 3 -0.0003852 0.0001203 -0.0002649 -0.0005055 + sum over m -0.0003852 0.0001203 -0.0002649 -0.0005055 + sum over m+zeta 1.149 1.182 2.331 -0.03228 +pz 0 1.001 1.003 2.004 -0.001626 +px 0 1.001 1.003 2.004 -0.001626 +py 0 1.001 1.003 2.004 -0.001626 + sum over m 3.004 3.009 6.013 -0.004877 +pz 1 0.01326 0.01674 0.03 -0.003475 +px 1 0.01326 0.01674 0.03 -0.003475 +py 1 0.01326 0.01674 0.03 -0.003475 + sum over m 0.03978 0.05021 0.08999 -0.01043 + sum over m+zeta 3.044 3.059 6.103 -0.0153 +dz^2 0 0.8732 0.3734 1.247 0.4998 +dxz 0 0.7838 0.5645 1.348 0.2193 +dyz 0 0.7838 0.5645 1.348 0.2193 +dx^2-y^2 0 0.8732 0.3734 1.247 0.4998 +dxy 0 0.7838 0.5645 1.348 0.2193 + sum over m 4.098 2.44 6.538 1.657 +dz^2 1 -0.003023 0.0001067 -0.002916 -0.003129 +dxz 1 -0.0008208 0.0003671 -0.0004537 -0.001188 +dyz 1 -0.0008208 0.0003671 -0.0004537 -0.001188 +dx^2-y^2 1 -0.003023 0.0001067 -0.002916 -0.003129 +dxy 1 -0.0008208 0.0003671 -0.0004537 -0.001188 + sum over m -0.008508 0.001315 -0.007193 -0.009822 + sum over m+zeta 4.089 2.442 6.531 1.648 +fz^3 0 -0.000195 -3.561e-05 -0.0002306 -0.0001594 +fxz^2 0 -4.842e-05 -8.91e-05 -0.0001375 4.068e-05 +fyz^2 0 -4.842e-05 -8.91e-05 -0.0001375 4.068e-05 +fzx^2-zy^2 0 3.955e-05 -0.0001212 -8.165e-05 0.0001607 +fxyz 0 0.000213 0.0002227 0.0004356 -9.714e-06 +fx^3-3*xy^2 0 -0.0001071 -6.77e-05 -0.0001748 -3.936e-05 +f3yx^2-y^3 0 -0.0001071 -6.77e-05 -0.0001748 -3.936e-05 + sum over m -0.0002535 -0.0002477 -0.0005012 -5.764e-06 + sum over m+zeta -0.0002535 -0.0002477 -0.0005012 -5.764e-06 +Total Charge on atom: Fe 14.96 +Total Magnetism on atom: Fe 1.6 + + +1 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.2437 0.2599 0.5036 -0.01617 + sum over m 0.2437 0.2599 0.5036 -0.01617 +s 1 0.8918 0.8955 1.787 -0.003629 + sum over m 0.8918 0.8955 1.787 -0.003629 +s 2 0.0141 0.02607 0.04016 -0.01197 + sum over m 0.0141 0.02607 0.04016 -0.01197 +s 3 -0.0003852 0.0001203 -0.0002649 -0.0005055 + sum over m -0.0003852 0.0001203 -0.0002649 -0.0005055 + sum over m+zeta 1.149 1.182 2.331 -0.03228 +pz 0 1.001 1.003 2.004 -0.001626 +px 0 1.001 1.003 2.004 -0.001626 +py 0 1.001 1.003 2.004 -0.001626 + sum over m 3.004 3.009 6.013 -0.004877 +pz 1 0.01326 0.01674 0.03 -0.003475 +px 1 0.01326 0.01674 0.03 -0.003475 +py 1 0.01326 0.01674 0.03 -0.003475 + sum over m 0.03978 0.05021 0.08999 -0.01043 + sum over m+zeta 3.044 3.059 6.103 -0.0153 +dz^2 0 0.8732 0.3734 1.247 0.4998 +dxz 0 0.7838 0.5645 1.348 0.2193 +dyz 0 0.7838 0.5645 1.348 0.2193 +dx^2-y^2 0 0.8732 0.3734 1.247 0.4998 +dxy 0 0.7838 0.5645 1.348 0.2193 + sum over m 4.098 2.44 6.538 1.657 +dz^2 1 -0.003023 0.0001067 -0.002916 -0.003129 +dxz 1 -0.0008208 0.0003671 -0.0004537 -0.001188 +dyz 1 -0.0008208 0.0003671 -0.0004537 -0.001188 +dx^2-y^2 1 -0.003023 0.0001067 -0.002916 -0.003129 +dxy 1 -0.0008208 0.0003671 -0.0004537 -0.001188 + sum over m -0.008508 0.001315 -0.007193 -0.009822 + sum over m+zeta 4.089 2.442 6.531 1.648 +fz^3 0 -0.000195 -3.561e-05 -0.0002306 -0.0001594 +fxz^2 0 -4.842e-05 -8.91e-05 -0.0001375 4.068e-05 +fyz^2 0 -4.842e-05 -8.91e-05 -0.0001375 4.068e-05 +fzx^2-zy^2 0 3.955e-05 -0.0001212 -8.165e-05 0.0001607 +fxyz 0 0.000213 0.0002227 0.0004356 -9.714e-06 +fx^3-3*xy^2 0 -0.0001071 -6.77e-05 -0.0001748 -3.936e-05 +f3yx^2-y^3 0 -0.0001071 -6.77e-05 -0.0001748 -3.936e-05 + sum over m -0.0002535 -0.0002477 -0.0005012 -5.763e-06 + sum over m+zeta -0.0002535 -0.0002477 -0.0005012 -5.763e-06 +Total Charge on atom: Fe 14.96 +Total Magnetism on atom: Fe 1.6 + + diff --git a/examples/spin_polarized/FM_deltaspin_constrain_value/reference/running_scf.log.ref b/examples/spin_polarized/FM_deltaspin_constrain_value/reference/running_scf.log.ref new file mode 100644 index 0000000000..ed721692c9 --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin_constrain_value/reference/running_scf.log.ref @@ -0,0 +1,5374 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Start Time is Fri Nov 17 17:00:21 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 16 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = Fe + L=0, number of zeta = 4 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 2 + magnetization of element 1 = 5 + + TOTAL ATOM NUMBER = 2 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Fe1 0.0000000000 0.0000000000 0.0000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Fe2 0.5000000000 0.5000000000 0.5000000000 +5.0000 0.0000000000 0.0000000000 0.0000000000 + + The readin total magnetization is 10 + + Volume (Bohr^3) = 153.409 + Volume (A^3) = 22.7329 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +2.83282 +0 +0 + +0 +2.83282 +0 + +0 +0 +2.83282 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.353006 -0 +0 + -0 +0.353006 -0 + +0 -0 +0.353006 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Fe_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 16 + lmax = 2 + number of zeta = 0 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 0 + NLOCAL = 54 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + fft grid for charge/potential = [ 36, 36, 36 ] + fft grid division = [ 3, 3, 3 ] + big fft grid for charge/potential = [ 12, 12, 12 ] + nbxx = 144 + nrxx = 3888 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 20719 + number of sticks = 917 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 56 1296 + 2 56 1296 + 3 56 1296 + 4 57 1295 + 5 57 1295 + 6 57 1295 + 7 57 1295 + 8 59 1295 + 9 59 1295 + 10 58 1294 + 11 58 1294 + 12 58 1294 + 13 58 1294 + 14 57 1295 + 15 57 1295 + 16 57 1295 + --------------- sum ------------------- + 16 917 20719 + number of |g| = 202 + max |g| = 36.1378 + min |g| = 0.124613 + + SETUP THE ELECTRONS NUMBER + electron number of element Fe = 16 + total electron number of element Fe = 32 + AUTOSET number of electrons: = 32 + DONE : SETUP UNITCELL Time : 0.0712241 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 2 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 125 + nkstot_ibz = 63 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 0.008 0 + 2 -0.2 0 0 0.016 1 + 3 -0.4 0 0 0.016 2 + 4 0 -0.2 0 0.016 5 + 5 -0.2 -0.2 0 0.016 6 + 6 -0.4 -0.2 0 0.016 7 + 7 0.4 -0.2 0 0.016 8 + 8 0.2 -0.2 0 0.016 9 + 9 0 -0.4 0 0.016 10 + 10 -0.2 -0.4 0 0.016 11 + 11 -0.4 -0.4 0 0.016 12 + 12 0.4 -0.4 0 0.016 13 + 13 0.2 -0.4 0 0.016 14 + 14 0 0 -0.2 0.016 25 + 15 -0.2 0 -0.2 0.016 26 + 16 -0.4 0 -0.2 0.016 27 + 17 0.4 0 -0.2 0.016 28 + 18 0.2 0 -0.2 0.016 29 + 19 0 -0.2 -0.2 0.016 30 + 20 -0.2 -0.2 -0.2 0.016 31 + 21 -0.4 -0.2 -0.2 0.016 32 + 22 0.4 -0.2 -0.2 0.016 33 + 23 0.2 -0.2 -0.2 0.016 34 + 24 0 -0.4 -0.2 0.016 35 + 25 -0.2 -0.4 -0.2 0.016 36 + 26 -0.4 -0.4 -0.2 0.016 37 + 27 0.4 -0.4 -0.2 0.016 38 + 28 0.2 -0.4 -0.2 0.016 39 + 29 0 0.4 -0.2 0.016 40 + 30 -0.2 0.4 -0.2 0.016 41 + 31 -0.4 0.4 -0.2 0.016 42 + 32 0.4 0.4 -0.2 0.016 43 + 33 0.2 0.4 -0.2 0.016 44 + 34 0 0.2 -0.2 0.016 45 + 35 -0.2 0.2 -0.2 0.016 46 + 36 -0.4 0.2 -0.2 0.016 47 + 37 0.4 0.2 -0.2 0.016 48 + 38 0.2 0.2 -0.2 0.016 49 + 39 0 0 -0.4 0.016 50 + 40 -0.2 0 -0.4 0.016 51 + 41 -0.4 0 -0.4 0.016 52 + 42 0.4 0 -0.4 0.016 53 + 43 0.2 0 -0.4 0.016 54 + 44 0 -0.2 -0.4 0.016 55 + 45 -0.2 -0.2 -0.4 0.016 56 + 46 -0.4 -0.2 -0.4 0.016 57 + 47 0.4 -0.2 -0.4 0.016 58 + 48 0.2 -0.2 -0.4 0.016 59 + 49 0 -0.4 -0.4 0.016 60 + 50 -0.2 -0.4 -0.4 0.016 61 + 51 -0.4 -0.4 -0.4 0.016 62 + 52 0.4 -0.4 -0.4 0.016 63 + 53 0.2 -0.4 -0.4 0.016 64 + 54 0 0.4 -0.4 0.016 65 + 55 -0.2 0.4 -0.4 0.016 66 + 56 -0.4 0.4 -0.4 0.016 67 + 57 0.4 0.4 -0.4 0.016 68 + 58 0.2 0.4 -0.4 0.016 69 + 59 0 0.2 -0.4 0.016 70 + 60 -0.2 0.2 -0.4 0.016 71 + 61 -0.4 0.2 -0.4 0.016 72 + 62 0.4 0.2 -0.4 0.016 73 + 63 0.2 0.2 -0.4 0.016 74 + nkstot now = 63 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + + k-point number in this process = 63 + minimum distributed K point number = 63 + nks(nspin=2) = 126 + nkstot(nspin=2) = 126 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.0706011 0 0 0.016 + 3 -0.141202 0 0 0.016 + 4 0 -0.0706011 0 0.016 + 5 -0.0706011 -0.0706011 0 0.016 + 6 -0.141202 -0.0706011 0 0.016 + 7 0.141202 -0.0706011 0 0.016 + 8 0.0706011 -0.0706011 0 0.016 + 9 0 -0.141202 0 0.016 + 10 -0.0706011 -0.141202 0 0.016 + 11 -0.141202 -0.141202 0 0.016 + 12 0.141202 -0.141202 0 0.016 + 13 0.0706011 -0.141202 0 0.016 + 14 0 0 -0.0706011 0.016 + 15 -0.0706011 0 -0.0706011 0.016 + 16 -0.141202 0 -0.0706011 0.016 + 17 0.141202 0 -0.0706011 0.016 + 18 0.0706011 0 -0.0706011 0.016 + 19 0 -0.0706011 -0.0706011 0.016 + 20 -0.0706011 -0.0706011 -0.0706011 0.016 + 21 -0.141202 -0.0706011 -0.0706011 0.016 + 22 0.141202 -0.0706011 -0.0706011 0.016 + 23 0.0706011 -0.0706011 -0.0706011 0.016 + 24 0 -0.141202 -0.0706011 0.016 + 25 -0.0706011 -0.141202 -0.0706011 0.016 + 26 -0.141202 -0.141202 -0.0706011 0.016 + 27 0.141202 -0.141202 -0.0706011 0.016 + 28 0.0706011 -0.141202 -0.0706011 0.016 + 29 0 0.141202 -0.0706011 0.016 + 30 -0.0706011 0.141202 -0.0706011 0.016 + 31 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0.141202 0.141202 -0.141202 0.016 + 58 0.0706011 0.141202 -0.141202 0.016 + 59 0 0.0706011 -0.141202 0.016 + 60 -0.0706011 0.0706011 -0.141202 0.016 + 61 -0.141202 0.0706011 -0.141202 0.016 + 62 0.141202 0.0706011 -0.141202 0.016 + 63 0.0706011 0.0706011 -0.141202 0.016 + 64 0 0 0 0.008 + 65 -0.0706011 0 0 0.016 + 66 -0.141202 0 0 0.016 + 67 0 -0.0706011 0 0.016 + 68 -0.0706011 -0.0706011 0 0.016 + 69 -0.141202 -0.0706011 0 0.016 + 70 0.141202 -0.0706011 0 0.016 + 71 0.0706011 -0.0706011 0 0.016 + 72 0 -0.141202 0 0.016 + 73 -0.0706011 -0.141202 0 0.016 + 74 -0.141202 -0.141202 0 0.016 + 75 0.141202 -0.141202 0 0.016 + 76 0.0706011 -0.141202 0 0.016 + 77 0 0 -0.0706011 0.016 + 78 -0.0706011 0 -0.0706011 0.016 + 79 -0.141202 0 -0.0706011 0.016 + 80 0.141202 0 -0.0706011 0.016 + 81 0.0706011 0 -0.0706011 0.016 + 82 0 -0.0706011 -0.0706011 0.016 + 83 -0.0706011 -0.0706011 -0.0706011 0.016 + 84 -0.141202 -0.0706011 -0.0706011 0.016 + 85 0.141202 -0.0706011 -0.0706011 0.016 + 86 0.0706011 -0.0706011 -0.0706011 0.016 + 87 0 -0.141202 -0.0706011 0.016 + 88 -0.0706011 -0.141202 -0.0706011 0.016 + 89 -0.141202 -0.141202 -0.0706011 0.016 + 90 0.141202 -0.141202 -0.0706011 0.016 + 91 0.0706011 -0.141202 -0.0706011 0.016 + 92 0 0.141202 -0.0706011 0.016 + 93 -0.0706011 0.141202 -0.0706011 0.016 + 94 -0.141202 0.141202 -0.0706011 0.016 + 95 0.141202 0.141202 -0.0706011 0.016 + 96 0.0706011 0.141202 -0.0706011 0.016 + 97 0 0.0706011 -0.0706011 0.016 + 98 -0.0706011 0.0706011 -0.0706011 0.016 + 99 -0.141202 0.0706011 -0.0706011 0.016 + 100 0.141202 0.0706011 -0.0706011 0.016 + 101 0.0706011 0.0706011 -0.0706011 0.016 + 102 0 0 -0.141202 0.016 + 103 -0.0706011 0 -0.141202 0.016 + 104 -0.141202 0 -0.141202 0.016 + 105 0.141202 0 -0.141202 0.016 + 106 0.0706011 0 -0.141202 0.016 + 107 0 -0.0706011 -0.141202 0.016 + 108 -0.0706011 -0.0706011 -0.141202 0.016 + 109 -0.141202 -0.0706011 -0.141202 0.016 + 110 0.141202 -0.0706011 -0.141202 0.016 + 111 0.0706011 -0.0706011 -0.141202 0.016 + 112 0 -0.141202 -0.141202 0.016 + 113 -0.0706011 -0.141202 -0.141202 0.016 + 114 -0.141202 -0.141202 -0.141202 0.016 + 115 0.141202 -0.141202 -0.141202 0.016 + 116 0.0706011 -0.141202 -0.141202 0.016 + 117 0 0.141202 -0.141202 0.016 + 118 -0.0706011 0.141202 -0.141202 0.016 + 119 -0.141202 0.141202 -0.141202 0.016 + 120 0.141202 0.141202 -0.141202 0.016 + 121 0.0706011 0.141202 -0.141202 0.016 + 122 0 0.0706011 -0.141202 0.016 + 123 -0.0706011 0.0706011 -0.141202 0.016 + 124 -0.141202 0.0706011 -0.141202 0.016 + 125 0.141202 0.0706011 -0.141202 0.016 + 126 0.0706011 0.0706011 -0.141202 0.016 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 -0.2 0 0 0.016 + 3 -0.4 0 0 0.016 + 4 0 -0.2 0 0.016 + 5 -0.2 -0.2 0 0.016 + 6 -0.4 -0.2 0 0.016 + 7 0.4 -0.2 0 0.016 + 8 0.2 -0.2 0 0.016 + 9 0 -0.4 0 0.016 + 10 -0.2 -0.4 0 0.016 + 11 -0.4 -0.4 0 0.016 + 12 0.4 -0.4 0 0.016 + 13 0.2 -0.4 0 0.016 + 14 0 0 -0.2 0.016 + 15 -0.2 0 -0.2 0.016 + 16 -0.4 0 -0.2 0.016 + 17 0.4 0 -0.2 0.016 + 18 0.2 0 -0.2 0.016 + 19 0 -0.2 -0.2 0.016 + 20 -0.2 -0.2 -0.2 0.016 + 21 -0.4 -0.2 -0.2 0.016 + 22 0.4 -0.2 -0.2 0.016 + 23 0.2 -0.2 -0.2 0.016 + 24 0 -0.4 -0.2 0.016 + 25 -0.2 -0.4 -0.2 0.016 + 26 -0.4 -0.4 -0.2 0.016 + 27 0.4 -0.4 -0.2 0.016 + 28 0.2 -0.4 -0.2 0.016 + 29 0 0.4 -0.2 0.016 + 30 -0.2 0.4 -0.2 0.016 + 31 -0.4 0.4 -0.2 0.016 + 32 0.4 0.4 -0.2 0.016 + 33 0.2 0.4 -0.2 0.016 + 34 0 0.2 -0.2 0.016 + 35 -0.2 0.2 -0.2 0.016 + 36 -0.4 0.2 -0.2 0.016 + 37 0.4 0.2 -0.2 0.016 + 38 0.2 0.2 -0.2 0.016 + 39 0 0 -0.4 0.016 + 40 -0.2 0 -0.4 0.016 + 41 -0.4 0 -0.4 0.016 + 42 0.4 0 -0.4 0.016 + 43 0.2 0 -0.4 0.016 + 44 0 -0.2 -0.4 0.016 + 45 -0.2 -0.2 -0.4 0.016 + 46 -0.4 -0.2 -0.4 0.016 + 47 0.4 -0.2 -0.4 0.016 + 48 0.2 -0.2 -0.4 0.016 + 49 0 -0.4 -0.4 0.016 + 50 -0.2 -0.4 -0.4 0.016 + 51 -0.4 -0.4 -0.4 0.016 + 52 0.4 -0.4 -0.4 0.016 + 53 0.2 -0.4 -0.4 0.016 + 54 0 0.4 -0.4 0.016 + 55 -0.2 0.4 -0.4 0.016 + 56 -0.4 0.4 -0.4 0.016 + 57 0.4 0.4 -0.4 0.016 + 58 0.2 0.4 -0.4 0.016 + 59 0 0.2 -0.4 0.016 + 60 -0.2 0.2 -0.4 0.016 + 61 -0.4 0.2 -0.4 0.016 + 62 0.4 0.2 -0.4 0.016 + 63 0.2 0.2 -0.4 0.016 + 64 0 0 0 0.008 + 65 -0.2 0 0 0.016 + 66 -0.4 0 0 0.016 + 67 0 -0.2 0 0.016 + 68 -0.2 -0.2 0 0.016 + 69 -0.4 -0.2 0 0.016 + 70 0.4 -0.2 0 0.016 + 71 0.2 -0.2 0 0.016 + 72 0 -0.4 0 0.016 + 73 -0.2 -0.4 0 0.016 + 74 -0.4 -0.4 0 0.016 + 75 0.4 -0.4 0 0.016 + 76 0.2 -0.4 0 0.016 + 77 0 0 -0.2 0.016 + 78 -0.2 0 -0.2 0.016 + 79 -0.4 0 -0.2 0.016 + 80 0.4 0 -0.2 0.016 + 81 0.2 0 -0.2 0.016 + 82 0 -0.2 -0.2 0.016 + 83 -0.2 -0.2 -0.2 0.016 + 84 -0.4 -0.2 -0.2 0.016 + 85 0.4 -0.2 -0.2 0.016 + 86 0.2 -0.2 -0.2 0.016 + 87 0 -0.4 -0.2 0.016 + 88 -0.2 -0.4 -0.2 0.016 + 89 -0.4 -0.4 -0.2 0.016 + 90 0.4 -0.4 -0.2 0.016 + 91 0.2 -0.4 -0.2 0.016 + 92 0 0.4 -0.2 0.016 + 93 -0.2 0.4 -0.2 0.016 + 94 -0.4 0.4 -0.2 0.016 + 95 0.4 0.4 -0.2 0.016 + 96 0.2 0.4 -0.2 0.016 + 97 0 0.2 -0.2 0.016 + 98 -0.2 0.2 -0.2 0.016 + 99 -0.4 0.2 -0.2 0.016 + 100 0.4 0.2 -0.2 0.016 + 101 0.2 0.2 -0.2 0.016 + 102 0 0 -0.4 0.016 + 103 -0.2 0 -0.4 0.016 + 104 -0.4 0 -0.4 0.016 + 105 0.4 0 -0.4 0.016 + 106 0.2 0 -0.4 0.016 + 107 0 -0.2 -0.4 0.016 + 108 -0.2 -0.2 -0.4 0.016 + 109 -0.4 -0.2 -0.4 0.016 + 110 0.4 -0.2 -0.4 0.016 + 111 0.2 -0.2 -0.4 0.016 + 112 0 -0.4 -0.4 0.016 + 113 -0.2 -0.4 -0.4 0.016 + 114 -0.4 -0.4 -0.4 0.016 + 115 0.4 -0.4 -0.4 0.016 + 116 0.2 -0.4 -0.4 0.016 + 117 0 0.4 -0.4 0.016 + 118 -0.2 0.4 -0.4 0.016 + 119 -0.4 0.4 -0.4 0.016 + 120 0.4 0.4 -0.4 0.016 + 121 0.2 0.4 -0.4 0.016 + 122 0 0.2 -0.4 0.016 + 123 -0.2 0.2 -0.4 0.016 + 124 -0.4 0.2 -0.4 0.016 + 125 0.4 0.2 -0.4 0.016 + 126 0.2 0.2 -0.4 0.016 + DONE : INIT K-POINTS Time : 0.0836599 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 100 + fft grid for wave functions = [ 36, 36, 36 ] + number of plane waves = 3239 + number of sticks = 261 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 16 202 + 2 16 202 + 3 16 204 + 4 16 202 + 5 16 202 + 6 16 202 + 7 16 202 + 8 16 202 + 9 16 202 + 10 16 202 + 11 16 202 + 12 17 203 + 13 17 203 + 14 17 203 + 15 17 203 + 16 17 203 + --------------- sum ------------------- + 16 261 3239 + DONE : INIT PLANEWAVE Time : 0.0888938 (SEC) + + occupied bands = 16 + NLOCAL = 54 + NBANDS = 32 + NBANDS = 32 + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: Fe_gga_9au_100Ry_4s2p2d1f.orb + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 1005 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 901 0.01 9 1 1 + 2 0 1 901 0.01 9 1 1 + 3 0 2 901 0.01 9 1 1 + 4 0 3 901 0.01 9 1 1 + 5 1 0 901 0.01 9 1 1 + 6 1 1 901 0.01 9 1 1 + 7 2 0 901 0.01 9 1 1 + 8 2 1 901 0.01 9 1 1 + 9 3 0 901 0.01 9 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 6 + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + global2local_row dimension = 54 + global2local_col dimension = 54 + nloc = 196 + + ------------------------------------------- + SELF-CONSISTENT + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 9 + longest nonlocal projector rcut (Bohr) = 2.16 + searching radius is (Bohr)) = 22.3 + searching radius unit is (Bohr)) = 1.89 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 36, 36, 36 ] + big cell numbers in grid = [ 12, 12, 12 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 21, 21, 21 ] + dimension of extened grid = [ 55, 55, 55 ] + UnitCellTotal = 125 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 54 + ParaV.nnr = 36162 + nnrg = 482598 + + Warning_Memory_Consuming allocated: Gint::DMRGint 7.4 MB + + Warning_Memory_Consuming allocated: pvpR_reduced 7.36 MB + nnrg_last = 0 + nnrg_now = 482598 + + Warning_Memory_Consuming allocated: LOC::DM_R 7.36 MB + init_chg = atomic + DONE : INIT SCF Time : 0.405705 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + total magnetism (Bohr mag/cell) = 5.79892 + absolute magnetism (Bohr mag/cell) = 5.81042 + nelec for spin up = 18.8995 + nelec for spin down = 13.1005 + + Density error is 0.131285134455 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.2064186818 -6438.3036242462 +E_Harris -473.1743350808 -6437.8671044596 +E_Fermi 1.5004036099 20.4140383951 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + total magnetism (Bohr mag/cell) = 2.81773 + absolute magnetism (Bohr mag/cell) = 3.14708 + nelec for spin up = 17.4089 + nelec for spin down = 14.5911 + + Density error is 0.211317516045 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -472.9512077459 -6434.8313013256 +E_Harris -475.8919397565 -6474.8420129617 +E_Fermi 1.4703053779 20.0045309395 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + total magnetism (Bohr mag/cell) = 2.84436 + absolute magnetism (Bohr mag/cell) = 3.18719 + nelec for spin up = 17.4222 + nelec for spin down = 14.5778 + + Density error is 0.242197206176 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3894702701 -6440.7941688754 +E_Harris -476.2472120598 -6479.6757406270 +E_Fermi 1.4916842681 20.2954056626 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + total magnetism (Bohr mag/cell) = 2.76067 + absolute magnetism (Bohr mag/cell) = 2.91965 + nelec for spin up = 17.3803 + nelec for spin down = 14.6197 + + Density error is 0.0309890461117 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3820644990 -6440.6934081903 +E_Harris -474.8601642861 -6460.8039875071 +E_Fermi 1.3590751254 18.4911657152 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + total magnetism (Bohr mag/cell) = 2.82039 + absolute magnetism (Bohr mag/cell) = 2.93584 + nelec for spin up = 17.4102 + nelec for spin down = 14.5898 + + Density error is 0.0198307840441 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3926594455 -6440.8375598323 +E_Harris -472.2446859398 -6425.2185790020 +E_Fermi 1.4466582583 19.6827953719 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + total magnetism (Bohr mag/cell) = 2.80089 + absolute magnetism (Bohr mag/cell) = 2.92098 + nelec for spin up = 17.4004 + nelec for spin down = 14.5996 + + Density error is 0.00651529221553 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3990430090 -6440.9244126690 +E_Harris -474.8144373528 -6460.1818406616 +E_Fermi 1.4052283092 19.1191119964 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + total magnetism (Bohr mag/cell) = 2.81584 + absolute magnetism (Bohr mag/cell) = 2.89687 + nelec for spin up = 17.4079 + nelec for spin down = 14.5921 + + Density error is 0.00466797166194 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3991581517 -6440.9259792668 +E_Harris -472.9401947923 -6434.6814624058 +E_Fermi 1.4017841840 19.0722522680 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + total magnetism (Bohr mag/cell) = 2.8161 + absolute magnetism (Bohr mag/cell) = 2.89815 + nelec for spin up = 17.408 + nelec for spin down = 14.592 + + Density error is 0.00359442219773 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3987349290 -6440.9202210255 +E_Harris -472.8579129645 -6433.5619607057 +E_Fermi 1.4037527663 19.0990362045 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + total magnetism (Bohr mag/cell) = 2.81604 + absolute magnetism (Bohr mag/cell) = 2.90441 + nelec for spin up = 17.408 + nelec for spin down = 14.592 + + Density error is 0.000714095899052 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3987031569 -6440.9197887449 +E_Harris -473.1737098089 -6437.8585971999 +E_Fermi 1.4110562141 19.1984047102 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + total magnetism (Bohr mag/cell) = 2.81698 + absolute magnetism (Bohr mag/cell) = 2.90242 + nelec for spin up = 17.4085 + nelec for spin down = 14.5915 + + Density error is 0.00038119730021 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3986801701 -6440.9194759924 +E_Harris -473.4648042414 -6441.8191401380 +E_Fermi 1.4101646928 19.1862749409 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + total magnetism (Bohr mag/cell) = 2.8159 + absolute magnetism (Bohr mag/cell) = 2.90372 + nelec for spin up = 17.4079 + nelec for spin down = 14.5921 + + Density error is 3.74273950996e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3987305500 -6440.9201614470 +E_Harris -473.4145865691 -6441.1358936545 +E_Fermi 1.4098070796 19.1814093628 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + total magnetism (Bohr mag/cell) = 2.81588 + absolute magnetism (Bohr mag/cell) = 2.90368 + nelec for spin up = 17.4079 + nelec for spin down = 14.5921 + + Density error is 4.94145230613e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -473.3987328126 -6440.9201922306 +E_Harris -473.3965827148 -6440.8909386498 +E_Fermi 1.4097142118 19.1801458325 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + total magnetism (Bohr mag/cell) = 2.81593 + absolute magnetism (Bohr mag/cell) = 2.90369 + nelec for spin up = 17.408 + nelec for spin down = 14.592 + + Density error is 5.87647742605e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -473.3987321667 -6440.9201834430 +E_KS(sigma->0) -473.3420555246 -6440.1490581676 +E_Harris -473.3951349168 -6440.8712403469 +E_band -30.1373455305 -410.0396218101 +E_one_elec -185.4496066436 -2523.1713422113 +E_Hartree 110.2567168419 1500.1195918221 +E_xc -50.0010037976 -680.2985573675 +E_Ewald -348.0669522816 -4735.6938365232 +E_entropy(-TS) -0.1133532841 -1.5422505508 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi 1.4097979423 19.1812850435 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -6440.9201834 eV + EFERMI = 19.181285044 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 2 +SPIN UP : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -68.6956 0.00800000 + 2 -68.5578 0.00800000 + 3 -34.8245 0.00800000 + 4 -34.8245 0.00800000 + 5 -34.8245 0.00800000 + 6 -34.5298 0.00800000 + 7 -34.5298 0.00800000 + 8 -34.5298 0.00800000 + 9 10.7535 0.00800000 + 10 14.4812 0.00800000 + 11 14.4812 0.00800000 + 12 17.1179 0.00799126 + 13 17.1179 0.00799126 + 14 17.1179 0.00799126 + 15 18.3741 0.00707726 + 16 18.3741 0.00707726 + 17 19.6227 0.00204858 + 18 19.6227 0.00204858 + 19 19.6227 0.00204858 + 20 29.6787 0.00000 + 21 29.6787 0.00000 + 22 29.6787 0.00000 + 23 40.0481 0.00000 + 24 40.0481 0.00000 + 25 40.8582 0.00000 + 26 53.0392 0.00000 + 27 53.0392 0.00000 + 28 53.0392 0.00000 + 29 54.3275 0.00000 + 30 54.3275 0.00000 + 31 54.3275 0.00000 + 32 65.5602 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -68.6803 0.0160000 + 2 -68.5690 0.0160000 + 3 -34.8193 0.0160000 + 4 -34.7949 0.0160000 + 5 -34.7949 0.0160000 + 6 -34.5800 0.0160000 + 7 -34.5565 0.0160000 + 8 -34.5565 0.0160000 + 9 11.5643 0.0160000 + 10 14.8023 0.0160000 + 11 14.8329 0.0160000 + 12 17.1225 0.0159821 + 13 17.1225 0.0159821 + 14 17.3444 0.0159490 + 15 17.9927 0.0153795 + 16 18.5271 0.0133489 + 17 18.9811 0.00987009 + 18 18.9811 0.00987009 + 19 19.3668 0.00626355 + 20 25.5331 0.00000 + 21 31.4454 0.00000 + 22 31.4454 0.00000 + 23 40.4482 0.00000 + 24 40.8102 0.00000 + 25 47.0158 0.00000 + 26 49.1688 0.00000 + 27 49.1688 0.00000 + 28 49.2968 0.00000 + 29 49.9797 0.00000 + 30 55.7210 0.00000 + 31 55.7210 0.00000 + 32 66.4891 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -68.6430 0.0160000 + 2 -68.6004 0.0160000 + 3 -34.7817 0.0160000 + 4 -34.7189 0.0160000 + 5 -34.7189 0.0160000 + 6 -34.6895 0.0160000 + 7 -34.6279 0.0160000 + 8 -34.6279 0.0160000 + 9 13.6162 0.0160000 + 10 15.0771 0.0160000 + 11 15.7799 0.0160000 + 12 16.9925 0.0159908 + 13 17.3058 0.0159572 + 14 17.3058 0.0159572 + 15 17.9442 0.0154703 + 16 17.9442 0.0154703 + 17 17.9488 0.0154622 + 18 18.7199 0.0120536 + 19 19.0177 0.00953527 + 20 21.0027 5.46971e-05 + 21 35.8643 0.00000 + 22 35.8643 0.00000 + 23 41.8076 0.00000 + 24 41.8805 0.00000 + 25 42.0812 0.00000 + 26 42.0812 0.00000 + 27 44.4822 0.00000 + 28 45.2996 0.00000 + 29 59.7267 0.00000 + 30 62.1395 0.00000 + 31 62.1395 0.00000 + 32 69.2382 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -68.6803 0.0160000 + 2 -68.5690 0.0160000 + 3 -34.8193 0.0160000 + 4 -34.7949 0.0160000 + 5 -34.7949 0.0160000 + 6 -34.5800 0.0160000 + 7 -34.5565 0.0160000 + 8 -34.5565 0.0160000 + 9 11.5643 0.0160000 + 10 14.8023 0.0160000 + 11 14.8329 0.0160000 + 12 17.1225 0.0159821 + 13 17.1225 0.0159821 + 14 17.3444 0.0159490 + 15 17.9927 0.0153795 + 16 18.5271 0.0133489 + 17 18.9811 0.00987009 + 18 18.9811 0.00987009 + 19 19.3668 0.00626355 + 20 25.5331 0.00000 + 21 31.4454 0.00000 + 22 31.4454 0.00000 + 23 40.4482 0.00000 + 24 40.8102 0.00000 + 25 47.0158 0.00000 + 26 49.1688 0.00000 + 27 49.1688 0.00000 + 28 49.2968 0.00000 + 29 49.9797 0.00000 + 30 55.7210 0.00000 + 31 55.7210 0.00000 + 32 66.4891 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -68.6677 0.0160000 + 2 -68.5777 0.0160000 + 3 -34.8650 0.0160000 + 4 -34.7704 0.0160000 + 5 -34.7239 0.0160000 + 6 -34.6724 0.0160000 + 7 -34.5776 0.0160000 + 8 -34.5295 0.0160000 + 9 12.3053 0.0160000 + 10 15.0121 0.0160000 + 11 15.2244 0.0160000 + 12 16.7111 0.0159980 + 13 16.9789 0.0159914 + 14 17.9640 0.0154346 + 15 18.0553 0.0152439 + 16 18.1726 0.0149266 + 17 18.4244 0.0139114 + 18 18.4479 0.0137909 + 19 19.7153 0.00342236 + 20 26.0471 0.00000 + 21 27.7628 0.00000 + 22 32.8209 0.00000 + 23 40.7322 0.00000 + 24 41.5535 0.00000 + 25 46.3989 0.00000 + 26 47.4664 0.00000 + 27 47.8728 0.00000 + 28 48.0496 0.00000 + 29 53.8149 0.00000 + 30 54.7545 0.00000 + 31 57.6108 0.00000 + 32 66.1836 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -68.6677 0.0160000 + 2 -68.5777 0.0160000 + 3 -34.8650 0.0160000 + 4 -34.7704 0.0160000 + 5 -34.7239 0.0160000 + 6 -34.6724 0.0160000 + 7 -34.5776 0.0160000 + 8 -34.5295 0.0160000 + 9 12.3053 0.0160000 + 10 15.0121 0.0160000 + 11 15.2244 0.0160000 + 12 16.7111 0.0159980 + 13 16.9789 0.0159914 + 14 17.9640 0.0154346 + 15 18.0553 0.0152439 + 16 18.1726 0.0149266 + 17 18.4244 0.0139114 + 18 18.4479 0.0137909 + 19 19.7153 0.00342236 + 20 26.0471 0.00000 + 21 27.7628 0.00000 + 22 32.8209 0.00000 + 23 40.7322 0.00000 + 24 41.5535 0.00000 + 25 46.3989 0.00000 + 26 47.4664 0.00000 + 27 47.8728 0.00000 + 28 48.0496 0.00000 + 29 53.8149 0.00000 + 30 54.7545 0.00000 + 31 57.6108 0.00000 + 32 66.1836 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -68.6430 0.0160000 + 2 -68.6004 0.0160000 + 3 -34.7817 0.0160000 + 4 -34.7189 0.0160000 + 5 -34.7189 0.0160000 + 6 -34.6895 0.0160000 + 7 -34.6279 0.0160000 + 8 -34.6279 0.0160000 + 9 13.6162 0.0160000 + 10 15.0771 0.0160000 + 11 15.7799 0.0160000 + 12 16.9925 0.0159908 + 13 17.3058 0.0159572 + 14 17.3058 0.0159572 + 15 17.9442 0.0154703 + 16 17.9442 0.0154703 + 17 17.9488 0.0154622 + 18 18.7199 0.0120536 + 19 19.0177 0.00953527 + 20 21.0027 5.46971e-05 + 21 35.8643 0.00000 + 22 35.8643 0.00000 + 23 41.8076 0.00000 + 24 41.8805 0.00000 + 25 42.0812 0.00000 + 26 42.0812 0.00000 + 27 44.4822 0.00000 + 28 45.2996 0.00000 + 29 59.7267 0.00000 + 30 62.1395 0.00000 + 31 62.1395 0.00000 + 32 69.2382 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -68.6232 0.0160000 + 2 -68.6100 0.0160000 + 3 -34.9295 0.0160000 + 4 -34.9014 0.0160000 + 5 -34.6822 0.0160000 + 6 -34.6541 0.0160000 + 7 -34.5580 0.0160000 + 8 -34.5292 0.0160000 + 9 14.3385 0.0160000 + 10 14.6192 0.0160000 + 11 16.0971 0.0160000 + 12 16.2574 0.0159999 + 13 17.4214 0.0159282 + 14 18.2148 0.0147901 + 15 18.2481 0.0146733 + 16 18.5584 0.0131601 + 17 18.6607 0.0124842 + 18 19.5828 0.00440827 + 19 19.8743 0.00242754 + 20 21.3219 1.18380e-05 + 21 26.9080 0.00000 + 22 29.5992 0.00000 + 23 38.6404 0.00000 + 24 41.1945 0.00000 + 25 41.3251 0.00000 + 26 42.1871 0.00000 + 27 55.5691 0.00000 + 28 58.6365 0.00000 + 29 60.0611 0.00000 + 30 60.1038 0.00000 + 31 62.3359 0.00000 + 32 66.4676 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -68.6232 0.0160000 + 2 -68.6100 0.0160000 + 3 -34.9295 0.0160000 + 4 -34.9014 0.0160000 + 5 -34.6822 0.0160000 + 6 -34.6541 0.0160000 + 7 -34.5580 0.0160000 + 8 -34.5292 0.0160000 + 9 14.3385 0.0160000 + 10 14.6192 0.0160000 + 11 16.0971 0.0160000 + 12 16.2574 0.0159999 + 13 17.4214 0.0159282 + 14 18.2148 0.0147901 + 15 18.2481 0.0146733 + 16 18.5584 0.0131601 + 17 18.6607 0.0124842 + 18 19.5828 0.00440827 + 19 19.8743 0.00242754 + 20 21.3219 1.18380e-05 + 21 26.9080 0.00000 + 22 29.5992 0.00000 + 23 38.6404 0.00000 + 24 41.1945 0.00000 + 25 41.3251 0.00000 + 26 42.1871 0.00000 + 27 55.5691 0.00000 + 28 58.6365 0.00000 + 29 60.0611 0.00000 + 30 60.1038 0.00000 + 31 62.3359 0.00000 + 32 66.4676 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -68.6803 0.0160000 + 2 -68.5690 0.0160000 + 3 -34.8193 0.0160000 + 4 -34.7949 0.0160000 + 5 -34.7949 0.0160000 + 6 -34.5800 0.0160000 + 7 -34.5565 0.0160000 + 8 -34.5565 0.0160000 + 9 11.5643 0.0160000 + 10 14.8023 0.0160000 + 11 14.8329 0.0160000 + 12 17.1225 0.0159821 + 13 17.1225 0.0159821 + 14 17.3444 0.0159490 + 15 17.9927 0.0153795 + 16 18.5271 0.0133489 + 17 18.9811 0.00987009 + 18 18.9811 0.00987009 + 19 19.3668 0.00626355 + 20 25.5331 0.00000 + 21 31.4454 0.00000 + 22 31.4454 0.00000 + 23 40.4482 0.00000 + 24 40.8102 0.00000 + 25 47.0158 0.00000 + 26 49.1688 0.00000 + 27 49.1688 0.00000 + 28 49.2968 0.00000 + 29 49.9797 0.00000 + 30 55.7210 0.00000 + 31 55.7210 0.00000 + 32 66.4891 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -68.6677 0.0160000 + 2 -68.5777 0.0160000 + 3 -34.8650 0.0160000 + 4 -34.7704 0.0160000 + 5 -34.7239 0.0160000 + 6 -34.6724 0.0160000 + 7 -34.5776 0.0160000 + 8 -34.5295 0.0160000 + 9 12.3053 0.0160000 + 10 15.0121 0.0160000 + 11 15.2244 0.0160000 + 12 16.7111 0.0159980 + 13 16.9789 0.0159914 + 14 17.9640 0.0154346 + 15 18.0553 0.0152439 + 16 18.1726 0.0149266 + 17 18.4244 0.0139114 + 18 18.4479 0.0137909 + 19 19.7153 0.00342236 + 20 26.0471 0.00000 + 21 27.7628 0.00000 + 22 32.8209 0.00000 + 23 40.7322 0.00000 + 24 41.5535 0.00000 + 25 46.3989 0.00000 + 26 47.4664 0.00000 + 27 47.8728 0.00000 + 28 48.0496 0.00000 + 29 53.8149 0.00000 + 30 54.7545 0.00000 + 31 57.6108 0.00000 + 32 66.1836 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -68.6677 0.0160000 + 2 -68.5777 0.0160000 + 3 -34.8650 0.0160000 + 4 -34.7704 0.0160000 + 5 -34.7239 0.0160000 + 6 -34.6724 0.0160000 + 7 -34.5776 0.0160000 + 8 -34.5295 0.0160000 + 9 12.3053 0.0160000 + 10 15.0121 0.0160000 + 11 15.2244 0.0160000 + 12 16.7111 0.0159980 + 13 16.9789 0.0159914 + 14 17.9640 0.0154346 + 15 18.0553 0.0152439 + 16 18.1726 0.0149266 + 17 18.4244 0.0139114 + 18 18.4479 0.0137909 + 19 19.7153 0.00342236 + 20 26.0471 0.00000 + 21 27.7628 0.00000 + 22 32.8209 0.00000 + 23 40.7322 0.00000 + 24 41.5535 0.00000 + 25 46.3989 0.00000 + 26 47.4664 0.00000 + 27 47.8728 0.00000 + 28 48.0496 0.00000 + 29 53.8149 0.00000 + 30 54.7545 0.00000 + 31 57.6108 0.00000 + 32 66.1836 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -68.6677 0.0160000 + 2 -68.5777 0.0160000 + 3 -34.8650 0.0160000 + 4 -34.7704 0.0160000 + 5 -34.7239 0.0160000 + 6 -34.6724 0.0160000 + 7 -34.5776 0.0160000 + 8 -34.5295 0.0160000 + 9 12.3053 0.0160000 + 10 15.0121 0.0160000 + 11 15.2244 0.0160000 + 12 16.7111 0.0159980 + 13 16.9789 0.0159914 + 14 17.9640 0.0154346 + 15 18.0553 0.0152439 + 16 18.1726 0.0149266 + 17 18.4244 0.0139114 + 18 18.4479 0.0137909 + 19 19.7153 0.00342236 + 20 26.0471 0.00000 + 21 27.7628 0.00000 + 22 32.8209 0.00000 + 23 40.7322 0.00000 + 24 41.5535 0.00000 + 25 46.3989 0.00000 + 26 47.4664 0.00000 + 27 47.8728 0.00000 + 28 48.0496 0.00000 + 29 53.8149 0.00000 + 30 54.7545 0.00000 + 31 57.6108 0.00000 + 32 66.1836 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -68.6572 0.0160000 + 2 -68.5844 0.0160000 + 3 -34.8317 0.0160000 + 4 -34.8317 0.0160000 + 5 -34.7329 0.0160000 + 6 -34.6594 0.0160000 + 7 -34.5601 0.0160000 + 8 -34.5601 0.0160000 + 9 13.0188 0.0160000 + 10 15.4177 0.0160000 + 11 15.4177 0.0160000 + 12 16.5580 0.0159992 + 13 16.5580 0.0159992 + 14 17.0373 0.0159884 + 15 18.3381 0.0143155 + 16 18.3381 0.0143155 + 17 18.6705 0.0124147 + 18 19.1001 0.00876773 + 19 19.1001 0.00876773 + 20 27.5229 0.00000 + 21 27.5229 0.00000 + 22 29.1304 0.00000 + 23 41.7097 0.00000 + 24 41.7097 0.00000 + 25 42.9086 0.00000 + 26 46.3473 0.00000 + 27 47.3779 0.00000 + 28 47.3779 0.00000 + 29 58.8164 0.00000 + 30 61.1120 0.00000 + 31 61.1120 0.00000 + 32 66.5982 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -68.6572 0.0160000 + 2 -68.5844 0.0160000 + 3 -34.8317 0.0160000 + 4 -34.8317 0.0160000 + 5 -34.7329 0.0160000 + 6 -34.6594 0.0160000 + 7 -34.5601 0.0160000 + 8 -34.5601 0.0160000 + 9 13.0188 0.0160000 + 10 15.4177 0.0160000 + 11 15.4177 0.0160000 + 12 16.5580 0.0159992 + 13 16.5580 0.0159992 + 14 17.0373 0.0159884 + 15 18.3381 0.0143155 + 16 18.3381 0.0143155 + 17 18.6705 0.0124147 + 18 19.1001 0.00876773 + 19 19.1001 0.00876773 + 20 27.5229 0.00000 + 21 27.5229 0.00000 + 22 29.1304 0.00000 + 23 41.7097 0.00000 + 24 41.7097 0.00000 + 25 42.9086 0.00000 + 26 46.3473 0.00000 + 27 47.3779 0.00000 + 28 47.3779 0.00000 + 29 58.8164 0.00000 + 30 61.1120 0.00000 + 31 61.1120 0.00000 + 32 66.5982 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -68.6677 0.0160000 + 2 -68.5777 0.0160000 + 3 -34.8650 0.0160000 + 4 -34.7704 0.0160000 + 5 -34.7239 0.0160000 + 6 -34.6724 0.0160000 + 7 -34.5776 0.0160000 + 8 -34.5295 0.0160000 + 9 12.3053 0.0160000 + 10 15.0121 0.0160000 + 11 15.2244 0.0160000 + 12 16.7111 0.0159980 + 13 16.9789 0.0159914 + 14 17.9640 0.0154346 + 15 18.0553 0.0152439 + 16 18.1726 0.0149266 + 17 18.4244 0.0139114 + 18 18.4479 0.0137909 + 19 19.7153 0.00342236 + 20 26.0471 0.00000 + 21 27.7628 0.00000 + 22 32.8209 0.00000 + 23 40.7322 0.00000 + 24 41.5535 0.00000 + 25 46.3989 0.00000 + 26 47.4664 0.00000 + 27 47.8728 0.00000 + 28 48.0496 0.00000 + 29 53.8149 0.00000 + 30 54.7545 0.00000 + 31 57.6108 0.00000 + 32 66.1836 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -68.6572 0.0160000 + 2 -68.5844 0.0160000 + 3 -34.8317 0.0160000 + 4 -34.8317 0.0160000 + 5 -34.7329 0.0160000 + 6 -34.6594 0.0160000 + 7 -34.5601 0.0160000 + 8 -34.5601 0.0160000 + 9 13.0188 0.0160000 + 10 15.4177 0.0160000 + 11 15.4177 0.0160000 + 12 16.5580 0.0159992 + 13 16.5580 0.0159992 + 14 17.0373 0.0159884 + 15 18.3381 0.0143155 + 16 18.3381 0.0143155 + 17 18.6705 0.0124147 + 18 19.1001 0.00876773 + 19 19.1001 0.00876773 + 20 27.5229 0.00000 + 21 27.5229 0.00000 + 22 29.1304 0.00000 + 23 41.7097 0.00000 + 24 41.7097 0.00000 + 25 42.9086 0.00000 + 26 46.3473 0.00000 + 27 47.3779 0.00000 + 28 47.3779 0.00000 + 29 58.8164 0.00000 + 30 61.1120 0.00000 + 31 61.1120 0.00000 + 32 66.5982 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -68.6572 0.0160000 + 2 -68.5844 0.0160000 + 3 -34.8317 0.0160000 + 4 -34.8317 0.0160000 + 5 -34.7329 0.0160000 + 6 -34.6594 0.0160000 + 7 -34.5601 0.0160000 + 8 -34.5601 0.0160000 + 9 13.0188 0.0160000 + 10 15.4177 0.0160000 + 11 15.4177 0.0160000 + 12 16.5580 0.0159992 + 13 16.5580 0.0159992 + 14 17.0373 0.0159884 + 15 18.3381 0.0143155 + 16 18.3381 0.0143155 + 17 18.6705 0.0124147 + 18 19.1001 0.00876773 + 19 19.1001 0.00876773 + 20 27.5229 0.00000 + 21 27.5229 0.00000 + 22 29.1304 0.00000 + 23 41.7097 0.00000 + 24 41.7097 0.00000 + 25 42.9086 0.00000 + 26 46.3473 0.00000 + 27 47.3779 0.00000 + 28 47.3779 0.00000 + 29 58.8164 0.00000 + 30 61.1120 0.00000 + 31 61.1120 0.00000 + 32 66.5982 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -68.6430 0.0160000 + 2 -68.6004 0.0160000 + 3 -34.7817 0.0160000 + 4 -34.7189 0.0160000 + 5 -34.7189 0.0160000 + 6 -34.6895 0.0160000 + 7 -34.6279 0.0160000 + 8 -34.6279 0.0160000 + 9 13.6162 0.0160000 + 10 15.0771 0.0160000 + 11 15.7799 0.0160000 + 12 16.9925 0.0159908 + 13 17.3058 0.0159572 + 14 17.3058 0.0159572 + 15 17.9442 0.0154703 + 16 17.9442 0.0154703 + 17 17.9488 0.0154622 + 18 18.7199 0.0120536 + 19 19.0177 0.00953527 + 20 21.0027 5.46971e-05 + 21 35.8643 0.00000 + 22 35.8643 0.00000 + 23 41.8076 0.00000 + 24 41.8805 0.00000 + 25 42.0812 0.00000 + 26 42.0812 0.00000 + 27 44.4822 0.00000 + 28 45.2996 0.00000 + 29 59.7267 0.00000 + 30 62.1395 0.00000 + 31 62.1395 0.00000 + 32 69.2382 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -68.6232 0.0160000 + 2 -68.6100 0.0160000 + 3 -34.9295 0.0160000 + 4 -34.9014 0.0160000 + 5 -34.6822 0.0160000 + 6 -34.6541 0.0160000 + 7 -34.5580 0.0160000 + 8 -34.5292 0.0160000 + 9 14.3385 0.0160000 + 10 14.6192 0.0160000 + 11 16.0971 0.0160000 + 12 16.2574 0.0159999 + 13 17.4214 0.0159282 + 14 18.2148 0.0147901 + 15 18.2481 0.0146733 + 16 18.5584 0.0131601 + 17 18.6607 0.0124842 + 18 19.5828 0.00440827 + 19 19.8743 0.00242754 + 20 21.3219 1.18380e-05 + 21 26.9080 0.00000 + 22 29.5992 0.00000 + 23 38.6404 0.00000 + 24 41.1945 0.00000 + 25 41.3251 0.00000 + 26 42.1871 0.00000 + 27 55.5691 0.00000 + 28 58.6365 0.00000 + 29 60.0611 0.00000 + 30 60.1038 0.00000 + 31 62.3359 0.00000 + 32 66.4676 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -68.6232 0.0160000 + 2 -68.6100 0.0160000 + 3 -34.9295 0.0160000 + 4 -34.9014 0.0160000 + 5 -34.6822 0.0160000 + 6 -34.6541 0.0160000 + 7 -34.5580 0.0160000 + 8 -34.5292 0.0160000 + 9 14.3385 0.0160000 + 10 14.6192 0.0160000 + 11 16.0971 0.0160000 + 12 16.2574 0.0159999 + 13 17.4214 0.0159282 + 14 18.2148 0.0147901 + 15 18.2481 0.0146733 + 16 18.5584 0.0131601 + 17 18.6607 0.0124842 + 18 19.5828 0.00440827 + 19 19.8743 0.00242754 + 20 21.3219 1.18380e-05 + 21 26.9080 0.00000 + 22 29.5992 0.00000 + 23 38.6404 0.00000 + 24 41.1945 0.00000 + 25 41.3251 0.00000 + 26 42.1871 0.00000 + 27 55.5691 0.00000 + 28 58.6365 0.00000 + 29 60.0611 0.00000 + 30 60.1038 0.00000 + 31 62.3359 0.00000 + 32 66.4676 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -68.6232 0.0160000 + 2 -68.6100 0.0160000 + 3 -34.9295 0.0160000 + 4 -34.9014 0.0160000 + 5 -34.6822 0.0160000 + 6 -34.6541 0.0160000 + 7 -34.5580 0.0160000 + 8 -34.5292 0.0160000 + 9 14.3385 0.0160000 + 10 14.6192 0.0160000 + 11 16.0971 0.0160000 + 12 16.2574 0.0159999 + 13 17.4214 0.0159282 + 14 18.2148 0.0147901 + 15 18.2481 0.0146733 + 16 18.5584 0.0131601 + 17 18.6607 0.0124842 + 18 19.5828 0.00440827 + 19 19.8743 0.00242754 + 20 21.3219 1.18380e-05 + 21 26.9080 0.00000 + 22 29.5992 0.00000 + 23 38.6404 0.00000 + 24 41.1945 0.00000 + 25 41.3251 0.00000 + 26 42.1871 0.00000 + 27 55.5691 0.00000 + 28 58.6365 0.00000 + 29 60.0611 0.00000 + 30 60.1038 0.00000 + 31 62.3359 0.00000 + 32 66.4676 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -68.6140 0.0160000 + 2 -68.6100 0.0160000 + 3 -34.8371 0.0160000 + 4 -34.7883 0.0160000 + 5 -34.7883 0.0160000 + 6 -34.6641 0.0160000 + 7 -34.6641 0.0160000 + 8 -34.6149 0.0160000 + 9 15.6576 0.0160000 + 10 15.9644 0.0160000 + 11 15.9644 0.0160000 + 12 16.2382 0.0159999 + 13 16.3258 0.0159998 + 14 16.3258 0.0159998 + 15 18.5929 0.0129416 + 16 18.5929 0.0129416 + 17 18.6285 0.0127063 + 18 18.6285 0.0127063 + 19 23.8720 2.62359e-14 + 20 27.2651 0.00000 + 21 27.2651 0.00000 + 22 29.0456 0.00000 + 23 32.0627 0.00000 + 24 32.0627 0.00000 + 25 32.4323 0.00000 + 26 36.3417 0.00000 + 27 67.3909 0.00000 + 28 67.3909 0.00000 + 29 70.8301 0.00000 + 30 70.9070 0.00000 + 31 73.0484 0.00000 + 32 73.0484 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -68.6140 0.0160000 + 2 -68.6100 0.0160000 + 3 -34.8371 0.0160000 + 4 -34.7883 0.0160000 + 5 -34.7883 0.0160000 + 6 -34.6641 0.0160000 + 7 -34.6641 0.0160000 + 8 -34.6149 0.0160000 + 9 15.6576 0.0160000 + 10 15.9644 0.0160000 + 11 15.9644 0.0160000 + 12 16.2382 0.0159999 + 13 16.3258 0.0159998 + 14 16.3258 0.0159998 + 15 18.5929 0.0129416 + 16 18.5929 0.0129416 + 17 18.6285 0.0127063 + 18 18.6285 0.0127063 + 19 23.8720 2.62359e-14 + 20 27.2651 0.00000 + 21 27.2651 0.00000 + 22 29.0456 0.00000 + 23 32.0627 0.00000 + 24 32.0627 0.00000 + 25 32.4323 0.00000 + 26 36.3417 0.00000 + 27 67.3909 0.00000 + 28 67.3909 0.00000 + 29 70.8301 0.00000 + 30 70.9070 0.00000 + 31 73.0484 0.00000 + 32 73.0484 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -68.6232 0.0160000 + 2 -68.6100 0.0160000 + 3 -34.9295 0.0160000 + 4 -34.9014 0.0160000 + 5 -34.6822 0.0160000 + 6 -34.6541 0.0160000 + 7 -34.5580 0.0160000 + 8 -34.5292 0.0160000 + 9 14.3385 0.0160000 + 10 14.6192 0.0160000 + 11 16.0971 0.0160000 + 12 16.2574 0.0159999 + 13 17.4214 0.0159282 + 14 18.2148 0.0147901 + 15 18.2481 0.0146733 + 16 18.5584 0.0131601 + 17 18.6607 0.0124842 + 18 19.5828 0.00440827 + 19 19.8743 0.00242754 + 20 21.3219 1.18380e-05 + 21 26.9080 0.00000 + 22 29.5992 0.00000 + 23 38.6404 0.00000 + 24 41.1945 0.00000 + 25 41.3251 0.00000 + 26 42.1871 0.00000 + 27 55.5691 0.00000 + 28 58.6365 0.00000 + 29 60.0611 0.00000 + 30 60.1038 0.00000 + 31 62.3359 0.00000 + 32 66.4676 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -68.6140 0.0160000 + 2 -68.6100 0.0160000 + 3 -34.8371 0.0160000 + 4 -34.7883 0.0160000 + 5 -34.7883 0.0160000 + 6 -34.6641 0.0160000 + 7 -34.6641 0.0160000 + 8 -34.6149 0.0160000 + 9 15.6576 0.0160000 + 10 15.9644 0.0160000 + 11 15.9644 0.0160000 + 12 16.2382 0.0159999 + 13 16.3258 0.0159998 + 14 16.3258 0.0159998 + 15 18.5929 0.0129416 + 16 18.5929 0.0129416 + 17 18.6285 0.0127063 + 18 18.6285 0.0127063 + 19 23.8720 2.62359e-14 + 20 27.2651 0.00000 + 21 27.2651 0.00000 + 22 29.0456 0.00000 + 23 32.0627 0.00000 + 24 32.0627 0.00000 + 25 32.4323 0.00000 + 26 36.3417 0.00000 + 27 67.3909 0.00000 + 28 67.3909 0.00000 + 29 70.8301 0.00000 + 30 70.9070 0.00000 + 31 73.0484 0.00000 + 32 73.0484 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -68.6140 0.0160000 + 2 -68.6100 0.0160000 + 3 -34.8371 0.0160000 + 4 -34.7883 0.0160000 + 5 -34.7883 0.0160000 + 6 -34.6641 0.0160000 + 7 -34.6641 0.0160000 + 8 -34.6149 0.0160000 + 9 15.6576 0.0160000 + 10 15.9644 0.0160000 + 11 15.9644 0.0160000 + 12 16.2382 0.0159999 + 13 16.3258 0.0159998 + 14 16.3258 0.0159998 + 15 18.5929 0.0129416 + 16 18.5929 0.0129416 + 17 18.6285 0.0127063 + 18 18.6285 0.0127063 + 19 23.8720 2.62359e-14 + 20 27.2651 0.00000 + 21 27.2651 0.00000 + 22 29.0456 0.00000 + 23 32.0627 0.00000 + 24 32.0627 0.00000 + 25 32.4323 0.00000 + 26 36.3417 0.00000 + 27 67.3909 0.00000 + 28 67.3909 0.00000 + 29 70.8301 0.00000 + 30 70.9070 0.00000 + 31 73.0484 0.00000 + 32 73.0484 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -68.6370 0.0160000 + 2 -68.6025 0.0160000 + 3 -34.8677 0.0160000 + 4 -34.7940 0.0160000 + 5 -34.7082 0.0160000 + 6 -34.6349 0.0160000 + 7 -34.6346 0.0160000 + 8 -34.5602 0.0160000 + 9 14.0037 0.0160000 + 10 15.0822 0.0160000 + 11 16.0837 0.0160000 + 12 16.5997 0.0159990 + 13 16.8022 0.0159967 + 14 17.0643 0.0159866 + 15 17.9860 0.0153927 + 16 18.0360 0.0152878 + 17 18.7620 0.0117316 + 18 18.9221 0.0103971 + 19 19.4562 0.00546474 + 20 21.5525 3.43833e-06 + 21 30.5488 0.00000 + 22 35.4003 0.00000 + 23 36.5713 0.00000 + 24 41.5440 0.00000 + 25 42.1499 0.00000 + 26 43.8798 0.00000 + 27 49.2304 0.00000 + 28 53.4489 0.00000 + 29 57.9644 0.00000 + 30 59.6752 0.00000 + 31 61.2767 0.00000 + 32 64.1611 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -68.6202 0.0160000 + 2 -68.6097 0.0160000 + 3 -34.8906 0.0160000 + 4 -34.8803 0.0160000 + 5 -34.7214 0.0160000 + 6 -34.6666 0.0160000 + 7 -34.5697 0.0160000 + 8 -34.5661 0.0160000 + 9 14.9379 0.0160000 + 10 15.1172 0.0160000 + 11 16.0083 0.0160000 + 12 16.0790 0.0160000 + 13 17.0637 0.0159867 + 14 17.1417 0.0159803 + 15 18.4397 0.0138333 + 16 18.4678 0.0136848 + 17 18.5740 0.0130626 + 18 18.9521 0.0101314 + 19 21.4035 7.74118e-06 + 20 23.5248 8.96554e-13 + 21 27.0967 0.00000 + 22 30.0564 0.00000 + 23 33.5815 0.00000 + 24 37.6093 0.00000 + 25 37.9335 0.00000 + 26 41.2157 0.00000 + 27 58.4735 0.00000 + 28 62.4958 0.00000 + 29 63.6074 0.00000 + 30 66.8342 0.00000 + 31 68.9441 0.00000 + 32 71.8280 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -68.6319 0.0160000 + 2 -68.6041 0.0160000 + 3 -34.8665 0.0160000 + 4 -34.8254 0.0160000 + 5 -34.7455 0.0160000 + 6 -34.6417 0.0160000 + 7 -34.5961 0.0160000 + 8 -34.5611 0.0160000 + 9 14.5305 0.0160000 + 10 15.5009 0.0160000 + 11 15.8534 0.0160000 + 12 16.2472 0.0159999 + 13 16.5768 0.0159991 + 14 16.7045 0.0159981 + 15 18.1650 0.0149498 + 16 18.3249 0.0143722 + 17 18.6753 0.0123804 + 18 19.0998 0.00877079 + 19 19.8940 0.00231940 + 20 22.6373 2.29599e-09 + 21 30.9253 0.00000 + 22 31.4844 0.00000 + 23 35.6181 0.00000 + 24 36.1229 0.00000 + 25 43.3157 0.00000 + 26 44.9774 0.00000 + 27 50.5238 0.00000 + 28 55.9271 0.00000 + 29 58.6001 0.00000 + 30 63.1593 0.00000 + 31 67.0533 0.00000 + 32 67.5543 0.00000 + +SPIN DOWN : + 1/63 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (159 pws) + 1 -67.6281 0.00800000 + 2 -67.4876 0.00800000 + 3 -33.4607 0.00800000 + 4 -33.4607 0.00800000 + 5 -33.4607 0.00800000 + 6 -33.1502 0.00800000 + 7 -33.1502 0.00800000 + 8 -33.1502 0.00800000 + 9 10.6553 0.00800000 + 10 15.6157 0.00800000 + 11 15.6157 0.00800000 + 12 18.1144 0.00754740 + 13 18.1144 0.00754740 + 14 18.1144 0.00754740 + 15 20.0771 0.000733776 + 16 20.0771 0.000733776 + 17 20.7708 7.30519e-05 + 18 20.7708 7.30519e-05 + 19 20.7708 7.30519e-05 + 20 29.7347 0.00000 + 21 29.7347 0.00000 + 22 29.7347 0.00000 + 23 40.3564 0.00000 + 24 40.3564 0.00000 + 25 41.2557 0.00000 + 26 53.6106 0.00000 + 27 53.6106 0.00000 + 28 53.6106 0.00000 + 29 54.5226 0.00000 + 30 54.5226 0.00000 + 31 54.5226 0.00000 + 32 65.7743 0.00000 + + 2/63 kpoint (Cartesian) = -0.070601 0.0000 0.0000 (159 pws) + 1 -67.6125 0.0160000 + 2 -67.4991 0.0160000 + 3 -33.4554 0.0160000 + 4 -33.4294 0.0160000 + 5 -33.4294 0.0160000 + 6 -33.2034 0.0160000 + 7 -33.1782 0.0160000 + 8 -33.1782 0.0160000 + 9 11.4705 0.0160000 + 10 15.8614 0.0160000 + 11 16.0097 0.0160000 + 12 18.1035 0.0151240 + 13 18.1035 0.0151240 + 14 18.3530 0.0142500 + 15 19.6298 0.00404314 + 16 20.0381 0.00162628 + 17 20.0381 0.00162628 + 18 20.2464 0.000910068 + 19 20.4977 0.000404980 + 20 25.8334 0.00000 + 21 31.5942 0.00000 + 22 31.5942 0.00000 + 23 40.7240 0.00000 + 24 41.1059 0.00000 + 25 47.3176 0.00000 + 26 49.3408 0.00000 + 27 49.5409 0.00000 + 28 49.5409 0.00000 + 29 50.4952 0.00000 + 30 55.9933 0.00000 + 31 55.9933 0.00000 + 32 66.7029 0.00000 + + 3/63 kpoint (Cartesian) = -0.14120 0.0000 0.0000 (157 pws) + 1 -67.5742 0.0160000 + 2 -67.5309 0.0160000 + 3 -33.4164 0.0160000 + 4 -33.3493 0.0160000 + 5 -33.3493 0.0160000 + 6 -33.3188 0.0160000 + 7 -33.2533 0.0160000 + 8 -33.2533 0.0160000 + 9 13.6193 0.0160000 + 10 15.6750 0.0160000 + 11 17.0794 0.0159856 + 12 18.2630 0.0146184 + 13 18.2630 0.0146184 + 14 18.4682 0.0136829 + 15 18.9156 0.0104545 + 16 18.9156 0.0104545 + 17 18.9909 0.00978072 + 18 19.8085 0.00281321 + 19 20.6544 0.000229716 + 20 21.9639 2.87884e-07 + 21 36.1071 0.00000 + 22 36.1071 0.00000 + 23 41.9921 0.00000 + 24 42.2188 0.00000 + 25 42.3702 0.00000 + 26 42.3702 0.00000 + 27 44.5518 0.00000 + 28 45.7442 0.00000 + 29 59.9602 0.00000 + 30 62.4819 0.00000 + 31 62.4819 0.00000 + 32 69.4375 0.00000 + + 4/63 kpoint (Cartesian) = 0.0000 -0.070601 0.0000 (164 pws) + 1 -67.6125 0.0160000 + 2 -67.4991 0.0160000 + 3 -33.4554 0.0160000 + 4 -33.4294 0.0160000 + 5 -33.4294 0.0160000 + 6 -33.2034 0.0160000 + 7 -33.1782 0.0160000 + 8 -33.1782 0.0160000 + 9 11.4705 0.0160000 + 10 15.8614 0.0160000 + 11 16.0097 0.0160000 + 12 18.1035 0.0151240 + 13 18.1035 0.0151240 + 14 18.3530 0.0142500 + 15 19.6298 0.00404314 + 16 20.0381 0.00162628 + 17 20.0381 0.00162628 + 18 20.2464 0.000910068 + 19 20.4977 0.000404980 + 20 25.8334 0.00000 + 21 31.5942 0.00000 + 22 31.5942 0.00000 + 23 40.7240 0.00000 + 24 41.1059 0.00000 + 25 47.3176 0.00000 + 26 49.3408 0.00000 + 27 49.5409 0.00000 + 28 49.5409 0.00000 + 29 50.4952 0.00000 + 30 55.9933 0.00000 + 31 55.9933 0.00000 + 32 66.7029 0.00000 + + 5/63 kpoint (Cartesian) = -0.070601 -0.070601 0.0000 (163 pws) + 1 -67.5995 0.0160000 + 2 -67.5079 0.0160000 + 3 -33.5037 0.0160000 + 4 -33.4035 0.0160000 + 5 -33.3546 0.0160000 + 6 -33.3007 0.0160000 + 7 -33.2004 0.0160000 + 8 -33.1498 0.0160000 + 9 12.2274 0.0160000 + 10 16.1180 0.0160000 + 11 16.3042 0.0159998 + 12 17.6649 0.0158053 + 13 17.9549 0.0154512 + 14 19.0003 0.00969502 + 15 19.0465 0.00926932 + 16 19.4774 0.00528144 + 17 19.7678 0.00307046 + 18 20.1318 0.00126485 + 19 20.8699 9.72817e-05 + 20 26.4250 0.00000 + 21 28.1078 0.00000 + 22 32.9956 0.00000 + 23 41.0075 0.00000 + 24 41.8000 0.00000 + 25 46.5221 0.00000 + 26 47.8026 0.00000 + 27 48.2262 0.00000 + 28 48.4755 0.00000 + 29 53.8772 0.00000 + 30 55.0153 0.00000 + 31 57.9604 0.00000 + 32 66.3610 0.00000 + + 6/63 kpoint (Cartesian) = -0.14120 -0.070601 0.0000 (163 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 7/63 kpoint (Cartesian) = 0.14120 -0.070601 0.0000 (166 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 8/63 kpoint (Cartesian) = 0.070601 -0.070601 0.0000 (162 pws) + 1 -67.5995 0.0160000 + 2 -67.5079 0.0160000 + 3 -33.5037 0.0160000 + 4 -33.4035 0.0160000 + 5 -33.3546 0.0160000 + 6 -33.3007 0.0160000 + 7 -33.2004 0.0160000 + 8 -33.1498 0.0160000 + 9 12.2274 0.0160000 + 10 16.1180 0.0160000 + 11 16.3042 0.0159998 + 12 17.6649 0.0158053 + 13 17.9549 0.0154512 + 14 19.0003 0.00969502 + 15 19.0465 0.00926932 + 16 19.4774 0.00528144 + 17 19.7678 0.00307046 + 18 20.1318 0.00126485 + 19 20.8699 9.72817e-05 + 20 26.4250 0.00000 + 21 28.1078 0.00000 + 22 32.9956 0.00000 + 23 41.0075 0.00000 + 24 41.8000 0.00000 + 25 46.5221 0.00000 + 26 47.8026 0.00000 + 27 48.2262 0.00000 + 28 48.4755 0.00000 + 29 53.8772 0.00000 + 30 55.0153 0.00000 + 31 57.9604 0.00000 + 32 66.3610 0.00000 + + 9/63 kpoint (Cartesian) = 0.0000 -0.14120 0.0000 (166 pws) + 1 -67.5742 0.0160000 + 2 -67.5309 0.0160000 + 3 -33.4164 0.0160000 + 4 -33.3493 0.0160000 + 5 -33.3493 0.0160000 + 6 -33.3188 0.0160000 + 7 -33.2533 0.0160000 + 8 -33.2533 0.0160000 + 9 13.6193 0.0160000 + 10 15.6750 0.0160000 + 11 17.0794 0.0159856 + 12 18.2630 0.0146184 + 13 18.2630 0.0146184 + 14 18.4682 0.0136829 + 15 18.9156 0.0104545 + 16 18.9156 0.0104545 + 17 18.9909 0.00978072 + 18 19.8085 0.00281321 + 19 20.6544 0.000229716 + 20 21.9639 2.87884e-07 + 21 36.1071 0.00000 + 22 36.1071 0.00000 + 23 41.9921 0.00000 + 24 42.2188 0.00000 + 25 42.3702 0.00000 + 26 42.3702 0.00000 + 27 44.5518 0.00000 + 28 45.7442 0.00000 + 29 59.9602 0.00000 + 30 62.4819 0.00000 + 31 62.4819 0.00000 + 32 69.4375 0.00000 + + 10/63 kpoint (Cartesian) = -0.070601 -0.14120 0.0000 (166 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 11/63 kpoint (Cartesian) = -0.14120 -0.14120 0.0000 (165 pws) + 1 -67.5541 0.0160000 + 2 -67.5408 0.0160000 + 3 -33.5721 0.0160000 + 4 -33.5422 0.0160000 + 5 -33.3102 0.0160000 + 6 -33.2806 0.0160000 + 7 -33.1798 0.0160000 + 8 -33.1493 0.0160000 + 9 14.8442 0.0160000 + 10 15.3364 0.0160000 + 11 16.9926 0.0159908 + 12 17.1543 0.0159791 + 13 18.4073 0.0139965 + 14 18.6982 0.0122149 + 15 19.6758 0.00370175 + 16 19.9135 0.00221523 + 17 20.2924 0.000791623 + 18 20.7225 0.000176834 + 19 21.0394 4.63767e-05 + 20 21.9688 2.78775e-07 + 21 27.5029 0.00000 + 22 30.0646 0.00000 + 23 38.8648 0.00000 + 24 41.4643 0.00000 + 25 41.5905 0.00000 + 26 42.4695 0.00000 + 27 55.5293 0.00000 + 28 58.6150 0.00000 + 29 60.2061 0.00000 + 30 60.2648 0.00000 + 31 62.6960 0.00000 + 32 66.9283 0.00000 + + 12/63 kpoint (Cartesian) = 0.14120 -0.14120 0.0000 (170 pws) + 1 -67.5541 0.0160000 + 2 -67.5408 0.0160000 + 3 -33.5721 0.0160000 + 4 -33.5422 0.0160000 + 5 -33.3102 0.0160000 + 6 -33.2806 0.0160000 + 7 -33.1798 0.0160000 + 8 -33.1493 0.0160000 + 9 14.8442 0.0160000 + 10 15.3364 0.0160000 + 11 16.9926 0.0159908 + 12 17.1543 0.0159791 + 13 18.4073 0.0139965 + 14 18.6982 0.0122149 + 15 19.6758 0.00370175 + 16 19.9135 0.00221523 + 17 20.2924 0.000791623 + 18 20.7225 0.000176834 + 19 21.0394 4.63767e-05 + 20 21.9688 2.78775e-07 + 21 27.5029 0.00000 + 22 30.0646 0.00000 + 23 38.8648 0.00000 + 24 41.4643 0.00000 + 25 41.5905 0.00000 + 26 42.4695 0.00000 + 27 55.5293 0.00000 + 28 58.6150 0.00000 + 29 60.2061 0.00000 + 30 60.2648 0.00000 + 31 62.6960 0.00000 + 32 66.9283 0.00000 + + 13/63 kpoint (Cartesian) = 0.070601 -0.14120 0.0000 (168 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 14/63 kpoint (Cartesian) = 0.0000 0.0000 -0.070601 (161 pws) + 1 -67.6125 0.0160000 + 2 -67.4991 0.0160000 + 3 -33.4554 0.0160000 + 4 -33.4294 0.0160000 + 5 -33.4294 0.0160000 + 6 -33.2034 0.0160000 + 7 -33.1782 0.0160000 + 8 -33.1782 0.0160000 + 9 11.4705 0.0160000 + 10 15.8614 0.0160000 + 11 16.0097 0.0160000 + 12 18.1035 0.0151240 + 13 18.1035 0.0151240 + 14 18.3530 0.0142500 + 15 19.6298 0.00404314 + 16 20.0381 0.00162628 + 17 20.0381 0.00162628 + 18 20.2464 0.000910068 + 19 20.4977 0.000404980 + 20 25.8334 0.00000 + 21 31.5942 0.00000 + 22 31.5942 0.00000 + 23 40.7240 0.00000 + 24 41.1059 0.00000 + 25 47.3176 0.00000 + 26 49.3408 0.00000 + 27 49.5409 0.00000 + 28 49.5409 0.00000 + 29 50.4952 0.00000 + 30 55.9933 0.00000 + 31 55.9933 0.00000 + 32 66.7029 0.00000 + + 15/63 kpoint (Cartesian) = -0.070601 0.0000 -0.070601 (161 pws) + 1 -67.5995 0.0160000 + 2 -67.5079 0.0160000 + 3 -33.5037 0.0160000 + 4 -33.4035 0.0160000 + 5 -33.3546 0.0160000 + 6 -33.3007 0.0160000 + 7 -33.2004 0.0160000 + 8 -33.1498 0.0160000 + 9 12.2274 0.0160000 + 10 16.1180 0.0160000 + 11 16.3042 0.0159998 + 12 17.6649 0.0158053 + 13 17.9549 0.0154512 + 14 19.0003 0.00969502 + 15 19.0465 0.00926932 + 16 19.4774 0.00528144 + 17 19.7678 0.00307046 + 18 20.1318 0.00126485 + 19 20.8699 9.72817e-05 + 20 26.4250 0.00000 + 21 28.1078 0.00000 + 22 32.9956 0.00000 + 23 41.0075 0.00000 + 24 41.8000 0.00000 + 25 46.5221 0.00000 + 26 47.8026 0.00000 + 27 48.2262 0.00000 + 28 48.4755 0.00000 + 29 53.8772 0.00000 + 30 55.0153 0.00000 + 31 57.9604 0.00000 + 32 66.3610 0.00000 + + 16/63 kpoint (Cartesian) = -0.14120 0.0000 -0.070601 (162 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 17/63 kpoint (Cartesian) = 0.14120 0.0000 -0.070601 (162 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 18/63 kpoint (Cartesian) = 0.070601 0.0000 -0.070601 (160 pws) + 1 -67.5995 0.0160000 + 2 -67.5079 0.0160000 + 3 -33.5037 0.0160000 + 4 -33.4035 0.0160000 + 5 -33.3546 0.0160000 + 6 -33.3007 0.0160000 + 7 -33.2004 0.0160000 + 8 -33.1498 0.0160000 + 9 12.2274 0.0160000 + 10 16.1180 0.0160000 + 11 16.3042 0.0159998 + 12 17.6649 0.0158053 + 13 17.9549 0.0154512 + 14 19.0003 0.00969502 + 15 19.0465 0.00926932 + 16 19.4774 0.00528144 + 17 19.7678 0.00307046 + 18 20.1318 0.00126485 + 19 20.8699 9.72817e-05 + 20 26.4250 0.00000 + 21 28.1078 0.00000 + 22 32.9956 0.00000 + 23 41.0075 0.00000 + 24 41.8000 0.00000 + 25 46.5221 0.00000 + 26 47.8026 0.00000 + 27 48.2262 0.00000 + 28 48.4755 0.00000 + 29 53.8772 0.00000 + 30 55.0153 0.00000 + 31 57.9604 0.00000 + 32 66.3610 0.00000 + + 19/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.070601 (161 pws) + 1 -67.5995 0.0160000 + 2 -67.5079 0.0160000 + 3 -33.5037 0.0160000 + 4 -33.4035 0.0160000 + 5 -33.3546 0.0160000 + 6 -33.3007 0.0160000 + 7 -33.2004 0.0160000 + 8 -33.1498 0.0160000 + 9 12.2274 0.0160000 + 10 16.1180 0.0160000 + 11 16.3042 0.0159998 + 12 17.6649 0.0158053 + 13 17.9549 0.0154512 + 14 19.0003 0.00969502 + 15 19.0465 0.00926932 + 16 19.4774 0.00528144 + 17 19.7678 0.00307046 + 18 20.1318 0.00126485 + 19 20.8699 9.72817e-05 + 20 26.4250 0.00000 + 21 28.1078 0.00000 + 22 32.9956 0.00000 + 23 41.0075 0.00000 + 24 41.8000 0.00000 + 25 46.5221 0.00000 + 26 47.8026 0.00000 + 27 48.2262 0.00000 + 28 48.4755 0.00000 + 29 53.8772 0.00000 + 30 55.0153 0.00000 + 31 57.9604 0.00000 + 32 66.3610 0.00000 + + 20/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.070601 (163 pws) + 1 -67.5888 0.0160000 + 2 -67.5148 0.0160000 + 3 -33.4685 0.0160000 + 4 -33.4685 0.0160000 + 5 -33.3644 0.0160000 + 6 -33.2864 0.0160000 + 7 -33.1821 0.0160000 + 8 -33.1821 0.0160000 + 9 12.9536 0.0160000 + 10 16.4988 0.0159995 + 11 16.4988 0.0159995 + 12 17.5083 0.0158961 + 13 17.5083 0.0158961 + 14 17.9099 0.0155277 + 15 19.6978 0.00354509 + 16 19.9912 0.00183287 + 17 19.9912 0.00183287 + 18 20.2331 0.000946580 + 19 20.2331 0.000946580 + 20 27.9416 0.00000 + 21 27.9416 0.00000 + 22 29.3875 0.00000 + 23 41.9479 0.00000 + 24 41.9479 0.00000 + 25 43.2828 0.00000 + 26 46.7523 0.00000 + 27 47.4897 0.00000 + 28 47.4897 0.00000 + 29 59.0780 0.00000 + 30 61.4920 0.00000 + 31 61.4920 0.00000 + 32 66.7505 0.00000 + + 21/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.070601 (162 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 22/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.070601 (165 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 23/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.070601 (164 pws) + 1 -67.5888 0.0160000 + 2 -67.5148 0.0160000 + 3 -33.4685 0.0160000 + 4 -33.4685 0.0160000 + 5 -33.3644 0.0160000 + 6 -33.2864 0.0160000 + 7 -33.1821 0.0160000 + 8 -33.1821 0.0160000 + 9 12.9536 0.0160000 + 10 16.4988 0.0159995 + 11 16.4988 0.0159995 + 12 17.5083 0.0158961 + 13 17.5083 0.0158961 + 14 17.9099 0.0155277 + 15 19.6978 0.00354509 + 16 19.9912 0.00183287 + 17 19.9912 0.00183287 + 18 20.2331 0.000946580 + 19 20.2331 0.000946580 + 20 27.9416 0.00000 + 21 27.9416 0.00000 + 22 29.3875 0.00000 + 23 41.9479 0.00000 + 24 41.9479 0.00000 + 25 43.2828 0.00000 + 26 46.7523 0.00000 + 27 47.4897 0.00000 + 28 47.4897 0.00000 + 29 59.0780 0.00000 + 30 61.4920 0.00000 + 31 61.4920 0.00000 + 32 66.7505 0.00000 + + 24/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.070601 (168 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 25/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.070601 (163 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 26/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.070601 (163 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 27/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.070601 (167 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 28/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.070601 (168 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 29/63 kpoint (Cartesian) = 0.0000 0.14120 -0.070601 (158 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 30/63 kpoint (Cartesian) = -0.070601 0.14120 -0.070601 (154 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 31/63 kpoint (Cartesian) = -0.14120 0.14120 -0.070601 (151 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 32/63 kpoint (Cartesian) = 0.14120 0.14120 -0.070601 (156 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 33/63 kpoint (Cartesian) = 0.070601 0.14120 -0.070601 (156 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 34/63 kpoint (Cartesian) = 0.0000 0.070601 -0.070601 (159 pws) + 1 -67.5995 0.0160000 + 2 -67.5079 0.0160000 + 3 -33.5037 0.0160000 + 4 -33.4035 0.0160000 + 5 -33.3546 0.0160000 + 6 -33.3007 0.0160000 + 7 -33.2004 0.0160000 + 8 -33.1498 0.0160000 + 9 12.2274 0.0160000 + 10 16.1180 0.0160000 + 11 16.3042 0.0159998 + 12 17.6649 0.0158053 + 13 17.9549 0.0154512 + 14 19.0003 0.00969502 + 15 19.0465 0.00926932 + 16 19.4774 0.00528144 + 17 19.7678 0.00307046 + 18 20.1318 0.00126485 + 19 20.8699 9.72817e-05 + 20 26.4250 0.00000 + 21 28.1078 0.00000 + 22 32.9956 0.00000 + 23 41.0075 0.00000 + 24 41.8000 0.00000 + 25 46.5221 0.00000 + 26 47.8026 0.00000 + 27 48.2262 0.00000 + 28 48.4755 0.00000 + 29 53.8772 0.00000 + 30 55.0153 0.00000 + 31 57.9604 0.00000 + 32 66.3610 0.00000 + + 35/63 kpoint (Cartesian) = -0.070601 0.070601 -0.070601 (159 pws) + 1 -67.5888 0.0160000 + 2 -67.5148 0.0160000 + 3 -33.4685 0.0160000 + 4 -33.4685 0.0160000 + 5 -33.3644 0.0160000 + 6 -33.2864 0.0160000 + 7 -33.1821 0.0160000 + 8 -33.1821 0.0160000 + 9 12.9536 0.0160000 + 10 16.4988 0.0159995 + 11 16.4988 0.0159995 + 12 17.5083 0.0158961 + 13 17.5083 0.0158961 + 14 17.9099 0.0155277 + 15 19.6978 0.00354509 + 16 19.9912 0.00183287 + 17 19.9912 0.00183287 + 18 20.2331 0.000946580 + 19 20.2331 0.000946580 + 20 27.9416 0.00000 + 21 27.9416 0.00000 + 22 29.3875 0.00000 + 23 41.9479 0.00000 + 24 41.9479 0.00000 + 25 43.2828 0.00000 + 26 46.7523 0.00000 + 27 47.4897 0.00000 + 28 47.4897 0.00000 + 29 59.0780 0.00000 + 30 61.4920 0.00000 + 31 61.4920 0.00000 + 32 66.7505 0.00000 + + 36/63 kpoint (Cartesian) = -0.14120 0.070601 -0.070601 (153 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 37/63 kpoint (Cartesian) = 0.14120 0.070601 -0.070601 (160 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 38/63 kpoint (Cartesian) = 0.070601 0.070601 -0.070601 (160 pws) + 1 -67.5888 0.0160000 + 2 -67.5148 0.0160000 + 3 -33.4685 0.0160000 + 4 -33.4685 0.0160000 + 5 -33.3644 0.0160000 + 6 -33.2864 0.0160000 + 7 -33.1821 0.0160000 + 8 -33.1821 0.0160000 + 9 12.9536 0.0160000 + 10 16.4988 0.0159995 + 11 16.4988 0.0159995 + 12 17.5083 0.0158961 + 13 17.5083 0.0158961 + 14 17.9099 0.0155277 + 15 19.6978 0.00354509 + 16 19.9912 0.00183287 + 17 19.9912 0.00183287 + 18 20.2331 0.000946580 + 19 20.2331 0.000946580 + 20 27.9416 0.00000 + 21 27.9416 0.00000 + 22 29.3875 0.00000 + 23 41.9479 0.00000 + 24 41.9479 0.00000 + 25 43.2828 0.00000 + 26 46.7523 0.00000 + 27 47.4897 0.00000 + 28 47.4897 0.00000 + 29 59.0780 0.00000 + 30 61.4920 0.00000 + 31 61.4920 0.00000 + 32 66.7505 0.00000 + + 39/63 kpoint (Cartesian) = 0.0000 0.0000 -0.14120 (166 pws) + 1 -67.5742 0.0160000 + 2 -67.5309 0.0160000 + 3 -33.4164 0.0160000 + 4 -33.3493 0.0160000 + 5 -33.3493 0.0160000 + 6 -33.3188 0.0160000 + 7 -33.2533 0.0160000 + 8 -33.2533 0.0160000 + 9 13.6193 0.0160000 + 10 15.6750 0.0160000 + 11 17.0794 0.0159856 + 12 18.2630 0.0146184 + 13 18.2630 0.0146184 + 14 18.4682 0.0136829 + 15 18.9156 0.0104545 + 16 18.9156 0.0104545 + 17 18.9909 0.00978072 + 18 19.8085 0.00281321 + 19 20.6544 0.000229716 + 20 21.9639 2.87884e-07 + 21 36.1071 0.00000 + 22 36.1071 0.00000 + 23 41.9921 0.00000 + 24 42.2188 0.00000 + 25 42.3702 0.00000 + 26 42.3702 0.00000 + 27 44.5518 0.00000 + 28 45.7442 0.00000 + 29 59.9602 0.00000 + 30 62.4819 0.00000 + 31 62.4819 0.00000 + 32 69.4375 0.00000 + + 40/63 kpoint (Cartesian) = -0.070601 0.0000 -0.14120 (163 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 41/63 kpoint (Cartesian) = -0.14120 0.0000 -0.14120 (161 pws) + 1 -67.5541 0.0160000 + 2 -67.5408 0.0160000 + 3 -33.5721 0.0160000 + 4 -33.5422 0.0160000 + 5 -33.3102 0.0160000 + 6 -33.2806 0.0160000 + 7 -33.1798 0.0160000 + 8 -33.1493 0.0160000 + 9 14.8442 0.0160000 + 10 15.3364 0.0160000 + 11 16.9926 0.0159908 + 12 17.1543 0.0159791 + 13 18.4073 0.0139965 + 14 18.6982 0.0122149 + 15 19.6758 0.00370175 + 16 19.9135 0.00221523 + 17 20.2924 0.000791623 + 18 20.7225 0.000176834 + 19 21.0394 4.63767e-05 + 20 21.9688 2.78775e-07 + 21 27.5029 0.00000 + 22 30.0646 0.00000 + 23 38.8648 0.00000 + 24 41.4643 0.00000 + 25 41.5905 0.00000 + 26 42.4695 0.00000 + 27 55.5293 0.00000 + 28 58.6150 0.00000 + 29 60.2061 0.00000 + 30 60.2648 0.00000 + 31 62.6960 0.00000 + 32 66.9283 0.00000 + + 42/63 kpoint (Cartesian) = 0.14120 0.0000 -0.14120 (165 pws) + 1 -67.5541 0.0160000 + 2 -67.5408 0.0160000 + 3 -33.5721 0.0160000 + 4 -33.5422 0.0160000 + 5 -33.3102 0.0160000 + 6 -33.2806 0.0160000 + 7 -33.1798 0.0160000 + 8 -33.1493 0.0160000 + 9 14.8442 0.0160000 + 10 15.3364 0.0160000 + 11 16.9926 0.0159908 + 12 17.1543 0.0159791 + 13 18.4073 0.0139965 + 14 18.6982 0.0122149 + 15 19.6758 0.00370175 + 16 19.9135 0.00221523 + 17 20.2924 0.000791623 + 18 20.7225 0.000176834 + 19 21.0394 4.63767e-05 + 20 21.9688 2.78775e-07 + 21 27.5029 0.00000 + 22 30.0646 0.00000 + 23 38.8648 0.00000 + 24 41.4643 0.00000 + 25 41.5905 0.00000 + 26 42.4695 0.00000 + 27 55.5293 0.00000 + 28 58.6150 0.00000 + 29 60.2061 0.00000 + 30 60.2648 0.00000 + 31 62.6960 0.00000 + 32 66.9283 0.00000 + + 43/63 kpoint (Cartesian) = 0.070601 0.0000 -0.14120 (164 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 44/63 kpoint (Cartesian) = 0.0000 -0.070601 -0.14120 (165 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 45/63 kpoint (Cartesian) = -0.070601 -0.070601 -0.14120 (164 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 46/63 kpoint (Cartesian) = -0.14120 -0.070601 -0.14120 (164 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 47/63 kpoint (Cartesian) = 0.14120 -0.070601 -0.14120 (167 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 48/63 kpoint (Cartesian) = 0.070601 -0.070601 -0.14120 (166 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 49/63 kpoint (Cartesian) = 0.0000 -0.14120 -0.14120 (163 pws) + 1 -67.5541 0.0160000 + 2 -67.5408 0.0160000 + 3 -33.5721 0.0160000 + 4 -33.5422 0.0160000 + 5 -33.3102 0.0160000 + 6 -33.2806 0.0160000 + 7 -33.1798 0.0160000 + 8 -33.1493 0.0160000 + 9 14.8442 0.0160000 + 10 15.3364 0.0160000 + 11 16.9926 0.0159908 + 12 17.1543 0.0159791 + 13 18.4073 0.0139965 + 14 18.6982 0.0122149 + 15 19.6758 0.00370175 + 16 19.9135 0.00221523 + 17 20.2924 0.000791623 + 18 20.7225 0.000176834 + 19 21.0394 4.63767e-05 + 20 21.9688 2.78775e-07 + 21 27.5029 0.00000 + 22 30.0646 0.00000 + 23 38.8648 0.00000 + 24 41.4643 0.00000 + 25 41.5905 0.00000 + 26 42.4695 0.00000 + 27 55.5293 0.00000 + 28 58.6150 0.00000 + 29 60.2061 0.00000 + 30 60.2648 0.00000 + 31 62.6960 0.00000 + 32 66.9283 0.00000 + + 50/63 kpoint (Cartesian) = -0.070601 -0.14120 -0.14120 (163 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 51/63 kpoint (Cartesian) = -0.14120 -0.14120 -0.14120 (159 pws) + 1 -67.5448 0.0160000 + 2 -67.5407 0.0160000 + 3 -33.4749 0.0160000 + 4 -33.4234 0.0160000 + 5 -33.4234 0.0160000 + 6 -33.2921 0.0160000 + 7 -33.2921 0.0160000 + 8 -33.2401 0.0160000 + 9 16.4076 0.0159997 + 10 16.7048 0.0159981 + 11 16.7466 0.0159976 + 12 16.7466 0.0159976 + 13 17.0412 0.0159881 + 14 17.0412 0.0159881 + 15 20.2828 0.000815414 + 16 20.2828 0.000815414 + 17 20.3038 0.000764480 + 18 20.3038 0.000764480 + 19 24.4859 2.66454e-17 + 20 27.6973 0.00000 + 21 27.6973 0.00000 + 22 29.3427 0.00000 + 23 32.3824 0.00000 + 24 32.3824 0.00000 + 25 32.6370 0.00000 + 26 36.5792 0.00000 + 27 67.8240 0.00000 + 28 67.8240 0.00000 + 29 71.3426 0.00000 + 30 71.3776 0.00000 + 31 73.5710 0.00000 + 32 73.5710 0.00000 + + 52/63 kpoint (Cartesian) = 0.14120 -0.14120 -0.14120 (167 pws) + 1 -67.5448 0.0160000 + 2 -67.5407 0.0160000 + 3 -33.4749 0.0160000 + 4 -33.4234 0.0160000 + 5 -33.4234 0.0160000 + 6 -33.2921 0.0160000 + 7 -33.2921 0.0160000 + 8 -33.2401 0.0160000 + 9 16.4076 0.0159997 + 10 16.7048 0.0159981 + 11 16.7466 0.0159976 + 12 16.7466 0.0159976 + 13 17.0412 0.0159881 + 14 17.0412 0.0159881 + 15 20.2828 0.000815414 + 16 20.2828 0.000815414 + 17 20.3038 0.000764480 + 18 20.3038 0.000764480 + 19 24.4859 2.66454e-17 + 20 27.6973 0.00000 + 21 27.6973 0.00000 + 22 29.3427 0.00000 + 23 32.3824 0.00000 + 24 32.3824 0.00000 + 25 32.6370 0.00000 + 26 36.5792 0.00000 + 27 67.8240 0.00000 + 28 67.8240 0.00000 + 29 71.3426 0.00000 + 30 71.3776 0.00000 + 31 73.5710 0.00000 + 32 73.5710 0.00000 + + 53/63 kpoint (Cartesian) = 0.070601 -0.14120 -0.14120 (167 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 54/63 kpoint (Cartesian) = 0.0000 0.14120 -0.14120 (155 pws) + 1 -67.5541 0.0160000 + 2 -67.5408 0.0160000 + 3 -33.5721 0.0160000 + 4 -33.5422 0.0160000 + 5 -33.3102 0.0160000 + 6 -33.2806 0.0160000 + 7 -33.1798 0.0160000 + 8 -33.1493 0.0160000 + 9 14.8442 0.0160000 + 10 15.3364 0.0160000 + 11 16.9926 0.0159908 + 12 17.1543 0.0159791 + 13 18.4073 0.0139965 + 14 18.6982 0.0122149 + 15 19.6758 0.00370175 + 16 19.9135 0.00221523 + 17 20.2924 0.000791623 + 18 20.7225 0.000176834 + 19 21.0394 4.63767e-05 + 20 21.9688 2.78775e-07 + 21 27.5029 0.00000 + 22 30.0646 0.00000 + 23 38.8648 0.00000 + 24 41.4643 0.00000 + 25 41.5905 0.00000 + 26 42.4695 0.00000 + 27 55.5293 0.00000 + 28 58.6150 0.00000 + 29 60.2061 0.00000 + 30 60.2648 0.00000 + 31 62.6960 0.00000 + 32 66.9283 0.00000 + + 55/63 kpoint (Cartesian) = -0.070601 0.14120 -0.14120 (156 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 56/63 kpoint (Cartesian) = -0.14120 0.14120 -0.14120 (153 pws) + 1 -67.5448 0.0160000 + 2 -67.5407 0.0160000 + 3 -33.4749 0.0160000 + 4 -33.4234 0.0160000 + 5 -33.4234 0.0160000 + 6 -33.2921 0.0160000 + 7 -33.2921 0.0160000 + 8 -33.2401 0.0160000 + 9 16.4076 0.0159997 + 10 16.7048 0.0159981 + 11 16.7466 0.0159976 + 12 16.7466 0.0159976 + 13 17.0412 0.0159881 + 14 17.0412 0.0159881 + 15 20.2828 0.000815414 + 16 20.2828 0.000815414 + 17 20.3038 0.000764480 + 18 20.3038 0.000764480 + 19 24.4859 2.66454e-17 + 20 27.6973 0.00000 + 21 27.6973 0.00000 + 22 29.3427 0.00000 + 23 32.3824 0.00000 + 24 32.3824 0.00000 + 25 32.6370 0.00000 + 26 36.5792 0.00000 + 27 67.8240 0.00000 + 28 67.8240 0.00000 + 29 71.3426 0.00000 + 30 71.3776 0.00000 + 31 73.5710 0.00000 + 32 73.5710 0.00000 + + 57/63 kpoint (Cartesian) = 0.14120 0.14120 -0.14120 (156 pws) + 1 -67.5448 0.0160000 + 2 -67.5407 0.0160000 + 3 -33.4749 0.0160000 + 4 -33.4234 0.0160000 + 5 -33.4234 0.0160000 + 6 -33.2921 0.0160000 + 7 -33.2921 0.0160000 + 8 -33.2401 0.0160000 + 9 16.4076 0.0159997 + 10 16.7048 0.0159981 + 11 16.7466 0.0159976 + 12 16.7466 0.0159976 + 13 17.0412 0.0159881 + 14 17.0412 0.0159881 + 15 20.2828 0.000815414 + 16 20.2828 0.000815414 + 17 20.3038 0.000764480 + 18 20.3038 0.000764480 + 19 24.4859 2.66454e-17 + 20 27.6973 0.00000 + 21 27.6973 0.00000 + 22 29.3427 0.00000 + 23 32.3824 0.00000 + 24 32.3824 0.00000 + 25 32.6370 0.00000 + 26 36.5792 0.00000 + 27 67.8240 0.00000 + 28 67.8240 0.00000 + 29 71.3426 0.00000 + 30 71.3776 0.00000 + 31 73.5710 0.00000 + 32 73.5710 0.00000 + + 58/63 kpoint (Cartesian) = 0.070601 0.14120 -0.14120 (158 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 59/63 kpoint (Cartesian) = 0.0000 0.070601 -0.14120 (161 pws) + 1 -67.5682 0.0160000 + 2 -67.5331 0.0160000 + 3 -33.5069 0.0160000 + 4 -33.4289 0.0160000 + 5 -33.3379 0.0160000 + 6 -33.2608 0.0160000 + 7 -33.2603 0.0160000 + 8 -33.1821 0.0160000 + 9 14.1131 0.0160000 + 10 15.7863 0.0160000 + 11 17.1727 0.0159771 + 12 17.5275 0.0158875 + 13 17.7987 0.0156794 + 14 17.9997 0.0153654 + 15 19.1733 0.00807546 + 16 19.3750 0.00618864 + 17 19.8430 0.00260653 + 18 20.5385 0.000350942 + 19 20.5870 0.000294847 + 20 22.3915 1.49706e-08 + 21 30.9288 0.00000 + 22 35.7215 0.00000 + 23 36.7995 0.00000 + 24 41.8128 0.00000 + 25 42.4423 0.00000 + 26 44.1656 0.00000 + 27 49.4523 0.00000 + 28 53.7116 0.00000 + 29 58.0572 0.00000 + 30 59.9217 0.00000 + 31 61.5042 0.00000 + 32 64.2710 0.00000 + + 60/63 kpoint (Cartesian) = -0.070601 0.070601 -0.14120 (159 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + 61/63 kpoint (Cartesian) = -0.14120 0.070601 -0.14120 (158 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 62/63 kpoint (Cartesian) = 0.14120 0.070601 -0.14120 (161 pws) + 1 -67.5511 0.0160000 + 2 -67.5404 0.0160000 + 3 -33.5313 0.0160000 + 4 -33.5202 0.0160000 + 5 -33.3523 0.0160000 + 6 -33.2944 0.0160000 + 7 -33.1921 0.0160000 + 8 -33.1883 0.0160000 + 9 15.4658 0.0160000 + 10 15.8417 0.0160000 + 11 16.8695 0.0159952 + 12 16.9450 0.0159928 + 13 17.6900 0.0157856 + 14 17.8415 0.0156267 + 15 19.9229 0.00216652 + 16 20.0366 0.00163264 + 17 20.3036 0.000764779 + 18 20.4057 0.000552418 + 19 22.2182 5.19827e-08 + 20 24.0924 2.43361e-15 + 21 27.6215 0.00000 + 22 30.4534 0.00000 + 23 33.8360 0.00000 + 24 37.8576 0.00000 + 25 38.1942 0.00000 + 26 41.4849 0.00000 + 27 58.6118 0.00000 + 28 62.7126 0.00000 + 29 63.9836 0.00000 + 30 67.1664 0.00000 + 31 69.3674 0.00000 + 32 72.0879 0.00000 + + 63/63 kpoint (Cartesian) = 0.070601 0.070601 -0.14120 (161 pws) + 1 -67.5630 0.0160000 + 2 -67.5348 0.0160000 + 3 -33.5057 0.0160000 + 4 -33.4620 0.0160000 + 5 -33.3776 0.0160000 + 6 -33.2681 0.0160000 + 7 -33.2197 0.0160000 + 8 -33.1830 0.0160000 + 9 14.6796 0.0160000 + 10 16.1601 0.0159999 + 11 16.8980 0.0159944 + 12 17.2160 0.0159718 + 13 17.4001 0.0159346 + 14 17.6247 0.0158335 + 15 19.5745 0.00447428 + 16 19.6518 0.00387787 + 17 20.2903 0.000796749 + 18 20.3817 0.000597295 + 19 20.9333 7.42456e-05 + 20 23.3812 3.57984e-12 + 21 31.3141 0.00000 + 22 31.7568 0.00000 + 23 35.9154 0.00000 + 24 36.4174 0.00000 + 25 43.6229 0.00000 + 26 45.3258 0.00000 + 27 50.6284 0.00000 + 28 56.0880 0.00000 + 29 58.7661 0.00000 + 30 63.4091 0.00000 + 31 67.3996 0.00000 + 32 67.7550 0.00000 + + + + -------------------------------------------- + !FINAL_ETOT_IS -6440.920183442963 eV + -------------------------------------------- + + +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 143.44 9 15.94 100.00 +Driver reading 0.03 1 0.03 0.02 +Input Init 0.02 1 0.02 0.02 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 143.40 1 143.40 99.98 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.00 1 0.00 0.00 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.00 1 0.00 0.00 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.10 1 0.10 0.07 +LCAO_Orbitals Read_Orbitals 0.10 1 0.10 0.07 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.00 9 0.00 0.00 +Sphbes Spherical_Bessel 0.03 6030 0.00 0.02 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 143.08 1 143.08 99.75 +ESolver_KS_LCAO Run 143.08 1 143.08 99.75 +ESolver_KS_LCAO beforescf 0.07 1 0.07 0.05 +ESolver_KS_LCAO beforesolver 0.06 1 0.06 0.04 +ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.02 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.03 1 0.03 0.02 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Record_adj for_2d 0.00 1 0.00 0.00 +Grid_Driver Find_atom 0.01 488 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.00 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.00 +PW_Basis_Sup recip2real 0.02 129 0.00 0.01 +PW_Basis_Sup gathers_scatterp 0.01 129 0.00 0.00 +Potential init_pot 0.01 1 0.01 0.00 +Potential update_from_charge 0.08 14 0.01 0.06 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.08 14 0.01 0.05 +H_Hartree_pw v_hartree 0.01 14 0.00 0.00 +PW_Basis_Sup real2recip 0.02 140 0.00 0.01 +PW_Basis_Sup gatherp_scatters 0.01 140 0.00 0.00 +PotXC cal_v_eff 0.07 14 0.01 0.05 +XC_Functional v_xc 0.07 14 0.01 0.05 +Potential interpolate_vrs 0.00 14 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 135.82 117 1.16 94.69 +HamiltLCAO updateHk 94.60 14742 0.01 65.96 +OperatorLCAO init 84.60 58968 0.00 58.98 +Veff contributeHR 84.32 234 0.36 58.78 +Gint_interface cal_gint 86.21 247 0.35 60.10 +Gint_interface cal_gint_vlocal 79.47 234 0.34 55.40 +Gint_Tools cal_psir_ylm 7.45 35568 0.00 5.19 +Gint_k transfer_pvpR 4.85 234 0.02 3.38 +OverlapNew calculate_SR 0.09 1 0.09 0.07 +OverlapNew contributeHk 4.41 14742 0.00 3.08 +EkineticNew contributeHR 0.10 234 0.00 0.07 +EkineticNew calculate_HR 0.09 1 0.09 0.07 +NonlocalNew contributeHR 0.11 234 0.00 0.08 +NonlocalNew calculate_HR 0.07 1 0.07 0.05 +OperatorScLambda contributeHk 0.47 14742 0.00 0.33 +SpinConstrain cal_h_lambda 0.45 14742 0.00 0.31 +OperatorLCAO contributeHk 4.97 14742 0.00 3.46 +HSolverLCAO hamiltSolvePsiK 32.49 14742 0.00 22.65 +DiagoElpa elpa_solve 28.24 14742 0.00 19.69 +ElecStateLCAO psiToRho 7.56 13 0.58 5.27 +elecstate cal_dm 0.63 117 0.01 0.44 +psiMulPsiMpi pdgemm 0.60 14742 0.00 0.42 +DensityMatrix cal_DMR 0.37 13 0.03 0.26 + Local_Orbital_wfc wfc_2d_to_grid 1.24 14868 0.00 0.86 +Gint transfer_DMR 0.21 13 0.02 0.15 +Gint_interface cal_gint_rho 6.74 13 0.52 4.70 +HamiltLCAO updateSk 4.84 16632 0.00 3.37 +Charge_Mixing get_drho 0.00 13 0.00 0.00 +Charge mix_rho 0.00 12 0.00 0.00 +Charge Pulay_mixing 0.00 12 0.00 0.00 +SpinConstrain cal_mw_from_lambda 119.60 104 1.15 83.38 +ModuleIO write_istate_info 0.02 1 0.02 0.02 +------------------------------------------------------------------------------------ + + NAME---------------|MEMORY(MB)-------- + total 459.7 + Gint::DMRGint 88.75 + pvpR_reduced 88.37 + LOC::DM_R 88.37 + Gint::hRGint 44.38 +TwoCenterTable: Kinetic 25.85 +TwoCenterTable: Overlap 25.85 +TwoCenterTable: Nonlocal 17.78 + meshball_pos 11.71 + GT::index2ucell 9.735 + GT::index2normal 8.676 + PW_B_K::gcar 7.836 + DensityMatrix::DMR 6.662 + DensityMatrix::DMK 5.606 + SLTK::Epd_atom_info 4.513 + Grid::AtomLink 4.245 + HamiltLCAO::hR 3.331 + HamiltLCAO::sR 2.989 + PW_B_K::gk2 2.612 + RealGauntTable 1.889 + FFT::grid 1.819 + Pot::veff_smooth 1.281 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Fri Nov 17 17:00:21 2023 + Finish Time : Fri Nov 17 17:02:45 2023 + Total Time : 0 h 2 mins 24 secs diff --git a/examples/spin_polarized/FM_deltaspin_constrain_value/reference/scf.output.ref b/examples/spin_polarized/FM_deltaspin_constrain_value/reference/scf.output.ref new file mode 100644 index 0000000000..8e0e2eb3ac --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin_constrain_value/reference/scf.output.ref @@ -0,0 +1,436 @@ + + ABACUS v3.4.2 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 591ce2dbf (Fri Nov 17 11:06:43 2023 +0800) + + Fri Nov 17 17:00:21 2023 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8269CY CPU @ 2.50GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG) : 12 * 12 * 12 + DONE(0.0712291 SEC) : SETUP UNITCELL + DONE(0.0836635 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS NBASE + 2 126 16 54 + --------------------------------------------------------- + Use Systematically Improvable Atomic bases + --------------------------------------------------------- + ELEMENT ORBITALS NBASE NATOM XC + Fe 4s2p2d1f-9au 27 2 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.0888978 SEC) : INIT PLANEWAVE + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(0.405718 SEC) : INIT SCF + ITER TMAG AMAG ETOT(eV) EDIFF(eV) DRHO TIME(s) + GE1 5.80e+00 5.81e+00 -6.438304e+03 0.000000e+00 1.313e-01 2.109e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 0.0000000000e+00 +ATOM 2 0.0000000000e+00 +initial spin: +ATOM 1 3.1937266492e+00 +ATOM 2 3.1937266492e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 1 -- 1 RMS = 1.5937266492e+00 +Step (Outer -- Inner) = 1 -- 2 RMS = 2.0508972399e+00 +alpha after restrict = -1.4627744100e+00 +boundary after = 3.0000000000e+00 +Step (Outer -- Inner) = 1 -- 3 RMS = 1.7335640513e+00 +Step (Outer -- Inner) = 1 -- 4 RMS = 1.4474806678e-01 +Step (Outer -- Inner) = 1 -- 5 RMS = 4.3479524826e-03 +Step (Outer -- Inner) = 1 -- 6 RMS = 4.6142338038e-06 +Step (Outer -- Inner) = 1 -- 7 RMS = 5.6031846721e-12 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE2 2.82e+00 3.15e+00 -6.434831e+03 3.472323e+00 2.113e-01 1.548e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.0708359056e-01 +ATOM 2 -1.0708359056e-01 +initial spin: +ATOM 1 1.5999953858e+00 +ATOM 2 1.5999953858e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 2 -- 1 RMS = 4.6142338038e-06 +Step (Outer -- Inner) = 2 -- 2 RMS = 3.0862801932e-01 +Step (Outer -- Inner) = 2 -- 3 RMS = 2.8003910882e-02 +Step (Outer -- Inner) = 2 -- 4 RMS = 1.7422656646e-04 +Step (Outer -- Inner) = 2 -- 5 RMS = 6.9674668257e-09 +Step (Outer -- Inner) = 2 -- 6 RMS = 1.5092416220e-10 +Step (Outer -- Inner) = 2 -- 7 RMS = 1.9862001871e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE3 2.84e+00 3.19e+00 -6.440794e+03 -5.962868e+00 2.422e-01 1.556e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.2093458967e-01 +ATOM 2 -1.2093458967e-01 +initial spin: +ATOM 1 1.6000000002e+00 +ATOM 2 1.6000000002e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 3 -- 1 RMS = 1.5092416220e-10 +Step (Outer -- Inner) = 3 -- 2 RMS = 3.3726464585e+00 +Step (Outer -- Inner) = 3 -- 3 RMS = 4.1668393950e-01 +Step (Outer -- Inner) = 3 -- 4 RMS = 4.4280601801e-02 +Step (Outer -- Inner) = 3 -- 5 RMS = 3.5106707944e-04 +Step (Outer -- Inner) = 3 -- 6 RMS = 2.3334308374e-08 +Step (Outer -- Inner) = 3 -- 7 RMS = 1.0476288096e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE4 2.76e+00 2.92e+00 -6.440693e+03 1.007607e-01 3.099e-02 1.558e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -1.8598845103e-02 +ATOM 2 -1.8598845103e-02 +initial spin: +ATOM 1 1.5999999767e+00 +ATOM 2 1.5999999767e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 4 -- 1 RMS = 2.3334308374e-08 +Step (Outer -- Inner) = 4 -- 2 RMS = 2.4817597059e-01 +Step (Outer -- Inner) = 4 -- 3 RMS = 1.0781513255e-02 +Step (Outer -- Inner) = 4 -- 4 RMS = 2.4356119588e-05 +Step (Outer -- Inner) = 4 -- 5 RMS = 4.6474601964e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE5 2.82e+00 2.94e+00 -6.440838e+03 -1.441516e-01 1.983e-02 1.094e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -8.8669631371e-03 +ATOM 2 -8.8669631369e-03 +initial spin: +ATOM 1 1.5999756439e+00 +ATOM 2 1.5999756439e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 5 -- 1 RMS = 2.4356119588e-05 +Step (Outer -- Inner) = 5 -- 2 RMS = 1.1946848589e-02 +Step (Outer -- Inner) = 5 -- 3 RMS = 2.7600153530e-05 +Step (Outer -- Inner) = 5 -- 4 RMS = 5.7143957761e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.5999999999e+00 +ATOM 2 1.5999999999e+00 +Inner optimization for lambda ends. +=============================================================================== + GE6 2.80e+00 2.92e+00 -6.440924e+03 -8.685284e-02 6.515e-03 8.644e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -8.3995759056e-03 +ATOM 2 -8.3995759057e-03 +initial spin: +ATOM 1 1.5999723998e+00 +ATOM 2 1.5999723998e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 6 -- 1 RMS = 2.7600153530e-05 +Step (Outer -- Inner) = 6 -- 2 RMS = 2.9776939145e-03 +Step (Outer -- Inner) = 6 -- 3 RMS = 1.7387127723e-06 +Step (Outer -- Inner) = 6 -- 4 RMS = 9.5646946346e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.5999999999e+00 +ATOM 2 1.5999999999e+00 +Inner optimization for lambda ends. +=============================================================================== + GE7 2.82e+00 2.90e+00 -6.440926e+03 -1.566598e-03 4.668e-03 8.654e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -8.2816872916e-03 +ATOM 2 -8.2816872889e-03 +initial spin: +ATOM 1 1.5999982613e+00 +ATOM 2 1.5999982613e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 7 -- 1 RMS = 1.7387127723e-06 +Step (Outer -- Inner) = 7 -- 2 RMS = 2.6573052587e-03 +Step (Outer -- Inner) = 7 -- 3 RMS = 1.3882001623e-06 +Step (Outer -- Inner) = 7 -- 4 RMS = 2.8542923617e-10 +Step (Outer -- Inner) = 7 -- 5 RMS = 6.6613751551e-13 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE8 2.82e+00 2.90e+00 -6.440920e+03 5.758241e-03 3.594e-03 1.095e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -8.1762221133e-03 +ATOM 2 -8.1762221115e-03 +initial spin: +ATOM 1 1.5999999997e+00 +ATOM 2 1.5999999997e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 8 -- 1 RMS = 2.8542923617e-10 +Step (Outer -- Inner) = 8 -- 2 RMS = 1.4120746800e-02 +Step (Outer -- Inner) = 8 -- 3 RMS = 3.9308508408e-05 +Step (Outer -- Inner) = 8 -- 4 RMS = 2.9033972420e-10 +Step (Outer -- Inner) = 8 -- 5 RMS = 7.0736034853e-12 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE9 2.82e+00 2.90e+00 -6.440920e+03 4.322806e-04 7.141e-04 1.099e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -7.6130751175e-03 +ATOM 2 -7.6130750923e-03 +initial spin: +ATOM 1 1.5999999997e+00 +ATOM 2 1.5999999997e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 9 -- 1 RMS = 2.9033972420e-10 +Step (Outer -- Inner) = 9 -- 2 RMS = 1.9473010965e-03 +Step (Outer -- Inner) = 9 -- 3 RMS = 7.5463939421e-07 +Step (Outer -- Inner) = 9 -- 4 RMS = 1.7127975209e-10 +Step (Outer -- Inner) = 9 -- 5 RMS = 1.8085814612e-12 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE10 2.82e+00 2.90e+00 -6.440919e+03 3.127525e-04 3.812e-04 1.102e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -7.5351480970e-03 +ATOM 2 -7.5351481761e-03 +initial spin: +ATOM 1 1.6000000002e+00 +ATOM 2 1.6000000002e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 10 -- 1 RMS = 1.7127975209e-10 +Step (Outer -- Inner) = 10 -- 2 RMS = 3.1789971412e-03 +Step (Outer -- Inner) = 10 -- 3 RMS = 2.0166609984e-06 +Step (Outer -- Inner) = 10 -- 4 RMS = 2.3740032963e-10 +Step (Outer -- Inner) = 10 -- 5 RMS = 3.3298059432e-10 +Step (Outer -- Inner) = 10 -- 6 RMS = 9.6474413455e-12 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE11 2.82e+00 2.90e+00 -6.440920e+03 -6.854546e-04 3.743e-05 1.328e+01 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -7.6623558396e-03 +ATOM 2 -7.6623550844e-03 +initial spin: +ATOM 1 1.5999999997e+00 +ATOM 2 1.5999999997e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 11 -- 1 RMS = 3.3298059432e-10 +Step (Outer -- Inner) = 11 -- 2 RMS = 1.4912107400e-04 +Step (Outer -- Inner) = 11 -- 3 RMS = 4.1438833962e-09 +Step (Outer -- Inner) = 11 -- 4 RMS = 8.2202568069e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.5999999999e+00 +ATOM 2 1.6000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE12 2.82e+00 2.90e+00 -6.440920e+03 -3.078362e-05 4.941e-05 8.722e+00 +=============================================================================== +Inner optimization for lambda begins ... +Covergence criterion for the iteration: 1.000e-10 +initial lambda: +ATOM 1 -7.6683187209e-03 +ATOM 2 -7.6683196159e-03 +initial spin: +ATOM 1 1.5999999952e+00 +ATOM 2 1.5999999966e+00 +target spin: +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Step (Outer -- Inner) = 12 -- 1 RMS = 4.1438833962e-09 +Step (Outer -- Inner) = 12 -- 2 RMS = 4.3899639334e-05 +Step (Outer -- Inner) = 12 -- 3 RMS = 5.6305601309e-09 +Step (Outer -- Inner) = 12 -- 4 RMS = 2.6880498770e-10 +Step (Outer -- Inner) = 12 -- 5 RMS = 1.3143370227e-11 +Meet convergence criterion ( < 1.0000000000e-10 ), exit. +after-optimization spin: (print in the inner loop): +ATOM 1 1.6000000000e+00 +ATOM 2 1.6000000000e+00 +Inner optimization for lambda ends. +=============================================================================== + GE13 2.82e+00 2.90e+00 -6.440920e+03 8.787677e-06 5.876e-07 1.096e+01 +Total Magnetism on atom: 0 (1.5999999997123004e+00) +Total Magnetism on atom: 1 (1.5999999997515224e+00) +TIME STATISTICS +------------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------------ + total 143.44 9 15.94 100.00 +Driver reading 0.03 1 0.03 0.02 +Input Init 0.02 1 0.02 0.02 +Input_Conv Convert 0.00 1 0.00 0.00 +Driver driver_line 143.40 1 143.40 99.98 +UnitCell check_tau 0.00 1 0.00 0.00 +PW_Basis_Sup setuptransform 0.00 1 0.00 0.00 +PW_Basis_Sup distributeg 0.00 1 0.00 0.00 +mymath heapsort 0.00 3 0.00 0.00 +PW_Basis_K setuptransform 0.00 1 0.00 0.00 +PW_Basis_K distributeg 0.00 1 0.00 0.00 +PW_Basis setup_struc_factor 0.00 1 0.00 0.00 +ORB_control read_orb_first 0.10 1 0.10 0.07 +LCAO_Orbitals Read_Orbitals 0.10 1 0.10 0.07 +NOrbital_Lm extra_uniform 0.01 9 0.00 0.01 +Mathzone_Add1 SplineD2 0.00 9 0.00 0.00 +Mathzone_Add1 Cubic_Spline_Interpolation 0.00 9 0.00 0.00 +Sphbes Spherical_Bessel 0.03 6030 0.00 0.02 +ppcell_vl init_vloc 0.00 1 0.00 0.00 +Ions opt_ions 143.08 1 143.08 99.75 +ESolver_KS_LCAO Run 143.08 1 143.08 99.75 +ESolver_KS_LCAO beforescf 0.07 1 0.07 0.05 +ESolver_KS_LCAO beforesolver 0.06 1 0.06 0.04 +ESolver_KS_LCAO set_matrix_grid 0.03 1 0.03 0.02 +atom_arrange search 0.00 1 0.00 0.00 +Grid_Technique init 0.03 1 0.03 0.02 +Grid_BigCell grid_expansion_index 0.01 2 0.00 0.00 +Record_adj for_2d 0.00 1 0.00 0.00 +Grid_Driver Find_atom 0.01 488 0.00 0.01 +LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00 +Veff initialize_HR 0.00 1 0.00 0.00 +OverlapNew initialize_SR 0.00 1 0.00 0.00 +EkineticNew initialize_HR 0.00 1 0.00 0.00 +NonlocalNew initialize_HR 0.00 1 0.00 0.00 +Charge set_rho_core 0.00 1 0.00 0.00 +Charge atomic_rho 0.00 1 0.00 0.00 +PW_Basis_Sup recip2real 0.02 129 0.00 0.01 +PW_Basis_Sup gathers_scatterp 0.01 129 0.00 0.00 +Potential init_pot 0.01 1 0.01 0.00 +Potential update_from_charge 0.08 14 0.01 0.06 +Potential cal_fixed_v 0.00 1 0.00 0.00 +PotLocal cal_fixed_v 0.00 1 0.00 0.00 +Potential cal_v_eff 0.08 14 0.01 0.05 +H_Hartree_pw v_hartree 0.01 14 0.00 0.00 +PW_Basis_Sup real2recip 0.02 140 0.00 0.01 +PW_Basis_Sup gatherp_scatters 0.01 140 0.00 0.00 +PotXC cal_v_eff 0.07 14 0.01 0.05 +XC_Functional v_xc 0.07 14 0.01 0.05 +Potential interpolate_vrs 0.00 14 0.00 0.00 +H_Ewald_pw compute_ewald 0.00 1 0.00 0.00 +HSolverLCAO solve 135.82 117 1.16 94.69 +HamiltLCAO updateHk 94.60 14742 0.01 65.96 +OperatorLCAO init 84.60 58968 0.00 58.98 +Veff contributeHR 84.32 234 0.36 58.78 +Gint_interface cal_gint 86.21 247 0.35 60.10 +Gint_interface cal_gint_vlocal 79.47 234 0.34 55.40 +Gint_Tools cal_psir_ylm 7.45 35568 0.00 5.19 +Gint_k transfer_pvpR 4.85 234 0.02 3.38 +OverlapNew calculate_SR 0.09 1 0.09 0.07 +OverlapNew contributeHk 4.41 14742 0.00 3.08 +EkineticNew contributeHR 0.10 234 0.00 0.07 +EkineticNew calculate_HR 0.09 1 0.09 0.07 +NonlocalNew contributeHR 0.11 234 0.00 0.08 +NonlocalNew calculate_HR 0.07 1 0.07 0.05 +OperatorScLambda contributeHk 0.47 14742 0.00 0.33 +SpinConstrain cal_h_lambda 0.45 14742 0.00 0.31 +OperatorLCAO contributeHk 4.97 14742 0.00 3.46 +HSolverLCAO hamiltSolvePsiK 32.49 14742 0.00 22.65 +DiagoElpa elpa_solve 28.24 14742 0.00 19.69 +ElecStateLCAO psiToRho 7.56 13 0.58 5.27 +elecstate cal_dm 0.63 117 0.01 0.44 +psiMulPsiMpi pdgemm 0.60 14742 0.00 0.42 +DensityMatrix cal_DMR 0.37 13 0.03 0.26 + Local_Orbital_wfc wfc_2d_to_grid 1.24 14868 0.00 0.86 +Gint transfer_DMR 0.21 13 0.02 0.15 +Gint_interface cal_gint_rho 6.74 13 0.52 4.70 +HamiltLCAO updateSk 4.84 16632 0.00 3.37 +Charge_Mixing get_drho 0.00 13 0.00 0.00 +Charge mix_rho 0.00 12 0.00 0.00 +Charge Pulay_mixing 0.00 12 0.00 0.00 +SpinConstrain cal_mw_from_lambda 119.60 104 1.15 83.38 +ModuleIO write_istate_info 0.02 1 0.02 0.02 +------------------------------------------------------------------------------------ + + ---------------------------------------------------------- + + START Time : Fri Nov 17 17:00:21 2023 + FINISH Time : Fri Nov 17 17:02:45 2023 + TOTAL Time : 144 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/examples/spin_polarized/FM_deltaspin_constrain_value/run.sh b/examples/spin_polarized/FM_deltaspin_constrain_value/run.sh new file mode 100644 index 0000000000..5a57ee041d --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin_constrain_value/run.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV) +ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV) +ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV) + +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/mulliken.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job is failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/spin_polarized/FM_deltaspin_constrain_value/sc.json b/examples/spin_polarized/FM_deltaspin_constrain_value/sc.json new file mode 100644 index 0000000000..70ae731d5a --- /dev/null +++ b/examples/spin_polarized/FM_deltaspin_constrain_value/sc.json @@ -0,0 +1,21 @@ +[ + { + "element": "Fe", + "itype": 0, + "ScDecayGrad": 0.9, + "ScAtomData": [ + { + "index": 0, + "lambda": 0, + "target_mag": 1.6, + "constrain": 1 + }, + { + "index": 1, + "lambda": 0, + "target_mag": 1.6, + "constrain": 1 + } + ] + } +] diff --git a/examples/spin_polarized/README b/examples/spin_polarized/README new file mode 100644 index 0000000000..e514c4742a --- /dev/null +++ b/examples/spin_polarized/README @@ -0,0 +1,18 @@ +/*******************************************************************************/ +/ +/ These are the examples of ABACUS program. +/ +/*******************************************************************************/ + +This example show how to perform spin polarized calculations in numerical atomic +orbital basis + +FM: calculates the ferromagnetic ground state energy of Body Centered Cubic iron +FM_deltaspin: use the deltaspin method to constrain atomic magnetic moments to the ground state energy of BCC Fe +FM_deltaspin_constrain_value: use the deltaspin method to constrain atomic magnetic moments to a different value than the ground state of BCC Fe + +AFM: calculates the anti-ferromagnetic state energy of Body Centered Cubic iron +AFM_deltaspin: use the deltaspin method to constrain atomic magnetic moments to the AFM of BCC Fe +AFM_deltaspin_constrain_value: use the deltaspin method to constrain atomic magnetic moments to a different value than that calculated without DeltaSpin + +Please also note that the provided examples are only shown for the functionality of the DeltaSpin method. Further carefull convergence of parameters (such as ecut, size of KPT, smearing method, etc.) should be tested before running the provided examples in research. diff --git a/examples/spin_polarized/runall.sh b/examples/spin_polarized/runall.sh new file mode 100644 index 0000000000..014c2cd5b2 --- /dev/null +++ b/examples/spin_polarized/runall.sh @@ -0,0 +1,11 @@ +#!/bin/bash + +for ii in * +do + if [ -d $ii ];then + cd ${ii} + echo "RUN: ${ii}" + bash run.sh + cd .. + fi +done diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp index 2760c21e58..c90c954fee 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp @@ -334,8 +334,8 @@ HamiltLCAO::HamiltLCAO( LM_in, kv->kvec_d, this->hR,// no explicit call yet - &(this->getHk(LM_in)) - ); + &(this->getHk(LM_in)), + this->kv->isk); this->getOperator()->add(sc_lambda); } } diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/sc_lambda_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/sc_lambda_lcao.cpp index 081af448c8..b908e3baf6 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/sc_lambda_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/sc_lambda_lcao.cpp @@ -21,7 +21,7 @@ void OperatorScLambda, std::complex>>: SpinConstrain, psi::DEVICE_CPU>& sc = SpinConstrain, psi::DEVICE_CPU>::getScInstance(); std::vector> h_lambda(this->LM->ParaV->nloc); std::fill(h_lambda.begin(), h_lambda.end(), std::complex(0, 0)); - sc.cal_h_lambda(&h_lambda[0], this->LM->Sloc2, ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER()); + sc.cal_h_lambda(&h_lambda[0], this->LM->Sloc2, ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(), this->isk[ik]); for (int irc = 0; irc < this->LM->ParaV->nloc; irc++) { this->LM->Hloc2[irc] += h_lambda[irc]; @@ -34,7 +34,18 @@ void OperatorScLambda, std::complex>>: template <> void OperatorScLambda, double>>::contributeHk(int ik) { - // no need to implement this function + ModuleBase::TITLE("OperatorScLambda", "contributeHk"); + ModuleBase::timer::tick("OperatorScLambda", "contributeHk"); + SpinConstrain, psi::DEVICE_CPU>& sc = SpinConstrain, psi::DEVICE_CPU>::getScInstance(); + std::vector> h_lambda(this->LM->ParaV->nloc); + std::fill(h_lambda.begin(), h_lambda.end(), std::complex(0, 0)); + sc.cal_h_lambda(&h_lambda[0], this->LM->Sloc2, ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(), this->isk[ik]); + for (int irc = 0; irc < this->LM->ParaV->nloc; irc++) + { + this->LM->Hloc2[irc] += h_lambda[irc]; + } + //std::cout << "OperatorScLambda contributeHk" << std::endl; + ModuleBase::timer::tick("OperatorScLambda", "contributeHk"); } // contribute to Hk diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/sc_lambda_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/sc_lambda_lcao.h index e19ac21eb5..5abaa80d61 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/sc_lambda_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/sc_lambda_lcao.h @@ -25,8 +25,9 @@ class OperatorScLambda> : public OperatorLCAO OperatorScLambda>(LCAO_Matrix* LM_in, const std::vector>& kvec_d_in, hamilt::HContainer* hR_in, - std::vector* hK_in) - : OperatorLCAO(LM_in, kvec_d_in, hR_in, hK_in) + std::vector* hK_in, + const std::vector& isk_in) + : isk(isk_in), OperatorLCAO(LM_in, kvec_d_in, hR_in, hK_in) { this->cal_type = lcao_sc_lambda; } @@ -34,8 +35,11 @@ class OperatorScLambda> : public OperatorLCAO virtual void contributeHR() override; virtual void contributeHk(int ik) override; + private: + + const std::vector& isk; }; } // namespace hamilt -#endif // SC_LAMBDA_LCAO_H \ No newline at end of file +#endif // SC_LAMBDA_LCAO_H diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_sc_lambda_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_sc_lambda_lcao.cpp index d35c718838..ec8b978978 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_sc_lambda_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_sc_lambda_lcao.cpp @@ -67,10 +67,13 @@ class ScLambdaLCAOTest : public ::testing::Test { protected: std::vector> kvec_d; + std::vector isk; void SetUp() { kvec_d.push_back(ModuleBase::Vector3(0.0, 0.0, 0.0)); kvec_d.push_back(ModuleBase::Vector3(0.5, 0.5, 0.5)); + isk.push_back(0); + isk.push_back(1); } }; @@ -107,6 +110,7 @@ TEST_F(ScLambdaLCAOTest, ContributeHk) }; sc.set_atomCounts(atomCounts); sc.set_orbitalCounts(orbitalCounts); + sc.set_nspin(4); sc.set_npol(2); ModuleBase::Vector3* sc_lambda = new ModuleBase::Vector3[1]; sc_lambda[0][0] = 1.0; @@ -121,13 +125,14 @@ TEST_F(ScLambdaLCAOTest, ContributeHk) = hamilt::OperatorScLambda, std::complex>>(&LM, this->kvec_d, nullptr, - nullptr); + nullptr, + isk); sc_lambda_op.contributeHk(0); std::vector> columnMajor_h_lambda = { - std::complex{-1.0, 0.0 }, - std::complex{-1.0, 1.0 }, + std::complex{-1.0, 0.0}, + std::complex{-1.0, 1.0}, std::complex{-1.0, -1.0}, - std::complex{1.0, 0.0 } + std::complex{1.0, 0.0} }; EXPECT_DOUBLE_EQ(LM.Hloc2[0].real(), columnMajor_h_lambda[0].real()); EXPECT_DOUBLE_EQ(LM.Hloc2[0].imag(), columnMajor_h_lambda[0].imag()); @@ -139,22 +144,78 @@ TEST_F(ScLambdaLCAOTest, ContributeHk) EXPECT_DOUBLE_EQ(LM.Hloc2[3].imag(), columnMajor_h_lambda[3].imag()); } +TEST_F(ScLambdaLCAOTest, ContributeHkS2) +{ + // set paraV + Parallel_Orbitals paraV; + std::ofstream ofs("test.log"); + int nrow = 1; + int ncol = 1; + paraV.set_global2local(nrow, ncol, false, ofs); + EXPECT_EQ(paraV.nloc, 1); + // set LM + LCAO_Matrix LM; + LM.ParaV = ¶V; + EXPECT_EQ(LM.ParaV->nloc, 1); + LM.Sloc2 = { + std::complex{1.0, 0.0} + }; + LM.Hloc2.resize(LM.ParaV->nloc, 0.0); + // set sc + SpinConstrain, psi::DEVICE_CPU>& sc + = SpinConstrain, psi::DEVICE_CPU>::getScInstance(); + sc.set_ParaV(¶V); + EXPECT_EQ(sc.ParaV->nloc, 1); + std::map atomCounts = { + {0, 1} + }; + std::map orbitalCounts = { + {0, 1} + }; + sc.set_atomCounts(atomCounts); + sc.set_orbitalCounts(orbitalCounts); + sc.set_nspin(2); + sc.set_npol(1); + ModuleBase::Vector3* sc_lambda = new ModuleBase::Vector3[1]; + sc_lambda[0][0] = 0.0; + sc_lambda[0][1] = 0.0; + sc_lambda[0][2] = 1.0; + sc.set_sc_lambda(sc_lambda, 1); + // set KS_SOLVER, which determines IS_COLUMN_MAJOR_KS_SOLVER() + GlobalV::KS_SOLVER = "genelpa"; + EXPECT_TRUE(ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER()); + // set sc_lambda_op + auto sc_lambda_op + = hamilt::OperatorScLambda, double>>(&LM, + this->kvec_d, + nullptr, + nullptr, + isk); + sc_lambda_op.contributeHk(0); + std::vector> columnMajor_h_lambda = { + std::complex{-1.0, 0.0} + }; + EXPECT_DOUBLE_EQ(LM.Hloc2[0].real(), columnMajor_h_lambda[0].real()); + EXPECT_DOUBLE_EQ(LM.Hloc2[0].imag(), columnMajor_h_lambda[0].imag()); +} + TEST_F(ScLambdaLCAOTest, TemplateHelpers) { auto sc_lambda_op = hamilt::OperatorScLambda, std::complex>>(nullptr, this->kvec_d, nullptr, - nullptr); + nullptr, + isk); auto sc_lambda_op1 = hamilt::OperatorScLambda, double>>(nullptr, this->kvec_d, nullptr, - nullptr); + nullptr, + isk); auto sc_lambda_op2 - = hamilt::OperatorScLambda>(nullptr, this->kvec_d, nullptr, nullptr); + = hamilt::OperatorScLambda>(nullptr, this->kvec_d, nullptr, nullptr, isk); EXPECT_NO_THROW(sc_lambda_op.contributeHR()); EXPECT_NO_THROW(sc_lambda_op1.contributeHR()); - EXPECT_NO_THROW(sc_lambda_op1.contributeHk(0)); EXPECT_NO_THROW(sc_lambda_op2.contributeHR()); EXPECT_NO_THROW(sc_lambda_op2.contributeHk(0)); } \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/basic_funcs.cpp b/source/module_hamilt_lcao/module_deltaspin/basic_funcs.cpp index 8ea846404b..6e5fc03a36 100644 --- a/source/module_hamilt_lcao/module_deltaspin/basic_funcs.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/basic_funcs.cpp @@ -133,11 +133,20 @@ void where_fill_scalar_else_2d(const std::vector>& arra } } -void print_2d(std::string info, const std::vector> &array, std::ostream& ofs) +void print_2d(std::string info, const std::vector> &array, int nspin, std::ostream& ofs) { ofs << info << std::endl; + int iat = 0; for (const auto &row : array) { - ofs << std::setprecision(16) << row.x << " " << row.y << " " << row.z << std::endl; + iat += 1; + if (nspin == 2) + { + ofs << "ATOM " << std::left << std::setw(4) << iat << std::setprecision(10) << row.z << std::endl; + } + else if (nspin == 4) + { + ofs << "ATOM " << std::left << std::setw(4) << iat << std::setprecision(10) << row.x << " " << row.y << " " << row.z << std::endl; + } } } \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/basic_funcs.h b/source/module_hamilt_lcao/module_deltaspin/basic_funcs.h index ecde4a87a9..af532d026a 100644 --- a/source/module_hamilt_lcao/module_deltaspin/basic_funcs.h +++ b/source/module_hamilt_lcao/module_deltaspin/basic_funcs.h @@ -64,6 +64,6 @@ void where_fill_scalar_else_2d(const std::vector>& arra const std::vector>& rest, std::vector>& result); -void print_2d(std::string info, const std::vector> &array, std::ostream& ofs = std::cout); +void print_2d(std::string info, const std::vector> &array, int nspin, std::ostream& ofs = std::cout); #endif // BASIC_FUNCS_H \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_h_lambda.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_h_lambda.cpp index c213b02d7d..3b2259679e 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_h_lambda.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_h_lambda.cpp @@ -7,7 +7,7 @@ template <> void SpinConstrain, psi::DEVICE_CPU>::cal_h_lambda( std::complex* h_lambda, - const std::vector>& Sloc2, bool column_major) + const std::vector>& Sloc2, bool column_major, int isk) { ModuleBase::TITLE("SpinConstrain","cal_h_lambda"); ModuleBase::timer::tick("SpinConstrain", "cal_h_lambda"); @@ -42,41 +42,59 @@ void SpinConstrain, psi::DEVICE_CPU>::cal_h_lambda( if (column_major) { icc = mu + nu * pv->nrow; - if (iwt1 % 2 == 0) + if (this->nspin_ == 2) { - h_lambda[icc] = (iwt2 % 2 == 0) - ? -Sloc2[icc] * this->lambda_[iat2][2] - : -Sloc2[icc + 1] - * (this->lambda_[iat2][0] - + this->lambda_[iat2][1] * std::complex(0, 1)); + h_lambda[icc] = (isk == 0) + ? -Sloc2[icc] * this->lambda_[iat2][2] + : -Sloc2[icc] * (-this->lambda_[iat2][2]); } - else + else if (this->nspin_ == 4) { - h_lambda[icc] - = (iwt2 % 2 == 0) - ? -Sloc2[icc - 1] - * (this->lambda_[iat2][0] - this->lambda_[iat2][1] * std::complex(0, 1)) - : -Sloc2[icc] * (-this->lambda_[iat2][2]); + if (iwt1 % 2 == 0) + { + h_lambda[icc] = (iwt2 % 2 == 0) + ? -Sloc2[icc] * this->lambda_[iat2][2] + : -Sloc2[icc + 1] + * (this->lambda_[iat2][0] + + this->lambda_[iat2][1] * std::complex(0, 1)); + } + else + { + h_lambda[icc] + = (iwt2 % 2 == 0) + ? -Sloc2[icc - 1] + * (this->lambda_[iat2][0] - this->lambda_[iat2][1] * std::complex(0, 1)) + : -Sloc2[icc] * (-this->lambda_[iat2][2]); + } } } else { icc = mu * pv->ncol + nu; - if (iwt1 % 2 == 0) + if (this->nspin_ == 2) { - h_lambda[icc] = (iwt2 % 2 == 0) - ? -Sloc2[icc] * this->lambda_[iat1][2] - : -Sloc2[icc - 1] - * (this->lambda_[iat1][0] - + this->lambda_[iat1][1] * std::complex(0, 1)); + h_lambda[icc] = (isk == 0) + ? -Sloc2[icc] * this->lambda_[iat1][2] + : -Sloc2[icc] * (-this->lambda_[iat1][2]); } - else + else if (this->nspin_ == 4) { - h_lambda[icc] - = (iwt2 % 2 == 0) - ? -Sloc2[icc + 1] - * (this->lambda_[iat1][0] - this->lambda_[iat1][1] * std::complex(0, 1)) - : -Sloc2[icc] * (-this->lambda_[iat1][2]); + if (iwt1 % 2 == 0) + { + h_lambda[icc] = (iwt2 % 2 == 0) + ? -Sloc2[icc] * this->lambda_[iat1][2] + : -Sloc2[icc - 1] + * (this->lambda_[iat1][0] + + this->lambda_[iat1][1] * std::complex(0, 1)); + } + else + { + h_lambda[icc] + = (iwt2 % 2 == 0) + ? -Sloc2[icc + 1] + * (this->lambda_[iat1][0] - this->lambda_[iat1][1] * std::complex(0, 1)) + : -Sloc2[icc] * (-this->lambda_[iat1][2]); + } } } } diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp index 2d70578c7f..3d85150b22 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp @@ -15,12 +15,18 @@ ModuleBase::matrix SpinConstrain, psi::DEVICE_CPU>::cal_MW_ { ModuleBase::TITLE("module_deltaspin", "cal_MW_k"); int nw = this->get_nw(); - const int nlocal = nw / 2; + const int nlocal = (this->nspin_ == 4) ? nw / 2 : nw; ModuleBase::matrix MecMulP(this->nspin_, nlocal, true), orbMulP(this->nspin_, nlocal, true); for(size_t ik = 0; ik != this->kv_.nks; ++ik) { - dynamic_cast, std::complex>*>(this->p_hamilt) - ->updateSk(ik, LM, 1); + if (this->nspin_ == 4) + { + dynamic_cast, std::complex>*>(this->p_hamilt)->updateSk(ik, LM, 1); + } + else + { + dynamic_cast, double>*>(this->p_hamilt)->updateSk(ik, LM, 1); + } ModuleBase::ComplexMatrix mud(this->ParaV->ncol, this->ParaV->nrow, true); #ifdef __MPI const char T_char = 'T'; @@ -46,7 +52,7 @@ ModuleBase::matrix SpinConstrain, psi::DEVICE_CPU>::cal_MW_ &one_int, &one_int, this->ParaV->desc); - this->collect_MW(MecMulP, mud, nw); + this->collect_MW(MecMulP, mud, nw, this->kv_.isk[ik]); #endif } #ifdef __MPI diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw_helper.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw_helper.cpp index bc7620f7ab..0c0595a9ce 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw_helper.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw_helper.cpp @@ -28,7 +28,6 @@ std::vector>> SpinConstrain } } } - return AorbMulP; } @@ -41,7 +40,7 @@ void SpinConstrain, psi::DEVICE_CPU>::calculate_MW( this->zero_Mi(); - const int nlocal = nw / 2; + const int nlocal = (this->nspin_ == 4) ? nw / 2 : nw; for (const auto& sc_elem: this->get_atomCounts()) { int it = sc_elem.first; @@ -50,6 +49,7 @@ void SpinConstrain, psi::DEVICE_CPU>::calculate_MW( { int num = 0; int iat = this->get_iat(it, ia); + double atom_mag = 0.0; std::vector total_charge_soc(this->nspin_, 0.0); for (const auto& lnchi: this->get_lnchiCounts().at(it)) { @@ -61,25 +61,41 @@ void SpinConstrain, psi::DEVICE_CPU>::calculate_MW( std::vector sum_m(this->nspin_, 0.0); for (int M = 0; M < (2 * L + 1); ++M) { - for (int j = 0; j < 4; j++) + for (int j = 0; j < this->nspin_; j++) { sum_m[j] += AorbMulP[j][iat][num]; } num++; } - for (int j = 0; j < 4; j++) + for (int j = 0; j < this->nspin_; j++) { sum_l[j] += sum_m[j]; } } - for (int j = 0; j < 4; j++) + if (this->nspin_ == 2) { - total_charge_soc[j] += sum_l[j]; + atom_mag += sum_l[0] - sum_l[1]; } + else if (this->nspin_ == 4) + { + for (int j = 0; j < this->nspin_; j++) + { + total_charge_soc[j] += sum_l[j]; + } + } + } + if (this->nspin_ == 2) + { + this->Mi_[iat].x = 0.0; + this->Mi_[iat].y = 0.0; + this->Mi_[iat].z = atom_mag; + } + else if (this->nspin_ == 4) + { + this->Mi_[iat].x = total_charge_soc[1]; + this->Mi_[iat].y = total_charge_soc[2]; + this->Mi_[iat].z = total_charge_soc[3]; } - this->Mi_[iat].x = total_charge_soc[1]; - this->Mi_[iat].y = total_charge_soc[2]; - this->Mi_[iat].z = total_charge_soc[3]; if (std::abs(this->Mi_[iat].x) < 1e-12) this->Mi_[iat].x = 0.0; if (std::abs(this->Mi_[iat].y) < 1e-12) @@ -93,44 +109,60 @@ void SpinConstrain, psi::DEVICE_CPU>::calculate_MW( template <> void SpinConstrain, psi::DEVICE_CPU>::collect_MW(ModuleBase::matrix& MecMulP, const ModuleBase::ComplexMatrix& mud, - int nw) + int nw, + int isk) { - for (size_t i = 0; i < nw; ++i) + if (this->nspin_ == 2) { - const int index = i % 2; - if (!index) + for (size_t i=0; i < nw; ++i) { - const int j = i / 2; - const int k1 = 2 * j; - const int k2 = 2 * j + 1; - if (this->ParaV->in_this_processor(k1, k1)) + if (this->ParaV->in_this_processor(i, i)) { - const int ir = this->ParaV->global2local_row(k1); - const int ic = this->ParaV->global2local_col(k1); - MecMulP(0, j) += mud(ic, ir).real(); - MecMulP(3, j) += mud(ic, ir).real(); + const int ir = this->ParaV->global2local_row(i); + const int ic = this->ParaV->global2local_col(i); + MecMulP(isk, i) += mud(ic, ir).real(); } - if (this->ParaV->in_this_processor(k1, k2)) - { - const int ir = this->ParaV->global2local_row(k1); - const int ic = this->ParaV->global2local_col(k2); - // note that mud is column major - MecMulP(1, j) += mud(ic, ir).real(); - MecMulP(2, j) += mud(ic, ir).imag(); - } - if (this->ParaV->in_this_processor(k2, k1)) - { - const int ir = this->ParaV->global2local_row(k2); - const int ic = this->ParaV->global2local_col(k1); - MecMulP(1, j) += mud(ic, ir).real(); - MecMulP(2, j) -= mud(ic, ir).imag(); - } - if (this->ParaV->in_this_processor(k2, k2)) + } + } + else if (this->nspin_ == 4) + { + for (size_t i = 0; i < nw; ++i) + { + const int index = i % 2; + if (!index) { - const int ir = this->ParaV->global2local_row(k2); - const int ic = this->ParaV->global2local_col(k2); - MecMulP(0, j) += mud(ic, ir).real(); - MecMulP(3, j) -= mud(ic, ir).real(); + const int j = i / 2; + const int k1 = 2 * j; + const int k2 = 2 * j + 1; + if (this->ParaV->in_this_processor(k1, k1)) + { + const int ir = this->ParaV->global2local_row(k1); + const int ic = this->ParaV->global2local_col(k1); + MecMulP(0, j) += mud(ic, ir).real(); + MecMulP(3, j) += mud(ic, ir).real(); + } + if (this->ParaV->in_this_processor(k1, k2)) + { + const int ir = this->ParaV->global2local_row(k1); + const int ic = this->ParaV->global2local_col(k2); + // note that mud is column major + MecMulP(1, j) += mud(ic, ir).real(); + MecMulP(2, j) += mud(ic, ir).imag(); + } + if (this->ParaV->in_this_processor(k2, k1)) + { + const int ir = this->ParaV->global2local_row(k2); + const int ic = this->ParaV->global2local_col(k1); + MecMulP(1, j) += mud(ic, ir).real(); + MecMulP(2, j) -= mud(ic, ir).imag(); + } + if (this->ParaV->in_this_processor(k2, k2)) + { + const int ir = this->ParaV->global2local_row(k2); + const int ic = this->ParaV->global2local_col(k2); + MecMulP(0, j) += mud(ic, ir).real(); + MecMulP(3, j) -= mud(ic, ir).real(); + } } } } diff --git a/source/module_hamilt_lcao/module_deltaspin/init_sc.cpp b/source/module_hamilt_lcao/module_deltaspin/init_sc.cpp index ce5b42f0f6..410454c09c 100644 --- a/source/module_hamilt_lcao/module_deltaspin/init_sc.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/init_sc.cpp @@ -25,10 +25,11 @@ void SpinConstrain::init_sc(double sc_thr_in, this->set_atomCounts(ucell.get_atomCounts()); this->set_orbitalCounts(ucell.get_orbitalCounts()); this->set_lnchiCounts(ucell.get_lnchiCounts()); + this->set_nspin(nspin_in); this->bcast_ScData(sc_file, this->get_nat(), this->get_ntype()); this->set_npol(NPOL); this->set_ParaV(ParaV_in); - this->set_solver_parameters(nspin_in, kv_in, phsol_in, p_hamilt_in, psi_in, pelec_in, KS_SOLVER_in, LM_in); + this->set_solver_parameters(kv_in, phsol_in, p_hamilt_in, psi_in, pelec_in, KS_SOLVER_in, LM_in); } template class SpinConstrain, psi::DEVICE_CPU>; diff --git a/source/module_hamilt_lcao/module_deltaspin/lambda_loop.cpp b/source/module_hamilt_lcao/module_deltaspin/lambda_loop.cpp index a40d07a2c6..f41389f81a 100644 --- a/source/module_hamilt_lcao/module_deltaspin/lambda_loop.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/lambda_loop.cpp @@ -42,9 +42,9 @@ void SpinConstrain, psi::DEVICE_CPU>::run_lambda_loop(int o { spin = this->Mi_; where_fill_scalar_else_2d(this->constrain_, 0, zero, this->lambda_, initial_lambda); - print_2d("initial lambda: ", initial_lambda); - print_2d("initial spin: ", spin); - print_2d("target spin: ", this->target_mag_); + print_2d("initial lambda: ", initial_lambda, this->nspin_); + print_2d("initial spin: ", spin, this->nspin_); + print_2d("target spin: ", this->target_mag_, this->nspin_); } else { diff --git a/source/module_hamilt_lcao/module_deltaspin/lambda_loop_helper.cpp b/source/module_hamilt_lcao/module_deltaspin/lambda_loop_helper.cpp index d06a15a3d4..6c66491d10 100644 --- a/source/module_hamilt_lcao/module_deltaspin/lambda_loop_helper.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/lambda_loop_helper.cpp @@ -4,7 +4,7 @@ template <> void SpinConstrain, psi::DEVICE_CPU>::print_termination() { - print_2d("after-optimization spin: (print in the inner loop): ", this->Mi_); + print_2d("after-optimization spin: (print in the inner loop): ", this->Mi_, this->nspin_); std::cout << "Inner optimization for lambda ends." << std::endl; std::cout << "===============================================================================" << std::endl; } @@ -13,7 +13,7 @@ template <> bool SpinConstrain, psi::DEVICE_CPU>::check_rms_stop(int outer_step, int i_step, double rms_error) { std::cout << "Step (Outer -- Inner) = " << outer_step << " -- " << std::left << std::setw(5) << i_step + 1 - << " RMS =" << rms_error << std::endl; + << " RMS = " << rms_error << std::endl; if (rms_error < this->sc_thr_ || i_step == this->nsc_ - 1) { if (rms_error < this->sc_thr_) @@ -150,7 +150,7 @@ bool SpinConstrain, psi::DEVICE_CPU>::check_gradient_decay( } if (print) { - print_2d("diagonal gradient: ", spin_nu_gradient_diag); + print_2d("diagonal gradient: ", spin_nu_gradient_diag, this->nspin_); std::cout << "maximum gradient appears at: " << std::endl; for (int it = 0; it < ntype; it++) { diff --git a/source/module_hamilt_lcao/module_deltaspin/sc_parse_json.cpp b/source/module_hamilt_lcao/module_deltaspin/sc_parse_json.cpp index 1263a6472e..65416e7020 100644 --- a/source/module_hamilt_lcao/module_deltaspin/sc_parse_json.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/sc_parse_json.cpp @@ -32,14 +32,14 @@ void SpinConstrain::Set_ScData_From_Json(const std::string& file std::regex itype_regex("\"itype\": (\\d+)"); std::regex element_regex("\"element\": \"([A-Za-z]+)\""); - std::regex ScDecayGrad_regex("\"ScDecayGrad\": (\\d+(?:\\.\\d+)?)"); + std::regex ScDecayGrad_regex("\"ScDecayGrad\": [+]?(\\d+(?:\\.\\d+)?)"); std::regex index_regex("\"index\": (\\d+)"); - std::regex lambda_regex("\"lambda\": \\[(.+?)\\]"); - std::regex target_mag_regex("\"target_mag\": \\[(.+?)\\]"); - std::regex target_mag_val_regex("\"target_mag_val\": ([0-9.]+)"); - std::regex target_mag_angle1_regex("\"target_mag_angle1\": ([0-9.]+)"); - std::regex target_mag_angle2_regex("\"target_mag_angle2\": ([0-9.]+)"); - std::regex constrain_regex("\"constrain\": \\[(.+?)\\]"); + std::regex lambda_regex("\"lambda\"\\s*:\\s*(?:\\[\\s*([+-]?\\d+(?:\\.\\d+)?)\\s*,\\s*([+-]?\\d+(?:\\.\\d+)?)\\s*,\\s*([+-]?\\d+(?:\\.\\d+)?)\\s*\\]|([+-]?\\d+(?:\\.\\d+)?))"); + std::regex target_mag_regex("\"target_mag\"\\s*:\\s*(?:\\[\\s*([+-]?\\d+(?:\\.\\d+)?)\\s*,\\s*([+-]?\\d+(?:\\.\\d+)?)\\s*,\\s*([+-]?\\d+(?:\\.\\d+)?)\\s*\\]|([+-]?\\d+(?:\\.\\d+)?))"); + std::regex target_mag_val_regex("\"target_mag_val\": ([+-]?\\d+(?:\\.\\d+)?)"); + std::regex target_mag_angle1_regex("\"target_mag_angle1\": ([+-]?\\d+(?:\\.\\d+)?)"); + std::regex target_mag_angle2_regex("\"target_mag_angle2\": ([+-]?\\d+(?:\\.\\d+)?)"); + std::regex constrain_regex("\"constrain\"\\s*:\\s*(?:\\[\\s*(\\d+)\\s*,\\s*(\\d+)\\s*,\\s*(\\d+)\\s*\\]|(\\d+))"); while (getline(file, line)) { std::smatch match; @@ -57,26 +57,34 @@ void SpinConstrain::Set_ScData_From_Json(const std::string& file getline(file, line); // Read the following line if (std::regex_search(line, match, lambda_regex)) { - std::stringstream ss(match[1]); - double value; - while (ss >> value) { - element_data.lambda.push_back(value); - if (ss.peek() == ',') { - ss.ignore(); - } + if(match[1].matched) + { + element_data.lambda.push_back(std::stod(match[1].str())); + element_data.lambda.push_back(std::stod(match[2].str())); + element_data.lambda.push_back(std::stod(match[3].str())); + } + else + { + element_data.lambda.push_back(0.0); + element_data.lambda.push_back(0.0); + element_data.lambda.push_back(std::stod(match[4].str())); } } getline(file, line); // Read the following line if (std::regex_search(line, match, target_mag_regex)) { - std::stringstream ss(match[1]); - double value; - while (ss >> value) { - element_data.target_mag.push_back(value); - if (ss.peek() == ',') { - ss.ignore(); - } + if(match[1].matched) + { + element_data.target_mag.push_back(std::stod(match[1].str())); + element_data.target_mag.push_back(std::stod(match[2].str())); + element_data.target_mag.push_back(std::stod(match[3].str())); + } + else + { + element_data.target_mag.push_back(0.0); + element_data.target_mag.push_back(0.0); + element_data.target_mag.push_back(std::stod(match[4].str())); } element_data.mag_type = 0; } @@ -99,13 +107,17 @@ void SpinConstrain::Set_ScData_From_Json(const std::string& file getline(file, line); // Read the following line if (std::regex_search(line, match, constrain_regex)) { - std::stringstream ss(match[1]); - int value; - while (ss >> value) { - element_data.constrain.push_back(value); - if (ss.peek() == ',') { - ss.ignore(); - } + if(match[1].matched) + { + element_data.constrain.push_back(std::stoi(match[1].str())); + element_data.constrain.push_back(std::stoi(match[2].str())); + element_data.constrain.push_back(std::stoi(match[3].str())); + } + else + { + element_data.constrain.push_back(0); + element_data.constrain.push_back(0); + element_data.constrain.push_back(std::stoi(match[4].str())); } } diff --git a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp index 921e9c316f..14423b2b83 100644 --- a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp @@ -60,9 +60,9 @@ int SpinConstrain::get_npol() template void SpinConstrain::set_nspin(int nspin_in) { - if (nspin_in != 4) + if (nspin_in != 4 && nspin_in != 2) { - ModuleBase::WARNING_QUIT("SpinConstrain::set_nspin","nspin must be 4 now"); + ModuleBase::WARNING_QUIT("SpinConstrain::set_nspin","nspin must be 2 or 4"); } this->nspin_ = nspin_in; } @@ -275,6 +275,21 @@ void SpinConstrain::set_constrain() this->check_atomCounts(); int nat = this->get_nat(); this->constrain_.resize(nat); + for (int iat = 0; iat < nat; iat++) + { + if (this->nspin_ == 2) + { + this->constrain_[iat].x = 0; + this->constrain_[iat].y = 0; + this->constrain_[iat].z = 1; + } + else if (this->nspin_ == 4) + { + this->constrain_[iat].x = 1; + this->constrain_[iat].y = 1; + this->constrain_[iat].z = 1; + } + } for (auto& itype_data : this->ScData) { int itype = itype_data.first; for (auto& element_data : itype_data.second) { @@ -495,8 +510,7 @@ bool SpinConstrain::get_decay_grad_switch() } template -void SpinConstrain::set_solver_parameters(int nspin_in, - K_Vectors kv_in, +void SpinConstrain::set_solver_parameters(K_Vectors kv_in, hsolver::HSolver* phsol_in, hamilt::Hamilt* p_hamilt_in, psi::Psi* psi_in, @@ -504,8 +518,6 @@ void SpinConstrain::set_solver_parameters(int nspin_in, std::string KS_SOLVER_in, LCAO_Matrix* LM_in) { - /// set nspin - this->set_nspin(nspin_in); this->kv_ = kv_in; this->phsol = phsol_in; this->p_hamilt = p_hamilt_in; @@ -537,8 +549,15 @@ void SpinConstrain::print_Mi(bool print) { for (int iat = 0; iat < nat; ++iat) { - std::cout << "Total Magnetism on atom: " << iat << " " << std::setprecision(16) << " (" << Mi_[iat].x - << ", " << Mi_[iat].y << ", " << Mi_[iat].z << ")" << std::endl; + if (this->nspin_ == 2) + { + std::cout << "Total Magnetism on atom: " << iat << " " << std::setprecision(10) << " (" << Mi_[iat].z << ")" << std::endl; + } + else if (this->nspin_ ==4) + { + std::cout << "Total Magnetism on atom: " << iat << " " << std::setprecision(10) << " (" << Mi_[iat].x + << ", " << Mi_[iat].y << ", " << Mi_[iat].z << ")" << std::endl; + } } } } diff --git a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h index 540507ee41..17b28da4bc 100644 --- a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h +++ b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h @@ -44,7 +44,7 @@ class SpinConstrain elecstate::ElecState* pelec_in); /// calculate h_lambda operator for spin-constrained DFT - void cal_h_lambda(std::complex* h_lambda, const std::vector>& Sloc2, bool column_major); + void cal_h_lambda(std::complex* h_lambda, const std::vector>& Sloc2, bool column_major, int isk); void cal_MW(const int& step, LCAO_Matrix* LM, bool print = false); @@ -88,7 +88,7 @@ class SpinConstrain void print_Mi(bool print = false); /// collect_mw from matrix multiplication result - void collect_MW(ModuleBase::matrix& MecMulP, const ModuleBase::ComplexMatrix& mud, int nw); + void collect_MW(ModuleBase::matrix& MecMulP, const ModuleBase::ComplexMatrix& mud, int nw, int isk); public: /** @@ -201,8 +201,7 @@ class SpinConstrain /// @brief set orbital parallel info void set_ParaV(Parallel_Orbitals* ParaV_in); /// @brief set parameters for solver - void set_solver_parameters(int nspin_in, - K_Vectors kv_in, + void set_solver_parameters(K_Vectors kv_in, hsolver::HSolver* phsol_in, hamilt::Hamilt* p_hamilt_in, psi::Psi* psi_in, diff --git a/source/module_hamilt_lcao/module_deltaspin/template_helpers.cpp b/source/module_hamilt_lcao/module_deltaspin/template_helpers.cpp index 6c850c4f63..76b3124dbd 100644 --- a/source/module_hamilt_lcao/module_deltaspin/template_helpers.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/template_helpers.cpp @@ -3,7 +3,8 @@ template <> void SpinConstrain::cal_h_lambda(std::complex* h_lambda, const std::vector>& Sloc2, - bool column_major) + bool column_major, + int isk) { } @@ -77,7 +78,8 @@ void SpinConstrain::print_header() template <> void SpinConstrain::collect_MW(ModuleBase::matrix& MecMulP, const ModuleBase::ComplexMatrix& mud, - int nw) + int nw, + int isk) { } diff --git a/source/module_hamilt_lcao/module_deltaspin/test/basic_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/basic_test.cpp index 8777c25bc7..1ad381d7f7 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/basic_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/basic_test.cpp @@ -178,10 +178,17 @@ TEST_F(BasicFuncsTest, Prin2d) { std::string info = "initial spin"; testing::internal::CaptureStdout(); - print_2d(info, array); + print_2d(info, array, 4); output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output,testing::HasSubstr("initial spin")); - EXPECT_THAT(output,testing::HasSubstr("1 2 3")); - EXPECT_THAT(output,testing::HasSubstr("4 5 6")); - EXPECT_THAT(output,testing::HasSubstr("7 8 9")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 1 1 2 3")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 2 4 5 6")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 3 7 8 9")); + testing::internal::CaptureStdout(); + print_2d(info, array, 2); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT(output,testing::HasSubstr("initial spin")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 1 3")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 2 6")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 3 9")); } \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/test/cal_h_lambda_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/cal_h_lambda_test.cpp index 43a624cc2b..1935af9954 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/cal_h_lambda_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/cal_h_lambda_test.cpp @@ -28,6 +28,7 @@ TEST_F(SpinConstrainTest, CalHLambda) std::ofstream ofs("test.log"); int nrow = 2; int ncol = 2; + sc.set_nspin(4); paraV.set_global2local(nrow, ncol, false, ofs); sc.set_ParaV(¶V); EXPECT_EQ(sc.ParaV->nloc, 4); @@ -54,7 +55,7 @@ TEST_F(SpinConstrainTest, CalHLambda) sc_lambda[0][2] = 1.0; sc.set_sc_lambda(sc_lambda, 1); // column_major = true - sc.cal_h_lambda(&h_lambda[0], Sloc2, true); + sc.cal_h_lambda(&h_lambda[0], Sloc2, true, 0); // h_lambda = - [lambda_x * sigma_x + lambda_y * sigma_y + lambda_z * sigma_z] * Sloc2 std::vector> columnMajor_h_lambda = { std::complex{-1.0, 0.0 }, @@ -72,7 +73,7 @@ TEST_F(SpinConstrainTest, CalHLambda) EXPECT_DOUBLE_EQ(h_lambda[3].imag(), columnMajor_h_lambda[3].imag()); // column_major = false delete[] sc_lambda; - sc.cal_h_lambda(&h_lambda[0], Sloc2, false); + sc.cal_h_lambda(&h_lambda[0], Sloc2, false, 0); std::vector> rowMajor_h_lambda = { std::complex{-1.0, 0.0 }, std::complex{-1.0, -1.0}, @@ -88,4 +89,67 @@ TEST_F(SpinConstrainTest, CalHLambda) EXPECT_DOUBLE_EQ(h_lambda[3].real(), rowMajor_h_lambda[3].real()); EXPECT_DOUBLE_EQ(h_lambda[3].imag(), rowMajor_h_lambda[3].imag()); remove("test.log"); +} + +TEST_F(SpinConstrainTest, CalHLambdaS2) +{ + Parallel_Orbitals paraV; + std::ofstream ofs("test.log"); + int nrow = 1; + int ncol = 1; + sc.set_nspin(2); + paraV.set_global2local(nrow, ncol, false, ofs); + sc.set_ParaV(¶V); + EXPECT_EQ(sc.ParaV->nloc, 1); + std::map atomCounts = { + {0, 1} + }; + std::map orbitalCounts = { + {0, 1} + }; + sc.set_atomCounts(atomCounts); + sc.set_orbitalCounts(orbitalCounts); + sc.set_npol(1); + std::vector> h_lambda(sc.ParaV->nloc); + std::fill(h_lambda.begin(), h_lambda.end(), std::complex(0, 0)); + std::vector> Sloc2 = { + std::complex{1.0, 0.0} + }; + ModuleBase::Vector3* sc_lambda = new ModuleBase::Vector3[1]; + sc_lambda[0][0] = 0.0; + sc_lambda[0][1] = 0.0; + sc_lambda[0][2] = 2.0; + sc.set_sc_lambda(sc_lambda, 1); + // column_major = true + sc.cal_h_lambda(&h_lambda[0], Sloc2, true, 0); + // h_lambda = -Sloc2[icc] * this->lambda_[iat2][2] + std::vector> columnMajor_h_lambda = { + std::complex{-2.0, 0.0 }, + }; + EXPECT_DOUBLE_EQ(h_lambda[0].real(), columnMajor_h_lambda[0].real()); + EXPECT_DOUBLE_EQ(h_lambda[0].imag(), columnMajor_h_lambda[0].imag()); + sc.cal_h_lambda(&h_lambda[0], Sloc2, true, 1); + // h_lambda = -Sloc2[icc] * (-this->lambda_[iat2][2]) + std::vector> columnMajor_h_lambda1 = { + std::complex{2.0, 0.0 }, + }; + EXPECT_DOUBLE_EQ(h_lambda[0].real(), columnMajor_h_lambda1[0].real()); + EXPECT_DOUBLE_EQ(h_lambda[0].imag(), columnMajor_h_lambda1[0].imag()); + // column_major = false + delete[] sc_lambda; + // h_lambda = -Sloc2[icc] * this->lambda_[iat2][2] + sc.cal_h_lambda(&h_lambda[0], Sloc2, false, 0); + std::vector> rowMajor_h_lambda = { + std::complex{-2.0, 0.0 }, + }; + EXPECT_DOUBLE_EQ(h_lambda[0].real(), rowMajor_h_lambda[0].real()); + EXPECT_DOUBLE_EQ(h_lambda[0].imag(), rowMajor_h_lambda[0].imag()); + // h_lambda = -Sloc2[icc] * (-this->lambda_[iat2][2]) + sc.cal_h_lambda(&h_lambda[0], Sloc2, false, 1); + std::vector> rowMajor_h_lambda1 = { + std::complex{2.0, 0.0 }, + }; + EXPECT_DOUBLE_EQ(h_lambda[0].real(), rowMajor_h_lambda1[0].real()); + EXPECT_DOUBLE_EQ(h_lambda[0].imag(), rowMajor_h_lambda1[0].imag()); + remove("test.log"); } \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/test/cal_mw_helper_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/cal_mw_helper_test.cpp index 3fa171eafe..4362a087bc 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/cal_mw_helper_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/cal_mw_helper_test.cpp @@ -89,7 +89,7 @@ TEST_F(SpinConstrainTest, CollectMW) mud(1, 0) = std::complex(4.0, -3.0); mud(1, 1) = std::complex(5.0, 0.0); // call the function - sc.collect_MW(MecMulP, mud, nw); + sc.collect_MW(MecMulP, mud, nw, 0); // Check the expected results ModuleBase::matrix expected_MecMulP(4, 1); expected_MecMulP(0, 0) = 7.0; @@ -105,4 +105,75 @@ TEST_F(SpinConstrainTest, CollectMW) } } remove("test.log"); +} + +TEST_F(SpinConstrainTest, CalculateMWS2) +{ + std::map atomCounts = { + {0, 1} + }; + std::map orbitalCounts = { + {0, 1} + }; + std::map> lnchiCounts = { + {0, {{0, 1}}} + }; + sc.set_atomCounts(atomCounts); + sc.set_orbitalCounts(orbitalCounts); + sc.set_lnchiCounts(lnchiCounts); + sc.set_nspin(2); + sc.set_npol(1); + ModuleBase::matrix orbMulP; + int nlocal = sc.get_nw(); + orbMulP.create(sc.get_nspin(), nlocal, true); + EXPECT_EQ(orbMulP.nc, 1); + EXPECT_EQ(orbMulP.nr, 2); + orbMulP(0, 0) = 1.0; + orbMulP(1, 0) = 2.0; + std::vector>> AorbMulP = sc.convert(orbMulP); + EXPECT_EQ(AorbMulP.size(), 2); + EXPECT_EQ(AorbMulP[0].size(), 1); + EXPECT_EQ(AorbMulP[0][0].size(), 1); + EXPECT_EQ(AorbMulP[0][0][0], 1.0); + EXPECT_EQ(AorbMulP[1][0][0], 2.0); + // calculate_MW + sc.calculate_MW(AorbMulP); + testing::internal::CaptureStdout(); + sc.print_Mi(true); + std::string output = testing::internal::GetCapturedStdout(); + EXPECT_THAT(output, testing::HasSubstr("Total Magnetism on atom: 0 (-1)")); +} + +TEST_F(SpinConstrainTest, CollectMWS2) +{ + // set paraV + Parallel_Orbitals paraV; + int nrow = 1; + int ncol = 1; + std::ofstream ofs("test.log"); + paraV.set_global2local(nrow, ncol, false, ofs); + sc.set_ParaV(¶V); + // Prepare the input data + int nw = sc.get_nw(); + EXPECT_EQ(nw, 1); + int nlocal = sc.get_nw(); + ModuleBase::matrix MecMulP(sc.get_nspin(), nlocal, true); + ModuleBase::ComplexMatrix mud(sc.ParaV->ncol, sc.ParaV->nrow, true); + mud(0, 0) = std::complex(2.0, 0.0); + // call the function + sc.collect_MW(MecMulP, mud, nw, 0); + sc.collect_MW(MecMulP, mud, nw, 1); + // Check the expected results + ModuleBase::matrix expected_MecMulP(2, 1); + expected_MecMulP(0, 0) = 2.0; + expected_MecMulP(1, 0) = 2.0; + // Compare the matrices + for (size_t i = 0; i < expected_MecMulP.nr; ++i) + { + for (size_t j = 0; j < expected_MecMulP.nc; ++j) + { + EXPECT_DOUBLE_EQ(MecMulP(i, j), expected_MecMulP(i, j)); + } + } + remove("test.log"); } \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp index d51feb4563..9f04c0a0d0 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp @@ -56,9 +56,9 @@ TEST_F(SpinConstrainTest, CheckRmsStop) EXPECT_TRUE(sc.check_rms_stop(0, 12, 1e-7)); EXPECT_TRUE(sc.check_rms_stop(0, 99, 1e-5)); std::string output = testing::internal::GetCapturedStdout(); - EXPECT_THAT(output, testing::HasSubstr("Step (Outer -- Inner) = 0 -- 1 RMS =1e-05")); - EXPECT_THAT(output, testing::HasSubstr("Step (Outer -- Inner) = 0 -- 12 RMS =1e-05")); - EXPECT_THAT(output, testing::HasSubstr("Step (Outer -- Inner) = 0 -- 13 RMS =1e-07")); + EXPECT_THAT(output, testing::HasSubstr("Step (Outer -- Inner) = 0 -- 1 RMS = 1e-05")); + EXPECT_THAT(output, testing::HasSubstr("Step (Outer -- Inner) = 0 -- 12 RMS = 1e-05")); + EXPECT_THAT(output, testing::HasSubstr("Step (Outer -- Inner) = 0 -- 13 RMS = 1e-07")); EXPECT_THAT(output, testing::HasSubstr("Meet convergence criterion ( < 1e-06 ), exit.")); EXPECT_THAT(output, testing::HasSubstr("Reach maximum number of steps ( 100 ), exit.")); } diff --git a/source/module_hamilt_lcao/module_deltaspin/test/parse_json_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/parse_json_test.cpp index b98248af5a..6e5719bd0e 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/parse_json_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/parse_json_test.cpp @@ -88,10 +88,36 @@ TYPED_TEST(SpinConstrainTest, ScDataFormat2) EXPECT_DOUBLE_EQ(this->sc.get_decay_grad(1), 0.9); } +TYPED_TEST(SpinConstrainTest, ScDataFormat3) +{ + this->sc.Set_ScData_From_Json("./support/sc_f3.json"); + EXPECT_EQ(this->sc.get_ScData().size(), 1); + for (const auto& sc_elem: this->sc.get_ScData()) + { + const int& it = sc_elem.first; + const std::vector& sc_atoms = sc_elem.second; + EXPECT_EQ(sc_atoms.size(), 2); + EXPECT_EQ(it, 1); + for (const ScAtomData& sc_data : sc_atoms) { + if (it == 1 & sc_data.index == 4) + { + EXPECT_DOUBLE_EQ(sc_data.lambda[0],0.0); + EXPECT_DOUBLE_EQ(sc_data.lambda[1],0.0); + EXPECT_DOUBLE_EQ(sc_data.lambda[2],0.2); + EXPECT_DOUBLE_EQ(sc_data.target_mag[0],0.0); + EXPECT_DOUBLE_EQ(sc_data.target_mag[1],0.0); + EXPECT_DOUBLE_EQ(sc_data.target_mag[2],10.0); + EXPECT_EQ(sc_data.mag_type, 0); + } + } + } + EXPECT_DOUBLE_EQ(this->sc.get_decay_grad(1), 0.0); +} + TYPED_TEST(SpinConstrainTest, ScDataWarning) { testing::internal::CaptureStdout(); - EXPECT_EXIT(this->sc.Set_ScData_From_Json("./support/sc_f3.json"), ::testing::ExitedWithCode(0), ""); + EXPECT_EXIT(this->sc.Set_ScData_From_Json("./support/sc_f4.json"), ::testing::ExitedWithCode(0), ""); std::string output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output,testing::HasSubstr("Error opening sc_file")); } \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp index 5fb512d6af..e23add1002 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp @@ -245,9 +245,9 @@ TYPED_TEST(SpinConstrainTest, NSPIN) TYPED_TEST(SpinConstrainTest, NSPINwarning) { testing::internal::CaptureStdout(); - EXPECT_EXIT(this->sc.set_nspin(2), ::testing::ExitedWithCode(0), ""); + EXPECT_EXIT(this->sc.set_nspin(1), ::testing::ExitedWithCode(0), ""); std::string output = testing::internal::GetCapturedStdout(); - EXPECT_THAT(output, testing::HasSubstr("nspin must be 4 now")); + EXPECT_THAT(output, testing::HasSubstr("nspin must be 2 or 4")); } TYPED_TEST(SpinConstrainTest, SetScDecayGrad) @@ -362,7 +362,8 @@ TYPED_TEST(SpinConstrainTest, SetInputParameters) TYPED_TEST(SpinConstrainTest, SetSolverParameters) { K_Vectors kv; - this->sc.set_solver_parameters(4, kv, nullptr, nullptr, nullptr, nullptr, "genelpa", nullptr); + this->sc.set_nspin(4); + this->sc.set_solver_parameters(kv, nullptr, nullptr, nullptr, nullptr, "genelpa", nullptr); EXPECT_EQ(this->sc.get_nspin(), 4); EXPECT_EQ(this->sc.phsol, nullptr); EXPECT_EQ(this->sc.p_hamilt, nullptr); @@ -398,4 +399,9 @@ TYPED_TEST(SpinConstrainTest, PrintMi) this->sc.print_Mi(true); std::string output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output, testing::HasSubstr("Total Magnetism on atom: 0 (0, 0, 0)")); + this->sc.set_nspin(2); + testing::internal::CaptureStdout(); + this->sc.print_Mi(true); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT(output, testing::HasSubstr("Total Magnetism on atom: 0 (0)")); } \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/test/support/sc_f3.json b/source/module_hamilt_lcao/module_deltaspin/test/support/sc_f3.json new file mode 100644 index 0000000000..c772a1226c --- /dev/null +++ b/source/module_hamilt_lcao/module_deltaspin/test/support/sc_f3.json @@ -0,0 +1,20 @@ +[ + { + "element": "Si", + "itype": 1, + "ScAtomData": [ + { + "index": 0, + "lambda": 0.1, + "target_mag": 1.0, + "constrain": 1 + }, + { + "index": 4, + "lambda": 0.2, + "target_mag": 10, + "constrain": 1 + } + ] + } +] \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/test/template_helpers_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/template_helpers_test.cpp index ac1a7c3d79..e05088278b 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/template_helpers_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/template_helpers_test.cpp @@ -33,7 +33,7 @@ TEST_F(SpinConstrainTest, TemplatHelpers) { // this is a trivial test as the double version is not used std::vector> Sloc2; - EXPECT_NO_THROW(sc.cal_h_lambda(nullptr, Sloc2, true)); + EXPECT_NO_THROW(sc.cal_h_lambda(nullptr, Sloc2, true, 0)); EXPECT_NO_THROW(sc.cal_mw_from_lambda(0)); EXPECT_NO_THROW(sc.cal_MW_k(nullptr, std::vector>>(0))); EXPECT_NO_THROW(sc.cal_MW(0, nullptr, false)); @@ -44,7 +44,7 @@ TEST_F(SpinConstrainTest, TemplatHelpers) EXPECT_NO_THROW(sc.calculate_MW(AorbMulP)); ModuleBase::ComplexMatrix mud; ModuleBase::matrix MecMulP; - EXPECT_NO_THROW(sc.collect_MW(MecMulP, mud, 0)); + EXPECT_NO_THROW(sc.collect_MW(MecMulP, mud, 0, 0)); EXPECT_FALSE(sc.check_rms_stop(0, 0, 0.0)); EXPECT_NO_THROW(sc.print_termination()); EXPECT_NO_THROW(sc.print_header()); diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index de1d0003a8..b1d01e8815 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -3956,9 +3956,9 @@ void Input::Check(void) ModuleBase::WARNING_QUIT("INPUT", "sc_file does not exist"); } } - if (nspin != 4) + if (nspin != 4 && nspin != 2) { - ModuleBase::WARNING_QUIT("INPUT", "nspin must be 4 when sc_mag_switch > 0"); + ModuleBase::WARNING_QUIT("INPUT", "nspin must be 2 or 4 when sc_mag_switch > 0"); } if (calculation != "scf") { diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp index d931d34ae9..d2d9a6ff5d 100644 --- a/source/module_io/test/input_test.cpp +++ b/source/module_io/test/input_test.cpp @@ -1571,7 +1571,7 @@ TEST_F(InputTest, Check) testing::internal::CaptureStdout(); EXPECT_EXIT(INPUT.Check(),::testing::ExitedWithCode(0), ""); output = testing::internal::GetCapturedStdout(); - EXPECT_THAT(output,testing::HasSubstr("nspin must be 4 when sc_mag_switch > 0")); + EXPECT_THAT(output,testing::HasSubstr("nspin must be 2 or 4 when sc_mag_switch > 0")); INPUT.nspin = 4; // warning 4 of Deltaspin INPUT.calculation = "nscf"; diff --git a/tests/integrate/204_NO_KP_S2_deltaspin/INPUT b/tests/integrate/204_NO_KP_S2_deltaspin/INPUT new file mode 100644 index 0000000000..0941c99fdf --- /dev/null +++ b/tests/integrate/204_NO_KP_S2_deltaspin/INPUT @@ -0,0 +1,43 @@ +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +calculation scf +#ecutwfc 200 +ecutwfc 10 +scf_thr 1.0e-5 +scf_nmax 2 +out_chg 0 + +#init_chg file +#out_dos 1 +#dos_sigma 0.05 +#out_band 1 + +smearing_method gaussian +smearing_sigma 0.07 + +#cal_force 1 +#force_thr_ev 0.01 +#relax_method cg +#relax_bfgs_init 0.5 + +mixing_type pulay +mixing_beta 0.3 + +ks_solver genelpa +basis_type lcao +symmetry 0 +nspin 2 +out_mul 1 + +#deltaspin +sc_mag_switch 1 +decay_grad_switch 0 +sc_thr 1e-4 +nsc 2 +nsc_min 2 +sc_file sc.json +alpha_trial 0.01 +sccut 3 diff --git a/tests/integrate/204_NO_KP_S2_deltaspin/KPT b/tests/integrate/204_NO_KP_S2_deltaspin/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/integrate/204_NO_KP_S2_deltaspin/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/204_NO_KP_S2_deltaspin/STRU b/tests/integrate/204_NO_KP_S2_deltaspin/STRU new file mode 100644 index 0000000000..d323419a24 --- /dev/null +++ b/tests/integrate/204_NO_KP_S2_deltaspin/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Fe 1.000 Fe.upf + +NUMERICAL_ORBITAL +Fe_gga_10au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS + 2.8328152400000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 2.8328152400000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 2.8328152400000000 +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 +0.0065619498357882 0.0053069211310611 0.0044946851820217 mag 1 5 0 +0.5157301200287622 0.5061424472528978 0.5046549296222536 mag 1 5 0 diff --git a/tests/integrate/204_NO_KP_S2_deltaspin/jd b/tests/integrate/204_NO_KP_S2_deltaspin/jd new file mode 100644 index 0000000000..7987ac67f6 --- /dev/null +++ b/tests/integrate/204_NO_KP_S2_deltaspin/jd @@ -0,0 +1 @@ +this is a case test for the deltaspin in collinear calculation(nspin 2) diff --git a/tests/integrate/204_NO_KP_S2_deltaspin/mulliken.txt.ref b/tests/integrate/204_NO_KP_S2_deltaspin/mulliken.txt.ref new file mode 100644 index 0000000000..c8356df00f --- /dev/null +++ b/tests/integrate/204_NO_KP_S2_deltaspin/mulliken.txt.ref @@ -0,0 +1,96 @@ +STEP: 0 +CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM + Total charge of spin 1: 18.72 + Total charge of spin 2: 13.28 + Total charge: 32 +Decomposed Mulliken populations +0 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.9345 0.7323 1.667 0.2022 + sum over m 0.9345 0.7323 1.667 0.2022 +s 1 0.7564 0.8542 1.611 -0.09782 + sum over m 0.7564 0.8542 1.611 -0.09782 +s 2 -0.2638 -0.09997 -0.3638 -0.1639 + sum over m -0.2638 -0.09997 -0.3638 -0.1639 +s 3 0.04977 -0.02191 0.02786 0.07169 + sum over m 0.04977 -0.02191 0.02786 0.07169 + sum over m+zeta 1.477 1.465 2.941 0.01222 +pz 0 1.005 1.015 2.02 -0.009345 +px 0 1.005 1.014 2.019 -0.009192 +py 0 1.005 1.014 2.02 -0.009233 + sum over m 3.016 3.043 6.059 -0.02777 +pz 1 -0.003315 -0.01064 -0.01396 0.007329 +px 1 -0.003555 -0.01086 -0.01441 0.007302 +py 1 -0.003274 -0.0105 -0.01378 0.00723 + sum over m -0.01014 -0.03201 -0.04215 0.02186 + sum over m+zeta 3.006 3.011 6.017 -0.005908 +dz^2 0 0.9817 0.9835 1.965 -0.001848 +dxz 0 0.9579 0.04739 1.005 0.9105 +dyz 0 0.9372 0.02963 0.9668 0.9076 +dx^2-y^2 0 0.9822 0.9847 1.967 -0.002469 +dxy 0 0.9598 0.0497 1.009 0.9101 + sum over m 4.819 2.095 6.914 2.724 +dz^2 1 0.01765 0.01555 0.0332 0.002095 +dxz 1 -0.005581 -0.002314 -0.007895 -0.003267 +dyz 1 -0.005794 -0.001518 -0.007312 -0.004275 +dx^2-y^2 1 0.0171 0.01554 0.03265 0.001557 +dxy 1 -0.005509 -0.002413 -0.007922 -0.003095 + sum over m 0.01787 0.02485 0.04272 -0.006985 + sum over m+zeta 4.837 2.12 6.956 2.717 +fz^3 0 -0.001591 -0.003778 -0.005369 0.002186 +fxz^2 0 -0.0004861 -0.001172 -0.001658 0.0006858 +fyz^2 0 -0.0006469 -0.001461 -0.002108 0.0008142 +fzx^2-zy^2 0 -4.451e-06 4.478e-06 0 -8.929e-06 +fxyz 0 1.363e-05 0 1.363e-05 1.363e-05 +fx^3-3*xy^2 0 -0.0008018 -0.001947 -0.002748 0.001145 +f3yx^2-y^3 0 -0.0009167 -0.002248 -0.003164 0.001331 + sum over m -0.004434 -0.0106 -0.01503 0.006166 + sum over m+zeta -0.004434 -0.0106 -0.01503 0.006166 +Total Charge on atom: Fe 15.9 +Total Magnetism on atom: Fe 2.729 + + +1 Zeta of Fe Spin 1 Spin 2 Sum Diff +s 0 0.9833 0.8002 1.784 0.1831 + sum over m 0.9833 0.8002 1.784 0.1831 +s 1 0.7923 0.8891 1.681 -0.0968 + sum over m 0.7923 0.8891 1.681 -0.0968 +s 2 -0.2909 -0.1236 -0.4145 -0.1673 + sum over m -0.2909 -0.1236 -0.4145 -0.1673 +s 3 0.03848 -0.03031 0.008175 0.06879 + sum over m 0.03848 -0.03031 0.008175 0.06879 + sum over m+zeta 1.523 1.535 3.059 -0.01214 +pz 0 1.004 1.014 2.018 -0.009715 +px 0 1.002 1.01 2.012 -0.008062 +py 0 1.004 1.014 2.018 -0.009533 + sum over m 3.01 3.038 6.048 -0.02731 +pz 1 -0.002758 -0.01021 -0.01297 0.007451 +px 1 0.0007452 -0.004443 -0.003698 0.005188 +py 1 -0.002529 -0.009749 -0.01228 0.007219 + sum over m -0.004543 -0.0244 -0.02894 0.01986 + sum over m+zeta 3.006 3.013 6.019 -0.007451 +dz^2 0 0.9823 0.9825 1.965 -0.0002581 +dxz 0 0.9672 0.0672 1.034 0.9 +dyz 0 0.9435 0.03312 0.9766 0.9104 +dx^2-y^2 0 0.984 0.9791 1.963 0.004882 +dxy 0 0.9688 0.07133 1.04 0.8974 + sum over m 4.846 2.133 6.979 2.712 +dz^2 1 0.01751 0.01689 0.0344 0.0006139 +dxz 1 0.0008556 -0.003348 -0.002492 0.004203 +dyz 1 -0.002828 -0.001687 -0.004515 -0.001141 +dx^2-y^2 1 0.0149 0.01758 0.03248 -0.002675 +dxy 1 0.001088 -0.003536 -0.002449 0.004624 + sum over m 0.03152 0.0259 0.05742 0.005625 + sum over m+zeta 4.877 2.159 7.036 2.718 +fz^3 0 -0.001478 -0.003587 -0.005065 0.002109 +fxz^2 0 -0.0003633 -0.001115 -0.001478 0.0007515 +fyz^2 0 -0.0006011 -0.001418 -0.002019 0.0008168 +fzx^2-zy^2 0 7.971e-05 0 7.971e-05 7.971e-05 +fxyz 0 1.19e-05 0 1.19e-05 1.19e-05 +fx^3-3*xy^2 0 -0.000591 -0.001851 -0.002442 0.00126 +f3yx^2-y^3 0 -0.0007697 -0.002109 -0.002879 0.001339 + sum over m -0.003712 -0.01008 -0.01379 0.006369 + sum over m+zeta -0.003712 -0.01008 -0.01379 0.006369 +Total Charge on atom: Fe 16.1 +Total Magnetism on atom: Fe 2.705 + + diff --git a/tests/integrate/204_NO_KP_S2_deltaspin/result.ref b/tests/integrate/204_NO_KP_S2_deltaspin/result.ref new file mode 100644 index 0000000000..35a85a38bb --- /dev/null +++ b/tests/integrate/204_NO_KP_S2_deltaspin/result.ref @@ -0,0 +1,4 @@ +etotref -6843.743930032908 +etotperatomref -3421.8719650165 +Compare_mulliken_pass 0 +totaltimeref 9.36 diff --git a/tests/integrate/204_NO_KP_S2_deltaspin/sc.json b/tests/integrate/204_NO_KP_S2_deltaspin/sc.json new file mode 100644 index 0000000000..205294e75a --- /dev/null +++ b/tests/integrate/204_NO_KP_S2_deltaspin/sc.json @@ -0,0 +1,21 @@ +[ + { + "element": "Fe", + "itype": 0, + "ScDecayGrad": 0.9, + "ScAtomData": [ + { + "index": 0, + "lambda": 0, + "target_mag": 2.0, + "constrain": 1 + }, + { + "index": 1, + "lambda": 0, + "target_mag": 2.0, + "constrain": 1 + } + ] + } +] diff --git a/tests/integrate/CASES b/tests/integrate/CASES index 64701c92db..233fe3b8ce 100644 --- a/tests/integrate/CASES +++ b/tests/integrate/CASES @@ -133,6 +133,7 @@ 204_NO_KP_NC 204_NO_NC_magnetic 204_NO_KP_NC_deltaspin +204_NO_KP_S2_deltaspin 205_NO_FD_smearing 205_NO_FX_smearing 205_NO_GA_smearing From f01bd572817e99dd5d8c315f166f1533e7472c42 Mon Sep 17 00:00:00 2001 From: sunliang98 <50293369+sunliang98@users.noreply.github.com> Date: Fri, 24 Nov 2023 08:50:46 +0800 Subject: [PATCH 3/8] Refactor: Simplify esolver_of.cpp (#3248) * Replace NULL of esolver_of, kedfs, and opts with nullptr. * Rename the private parameters of kedfs and opts. * Rename the private parameters of esolver_of. * Change the kedfs to the pointers in Esolver_OF Correct the stress of LKT KEDF * Change the opts in ESolver_OF to the pointers * Standardize the name of parameters and functions in ESolver_OF, opt, and kedfs. * Move some codes from esolver_of.cpp to esolver_of_tool.cpp * Remove some globalC and globalV from esolver_of and kedfs. * Output more information during OFDFT calculation. * Call BlasConnector::dot * Update Makefile.Objects * Update the annotations of esolver_of, kedf, and opt. * Update module_base/test/CMakeLists.txt * Format the files of esolver_of, kedfs, and opts. --- source/Makefile.Objects | 2 + source/module_base/opt_CG.cpp | 280 ++-- source/module_base/opt_CG.h | 108 +- source/module_base/opt_DCsrch.cpp | 1227 ++++++++------- source/module_base/opt_DCsrch.h | 148 +- source/module_base/opt_TN.hpp | 263 ++-- source/module_base/test/CMakeLists.txt | 2 + source/module_base/test/opt_CG_test.cpp | 2 +- source/module_base/test/opt_TN_test.cpp | 2 +- source/module_elecstate/fp_energy.h | 3 + source/module_esolver/CMakeLists.txt | 2 + source/module_esolver/esolver_of.cpp | 1320 ++++------------- source/module_esolver/esolver_of.h | 258 ++-- .../module_esolver/esolver_of_interface.cpp | 415 ++++++ source/module_esolver/esolver_of_tool.cpp | 511 +++++++ .../hamilt_ofdft/kedf_lkt.cpp | 181 ++- .../module_hamilt_pw/hamilt_ofdft/kedf_lkt.h | 29 +- .../module_hamilt_pw/hamilt_ofdft/kedf_tf.cpp | 73 +- .../module_hamilt_pw/hamilt_ofdft/kedf_tf.h | 20 +- .../module_hamilt_pw/hamilt_ofdft/kedf_vw.cpp | 142 +- .../module_hamilt_pw/hamilt_ofdft/kedf_vw.h | 21 +- .../module_hamilt_pw/hamilt_ofdft/kedf_wt.cpp | 333 +++-- .../module_hamilt_pw/hamilt_ofdft/kedf_wt.h | 53 +- tests/integrate/902_OF_KE_LKT/result.ref | 6 +- 24 files changed, 2921 insertions(+), 2480 deletions(-) create mode 100644 source/module_esolver/esolver_of_interface.cpp create mode 100644 source/module_esolver/esolver_of_tool.cpp diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 84b4f6fe17..225d67a98c 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -207,6 +207,8 @@ OBJS_ESOLVER=esolver.o\ esolver_lj.o\ esolver_dp.o\ esolver_of.o\ + esolver_of_tool.o\ + esolver_of_interface.o\ OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\ esolver_ks_lcao_elec.o\ diff --git a/source/module_base/opt_CG.cpp b/source/module_base/opt_CG.cpp index e4a96430c9..9057a39662 100644 --- a/source/module_base/opt_CG.cpp +++ b/source/module_base/opt_CG.cpp @@ -4,88 +4,84 @@ namespace ModuleBase { Opt_CG::Opt_CG() { - this->pb = NULL; - this->pdirect_old = NULL; - this->pgradient_old = NULL; } Opt_CG::~Opt_CG() { - if (this->pb != NULL) delete[] this->pb; - if (this->pdirect_old != NULL) delete[] this->pdirect_old; - if (this->pgradient_old != NULL) delete[] this->pgradient_old; + delete[] this->pb_; + delete[] this->pdirect_old_; + delete[] this->pgradient_old_; } -// -// Initialize b before solving Ax = b. -// -void Opt_CG::init_b( - double *pinp_b // b in the linear equation Ax = b -) +/** + * @brief Initialize b before solving Ax = b. + * + * @param pinp_b b in the linear equation Ax = b + */ +void Opt_CG::init_b(double* pinp_b) { - if (this->pb != NULL) delete[] this->pb; - this->pb = new double[this->nx]; - for (int i = 0; i < nx; ++i) this->pb[i] = pinp_b[i]; + if (this->pb_ != nullptr) + delete[] this->pb_; + this->pb_ = new double[this->nx_]; + for (int i = 0; i < this->nx_; ++i) + this->pb_[i] = pinp_b[i]; } -// -// Allocate space for pdirect_old and pgradient_old. -// -void Opt_CG::allocate( - int nx // length of the solution array x -) +/** + * @brief Allocate the space for pdirect_old and pgradient_old. + * + * @param nx length of the solution array x + */ +void Opt_CG::allocate(int nx) { - this->nx = nx; - if (this->pdirect_old != NULL) delete[] this->pdirect_old; - if (this->pgradient_old != NULL) delete[] this->pgradient_old; - this->pdirect_old = new double[this->nx]; - this->pgradient_old = new double[this->nx]; - ModuleBase::GlobalFunc::ZEROS(this->pdirect_old, this->nx); - ModuleBase::GlobalFunc::ZEROS(this->pgradient_old, this->nx); + this->nx_ = nx; + delete[] this->pdirect_old_; + delete[] this->pgradient_old_; + this->pdirect_old_ = new double[this->nx_]; + this->pgradient_old_ = new double[this->nx_]; + ModuleBase::GlobalFunc::ZEROS(this->pdirect_old_, this->nx_); + ModuleBase::GlobalFunc::ZEROS(this->pgradient_old_, this->nx_); } -void Opt_CG::setPara( - double dV -) +void Opt_CG::set_para(double dV) { - this->dV = dV; + this->dV_ = dV; } -// -// Refresh the class. -// If nx changes, reallocate space. If b is provided, initialize it. -// -void Opt_CG::refresh( - int nx_new, // length of new x, default 0 means the length doesn't change - double *pinp_b // new b in Ax = b, default NULL means we are dealing with general case -) +/** + * @brief Refresh the class. + * If nx changes, reallocate space. If b is provided, initialize it. + * + * @param nx_new length of new x, default 0 means the length doesn't change + * @param pinp_b new b in Ax = b, default nullptr means we are dealing with general case + */ +void Opt_CG::refresh(int nx_new, double* pinp_b) { - this->iter = 0; - this->alpha = 0.; - this->beta = 0.; - if (nx_new!=0) + this->iter_ = 0; + this->alpha_ = 0.; + this->beta_ = 0.; + if (nx_new != 0) { this->allocate(nx_new); } else { - ModuleBase::GlobalFunc::ZEROS(this->pdirect_old, this->nx); - ModuleBase::GlobalFunc::ZEROS(this->pgradient_old, this->nx); + ModuleBase::GlobalFunc::ZEROS(this->pdirect_old_, this->nx_); + ModuleBase::GlobalFunc::ZEROS(this->pgradient_old_, this->nx_); } - if (pinp_b != NULL) this->init_b(pinp_b); + if (pinp_b != nullptr) + this->init_b(pinp_b); } -// -// Get next optimization direction. -// Input: -// pgradient: Ad for linear equaiont Ax=b, and gradient for general case -// label: 0 for solve Ax=b, 1 for PR form, 2 for HZ form. -// -void Opt_CG::next_direct( - double *pgradient, // Ad for linear equaiont Ax=b, and gradient for general case - int label, // 0 for solve Ax=b, 1 for PR form, 2 for HZ form - double *rdirect // next direct -) +/** + * @brief Get the next optimization direction. + * + * @param [in] pgradient Ad for linear equaiont Ax=b, and gradient for general case + * @param [in] label 0 for solve Ax=b, 1 for PR form, 2 for HZ form. + * @param [in, out] rdirect the next optimization direction + * + */ +void Opt_CG::next_direct(double* pgradient, int label, double* rdirect) { if (label == 0) // standard CG to solve Ap=x { @@ -93,13 +89,13 @@ void Opt_CG::next_direct( } else if (label == 1 or label == 2) // FR formula or HZ form { - if (this->iter == 0) // if iter == 0, d = -g + if (this->iter_ == 0) // if iter == 0, d = -g { - for (int i = 0; i < this->nx; ++i) + for (int i = 0; i < this->nx_; ++i) { - rdirect[i] = - pgradient[i]; - this->pgradient_old[i] = pgradient[i]; - this->pdirect_old[i] = rdirect[i]; + rdirect[i] = -pgradient[i]; + this->pgradient_old_[i] = pgradient[i]; + this->pdirect_old_[i] = rdirect[i]; } } else // d = -g + beta * d @@ -112,39 +108,39 @@ void Opt_CG::next_direct( { this->HZ_beta(pgradient); } - for (int i = 0; i < this->nx; ++i) + for (int i = 0; i < this->nx_; ++i) { - rdirect[i] = -pgradient[i] + this->beta * this->pdirect_old[i]; - this->pgradient_old[i] = pgradient[i]; - this->pdirect_old[i] = rdirect[i]; + rdirect[i] = -pgradient[i] + this->beta_ * this->pdirect_old_[i]; + this->pgradient_old_[i] = pgradient[i]; + this->pdirect_old_[i] = rdirect[i]; } } - this->iter++; + this->iter_++; } } -// -// Get step length, only work for standard CG. -// alpha = rr/dAd -// -double Opt_CG::step_length( - double *pAd, // Ad for Ax=b - double *pdirect, // direct - int &ifPD // 0 if positive definite, -1, -2 when not -) +/** + * @brief Get the step length, only work for standard CG + * + * @param pAd Ad for Ax=b + * @param pdirect direction + * @param ifPD 0 if positive definite, -1, -2 when not + * @return the step length alpha + */ +double Opt_CG::step_length(double* pAd, double* pdirect, int& ifPD) { - double dAd = this->inner_product(pdirect, pAd, this->nx); + double dAd = this->inner_product(pdirect, pAd, this->nx_); Parallel_Reduce::reduce_all(dAd); ifPD = 0; // check for positive-definiteness, very important for convergence if (dAd == 0) { - this->alpha = 0; + this->alpha_ = 0; return 0; } else if (dAd < 0) { - if (this->iter == 1) + if (this->iter_ == 1) { ifPD = -1; } @@ -153,100 +149,100 @@ double Opt_CG::step_length( ifPD = -2; } } - this->alpha = this->gg / dAd; - return this->alpha; + this->alpha_ = this->gg_ / dAd; + return this->alpha_; } -// -// Get next optimization direction with standard CG workflow. -// Only work for solving Ax=b. -// -void Opt_CG::stantard_CGdirect( - double *pAd, // Ad for Ax=b - double *rdirect // next direct -) +/** + * @brief Get the next optimization direction with standard CG workflow. + * + * @param [in] pAd Ad for Ax=b + * @param [out] rdirect the next direction + */ +void Opt_CG::stantard_CGdirect(double* pAd, double* rdirect) { - if (this->iter == 0) + if (this->iter_ == 0) { - for (int i = 0; i < this->nx; ++i) - { - this->pgradient_old[i] = - this->pb[i]; - rdirect[i] = this->pb[i]; - this->pdirect_old[i] = this->pb[i]; + for (int i = 0; i < this->nx_; ++i) + { + this->pgradient_old_[i] = -this->pb_[i]; + rdirect[i] = this->pb_[i]; + this->pdirect_old_[i] = this->pb_[i]; } } else { - double *temp_gradient = new double[this->nx]; - for (int i = 0; i < this->nx; ++i) + double* temp_gradient = new double[this->nx_]; + for (int i = 0; i < this->nx_; ++i) { - temp_gradient[i] = this->pgradient_old[i] + this->alpha * pAd[i]; + temp_gradient[i] = this->pgradient_old_[i] + this->alpha_ * pAd[i]; } - this->beta = this->inner_product(temp_gradient, temp_gradient, this->nx) / this->gg; - Parallel_Reduce::reduce_all(this->beta); - for (int i = 0; i < this->nx; ++i) + this->beta_ = this->inner_product(temp_gradient, temp_gradient, this->nx_) / this->gg_; + Parallel_Reduce::reduce_all(this->beta_); + for (int i = 0; i < this->nx_; ++i) { - this->pgradient_old[i] = temp_gradient[i]; - rdirect[i] = - this->pgradient_old[i] + this->beta * this->pdirect_old[i]; - this->pdirect_old[i] = rdirect[i]; + this->pgradient_old_[i] = temp_gradient[i]; + rdirect[i] = -this->pgradient_old_[i] + this->beta_ * this->pdirect_old_[i]; + this->pdirect_old_[i] = rdirect[i]; } delete[] temp_gradient; } - this->gg = this->inner_product(this->pgradient_old, this->pgradient_old, this->nx); - Parallel_Reduce::reduce_all(this->gg); - this->iter++; + this->gg_ = this->inner_product(this->pgradient_old_, this->pgradient_old_, this->nx_); + Parallel_Reduce::reduce_all(this->gg_); + this->iter_++; } -// -// Get beta in PR form. -// beta_k = max{0, /} -// <> means inner product. -// -void Opt_CG::PR_beta( - double *pgradient // df(x)/dx -) +/** + * @brief Get the beta in PR form. + * beta_k = max{0, /} + * <> means inner product. + * + * @param pgradient df(x)/dx + */ +void Opt_CG::PR_beta(double* pgradient) { double temp_beta = 0.; - temp_beta = this->inner_product(pgradient, pgradient, this->nx); - temp_beta -= this->inner_product(pgradient, this->pgradient_old, this->nx); + temp_beta = this->inner_product(pgradient, pgradient, this->nx_); + temp_beta -= this->inner_product(pgradient, this->pgradient_old_, this->nx_); Parallel_Reduce::reduce_all(temp_beta); - double gg_old = this->inner_product(this->pgradient_old, this->pgradient_old, this->nx); + double gg_old = this->inner_product(this->pgradient_old_, this->pgradient_old_, this->nx_); Parallel_Reduce::reduce_all(gg_old); - // temp_beta /= this->inner_product(this->pgradient_old, this->pgradient_old, this->nx); + // temp_beta /= this->inner_product(this->pgradient_old_, this->pgradient_old_, this->nx_); temp_beta /= gg_old; - this->beta = std::max(0., temp_beta); + this->beta_ = std::max(0., temp_beta); } -// -// Get beta in HZ form. -// See formula in -// Hager W W, Zhang H. SIAM Journal on optimization, 2005, 16(1): 170-192 -// -void Opt_CG::HZ_beta( - double *pgradient // df(x)/dx -) +/** + * @brief Get the beta in HZ form. + * See formula in + * Hager W W, Zhang H. SIAM Journal on optimization, 2005, 16(1): 170-192 + * + * @param pgradient df(x)/dx + */ +void Opt_CG::HZ_beta(double* pgradient) { - double *y = new double[this->nx]; - for (int i = 0; i < this->nx; ++i) y[i] = pgradient[i] - this->pgradient_old[i]; - - double py = this->inner_product(this->pdirect_old, y, this->nx); + double* y = new double[this->nx_]; + for (int i = 0; i < this->nx_; ++i) + y[i] = pgradient[i] - this->pgradient_old_[i]; + + double py = this->inner_product(this->pdirect_old_, y, this->nx_); Parallel_Reduce::reduce_all(py); - double yy = this->inner_product(y, y, this->nx); + double yy = this->inner_product(y, y, this->nx_); Parallel_Reduce::reduce_all(yy); - double pg = this->inner_product(this->pdirect_old, pgradient, this->nx); + double pg = this->inner_product(this->pdirect_old_, pgradient, this->nx_); Parallel_Reduce::reduce_all(pg); - double yg = this->inner_product(y, pgradient, this->nx); + double yg = this->inner_product(y, pgradient, this->nx_); Parallel_Reduce::reduce_all(yg); - double temp_beta = (yg - 2 * pg * yy / py) /py; + double temp_beta = (yg - 2 * pg * yy / py) / py; - double pp = this->inner_product(this->pdirect_old, this->pdirect_old, this->nx); + double pp = this->inner_product(this->pdirect_old_, this->pdirect_old_, this->nx_); Parallel_Reduce::reduce_all(pp); - double gg = this->inner_product(this->pgradient_old, this->pgradient_old, this->nx); + double gg = this->inner_product(this->pgradient_old_, this->pgradient_old_, this->nx_); Parallel_Reduce::reduce_all(gg); - double temp_eta = -1 / (sqrt(pp) * std::min(this->eta, sqrt(gg))); + double temp_eta = -1 / (sqrt(pp) * std::min(this->eta_, sqrt(gg))); - this->beta = std::max(temp_beta, temp_eta); + this->beta_ = std::max(temp_beta, temp_eta); delete[] y; } -} \ No newline at end of file +} // namespace ModuleBase \ No newline at end of file diff --git a/source/module_base/opt_CG.h b/source/module_base/opt_CG.h index 5b76a6a33a..32707d6ca7 100644 --- a/source/module_base/opt_CG.h +++ b/source/module_base/opt_CG.h @@ -1,93 +1,91 @@ #ifndef OPT_CG_H #define OPT_CG_H -#include #include + +#include + #include "global_function.h" #include "module_base/parallel_reduce.h" namespace ModuleBase { -// -// A class designed to deal with optimization problems with CG method. -// Three forms of CG methods have been implemented, including standard flow to solve -// the linear equation Ax = b, Polak-Ribire (PR) form and Hager-Zhang (HZ) form to -// solve general optimization problems min{f(x)}. -// We adopt following abbreviation -// x -> solution -// d -> direction -// g -> gradient -// +/** + * @brief A class designed to deal with optimization problems with CG method. + * Three forms of CG methods have been implemented, including standard flow to solve + * the linear equation Ax = b, Polak-Ribire (PR) form and Hager-Zhang (HZ) form to + * solve general optimization problems min{f(x)}. + * We adopt following abbreviation + * x -> solution + * d -> direction + * g -> gradient + * @author sunliang + */ class Opt_CG { -public: + public: Opt_CG(); ~Opt_CG(); - void init_b( - double *pinp_b // b in the linear equation Ax = b + void init_b(double* pinp_b // b in the linear equation Ax = b ); - void allocate( - int nx // length of the solution array x + void allocate(int nx // length of the solution array x ); - void setPara( - double dV - ); - void refresh( - int nx_new=0, // length of new x, default 0 means the length doesn't change - double *pinp_b=NULL // new b in Ax = b, default NULL means we are dealing with general case + void set_para(double dV); + void refresh(int nx_new = 0, // length of new x, default 0 means the length doesn't change + double* pinp_b = nullptr // new b in Ax = b, default nullptr means we are dealing with general case ); - void next_direct( - double *pgradient, // Ad for linear equaiont Ax=b, and gradient for general case - int label, // 0 for solve Ax=b, 1 for PR form, 2 for HZ form - double *rdirect // next direct + void next_direct(double* pgradient, // Ad for linear equaiont Ax=b, and gradient for general case + int label, // 0 for solve Ax=b, 1 for PR form, 2 for HZ form + double* rdirect // next direct ); - double step_length( - double *pAd, // Ad for Ax=b - double *pdirect, // direct - int &ifPD // if postive definit + double step_length(double* pAd, // Ad for Ax=b + double* pdirect, // direct + int& ifPD // if postive definit ); - double get_residual() {return sqrt(this->gg);}; - int get_iter() {return this->iter;} + double get_residual() + { + return sqrt(this->gg_); + }; + int get_iter() + { + return this->iter_; + } // void ZEROS(double *x, int n) // { // for (int i = 0; i < n; ++i) x[i] =0; // } -private: - double dV = 1.; - int nx = 0; // length of the sulotion array x - int iter = 0; // number of iteration - double gg = 1000; // gradient dot gradient - double beta = 0.; // d = -g + beta * d - double eta = 0.01; // a constand used in HZ form - double *pdirect_old; // direction of last step - double *pgradient_old; // gradient, for meth=0, gradient is minus residual r. + private: + double dV_ = 1.; + int nx_ = 0; // length of the sulotion array x + int iter_ = 0; // number of iteration + double gg_ = 1000; // gradient dot gradient + double beta_ = 0.; // d = -g + beta * d + double eta_ = 0.01; // a constand used in HZ form + double* pdirect_old_ = nullptr; // direction of last step + double* pgradient_old_ = nullptr; // gradient, for meth=0, gradient is minus residual r. // only for standard CG - double alpha = 0.; // step length in standard CG - double *pb; // b in Ax=b, only for standard CG + double alpha_ = 0.; // step length in standard CG + double* pb_ = nullptr; // b in Ax=b, only for standard CG - void stantard_CGdirect( - double *pAd, // Ad for Ax=b - double *rdirect // next direct + void stantard_CGdirect(double* pAd, // Ad for Ax=b + double* rdirect // next direct ); - void PR_beta( - double *pgradient // df(x)/dx + void PR_beta(double* pgradient // df(x)/dx ); - void HZ_beta( - double *pgradient // df(x)/dx + void HZ_beta(double* pgradient // df(x)/dx ); - double inner_product(double *pa, double *pb, int length) + double inner_product(double* pa, double* pb, int length) { - double innerproduct = 0.; - for (int i = 0; i < length; ++i) innerproduct += pa[i] * pb[i]; - innerproduct *= this->dV; + double innerproduct = BlasConnector::dot(length, pa, 1, pb, 1); + innerproduct *= this->dV_; return innerproduct; } }; -} +} // namespace ModuleBase #endif \ No newline at end of file diff --git a/source/module_base/opt_DCsrch.cpp b/source/module_base/opt_DCsrch.cpp index 128a46dba1..b1e06dbd33 100644 --- a/source/module_base/opt_DCsrch.cpp +++ b/source/module_base/opt_DCsrch.cpp @@ -10,211 +10,236 @@ namespace ModuleBase { -int dcsrch(double &stp, double &f, double &g, double &ftol, double >ol, double &xtol, - char *task, double &stpmin, double &stpmax, int *isave, double *dsave) +int dcsrch(double& stp, + double& f, + double& g, + double& ftol, + double& gtol, + double& xtol, + char* task, + double& stpmin, + double& stpmax, + int* isave, + double* dsave) { -// c ********** -// c -// c Subroutine dcsrch -// c -// c This subroutine finds a step that satisfies a sufficient -// c decrease condition and a curvature condition. -// c -// c Each call of the subroutine updates an interval with -// c endpoints stx and sty. The interval is initially chosen -// c so that it contains a minimizer of the modified function -// c -// c psi(stp) = f(stp) - f(0) - ftol*stp*f'(0). -// c -// c If psi(stp) <= 0 and f'(stp) >= 0 for some step, then the -// c interval is chosen so that it contains a minimizer of f. -// c -// c The algorithm is designed to find a step that satisfies -// c the sufficient decrease condition -// c -// c f(stp) <= f(0) + ftol*stp*f'(0), -// c -// c and the curvature condition -// c -// c abs(f'(stp)) <= gtol*abs(f'(0)). -// c -// c If ftol is less than gtol and if, for example, the function -// c is bounded below, then there is always a step which satisfies -// c both conditions. -// c -// c If no step can be found that satisfies both conditions, then -// c the algorithm stops with a warning. In this case stp only -// c satisfies the sufficient decrease condition. -// c -// c A typical invocation of dcsrch has the following outline: -// c -// c Evaluate the function at stp = 0.0d0; store in f. -// c Evaluate the gradient at stp = 0.0d0; store in g. -// c Choose a starting step stp. -// c -// c task = 'START' -// c 10 continue -// c call dcsrch(stp,f,g,ftol,gtol,xtol,task,stpmin,stpmax, -// c + isave,dsave) -// c if (task .eq. 'FG') then -// c Evaluate the function and the gradient at stp -// c go to 10 -// c end if -// c -// c NOTE: The user must not alter work arrays between calls. -// c -// c The subroutine statement is -// c -// c subroutine dcsrch(f,g,stp,ftol,gtol,xtol,stpmin,stpmax, -// c task,isave,dsave) -// c where -// c -// c stp is a double precision variable. -// c On entry stp is the current estimate of a satisfactory -// c step. On initial entry, a positive initial estimate -// c must be provided. -// c On exit stp is the current estimate of a satisfactory step -// c if task = 'FG'. If task = 'CONV' then stp satisfies -// c the sufficient decrease and curvature condition. -// c -// c f is a double precision variable. -// c On initial entry f is the value of the function at 0. -// c On subsequent entries f is the value of the -// c function at stp. -// c On exit f is the value of the function at stp. -// c -// c g is a double precision variable. -// c On initial entry g is the derivative of the function at 0. -// c On subsequent entries g is the derivative of the -// c function at stp. -// c On exit g is the derivative of the function at stp. -// c -// c ftol is a double precision variable. -// c On entry ftol specifies a nonnegative tolerance for the -// c sufficient decrease condition. -// c On exit ftol is unchanged. -// c -// c gtol is a double precision variable. -// c On entry gtol specifies a nonnegative tolerance for the -// c curvature condition. -// c On exit gtol is unchanged. -// c -// c xtol is a double precision variable. -// c On entry xtol specifies a nonnegative relative tolerance -// c for an acceptable step. The subroutine exits with a -// c warning if the relative difference between sty and stx -// c is less than xtol. -// c On exit xtol is unchanged. -// c -// c task is a character variable of length at least 60. -// c On initial entry task must be set to 'START'. -// c On exit task indicates the required action: -// c -// c If task(1:2) = 'FG' then evaluate the function and -// c derivative at stp and call dcsrch again. -// c -// c If task(1:4) = 'CONV' then the search is successful. -// c -// c If task(1:4) = 'WARN' then the subroutine is not able -// c to satisfy the convergence conditions. The exit value of -// c stp contains the best point found during the search. -// c -// c If task(1:5) = 'ERROR' then there is an error in the -// c input arguments. -// c -// c On exit with convergence, a warning or an error, the -// c variable task contains additional information. -// c -// c stpmin is a double precision variable. -// c On entry stpmin is a nonnegative lower bound for the step. -// c On exit stpmin is unchanged. -// c -// c stpmax is a double precision variable. -// c On entry stpmax is a nonnegative upper bound for the step. -// c On exit stpmax is unchanged. -// c -// c isave is an integer work array of dimension 2. -// c -// c dsave is a double precision work array of dimension 13. -// c -// c Subprograms called -// c -// c MINPACK-2 ... dcstep -// c -// c MINPACK-1 Project. June 1983. -// c Argonne National Laboratory. -// c Jorge J. More' and David J. Thuente. -// c -// c MINPACK-2 Project. November 1993. -// c Argonne National Laboratory and University of Minnesota. -// c Brett M. Averick, Richard G. Carter, and Jorge J. More'. -// c -// c ********** - double zero = 0.0; - double p5 = 0.5; - double p66 = 0.66; - double xtrapl = 1.1; - double xtrapu = 4.0; - - bool brackt; - int stage; - double finit, ftest, fm, fx, fxm, fy, fym, ginit, gtest, - gm, gx, gxm, gy, gym, stx, sty, stmin, stmax, - width, width1; - - extern /* Subroutine */ void dcstep(double &, double &, - double &, double &, double &, double &, - double &, double &, double &, bool &, double &, - double &); -// c Initialization block. - if (strncmp(task, "START", 5) == 0) - { -// c Check the input arguments for errors. - if (stp < stpmin){ - strcpy(task, "ERROR: STP .LT. STPMIN"); - } - if (stp > stpmax) { - strcpy(task, "ERROR: STP .GT. STPMAX"); - } - if (g >= 0.) { - strcpy(task, "ERROR: INITIAL G .GE. ZERO"); - } - if (ftol < 0.) { - strcpy(task, "ERROR: FTOL .LT. ZERO"); - } - if (gtol < 0.) { - strcpy(task, "ERROR: GTOL .LT. ZERO"); - } - if (xtol < 0.) { - strcpy(task, "ERROR: XTOL .LT. ZERO"); - } - if (stpmin < 0.) { - strcpy(task, "ERROR: STPMIN .LT. ZERO"); - } - if (stpmax < stpmin) { - strcpy(task, "ERROR: STPMAX .LT. STPMIN"); - } - -// c Exit if there are errors on input. - - if (strncmp(task, "ERROR", 5) == 0){ - return 0; - } -// c Initialize local variables. - brackt = false; - stage = 1; - finit = f; - ginit = g; - gtest = ftol * ginit; - width = stpmax - stpmin; - width1 = width / p5; - -// c The variables stx, fx, gx contain the values of the step, -// c function, and derivative at the best step. -// c The variables sty, fy, gy contain the value of the step, -// c function, and derivative at sty. -// c The variables stp, f, g contain the values of the step, -// c function, and derivative at stp. + // c ********** + // c + // c Subroutine dcsrch + // c + // c This subroutine finds a step that satisfies a sufficient + // c decrease condition and a curvature condition. + // c + // c Each call of the subroutine updates an interval with + // c endpoints stx and sty. The interval is initially chosen + // c so that it contains a minimizer of the modified function + // c + // c psi(stp) = f(stp) - f(0) - ftol*stp*f'(0). + // c + // c If psi(stp) <= 0 and f'(stp) >= 0 for some step, then the + // c interval is chosen so that it contains a minimizer of f. + // c + // c The algorithm is designed to find a step that satisfies + // c the sufficient decrease condition + // c + // c f(stp) <= f(0) + ftol*stp*f'(0), + // c + // c and the curvature condition + // c + // c abs(f'(stp)) <= gtol*abs(f'(0)). + // c + // c If ftol is less than gtol and if, for example, the function + // c is bounded below, then there is always a step which satisfies + // c both conditions. + // c + // c If no step can be found that satisfies both conditions, then + // c the algorithm stops with a warning. In this case stp only + // c satisfies the sufficient decrease condition. + // c + // c A typical invocation of dcsrch has the following outline: + // c + // c Evaluate the function at stp = 0.0d0; store in f. + // c Evaluate the gradient at stp = 0.0d0; store in g. + // c Choose a starting step stp. + // c + // c task = 'START' + // c 10 continue + // c call dcsrch(stp,f,g,ftol,gtol,xtol,task,stpmin,stpmax, + // c + isave,dsave) + // c if (task .eq. 'FG') then + // c Evaluate the function and the gradient at stp + // c go to 10 + // c end if + // c + // c NOTE: The user must not alter work arrays between calls. + // c + // c The subroutine statement is + // c + // c subroutine dcsrch(f,g,stp,ftol,gtol,xtol,stpmin,stpmax, + // c task,isave,dsave) + // c where + // c + // c stp is a double precision variable. + // c On entry stp is the current estimate of a satisfactory + // c step. On initial entry, a positive initial estimate + // c must be provided. + // c On exit stp is the current estimate of a satisfactory step + // c if task = 'FG'. If task = 'CONV' then stp satisfies + // c the sufficient decrease and curvature condition. + // c + // c f is a double precision variable. + // c On initial entry f is the value of the function at 0. + // c On subsequent entries f is the value of the + // c function at stp. + // c On exit f is the value of the function at stp. + // c + // c g is a double precision variable. + // c On initial entry g is the derivative of the function at 0. + // c On subsequent entries g is the derivative of the + // c function at stp. + // c On exit g is the derivative of the function at stp. + // c + // c ftol is a double precision variable. + // c On entry ftol specifies a nonnegative tolerance for the + // c sufficient decrease condition. + // c On exit ftol is unchanged. + // c + // c gtol is a double precision variable. + // c On entry gtol specifies a nonnegative tolerance for the + // c curvature condition. + // c On exit gtol is unchanged. + // c + // c xtol is a double precision variable. + // c On entry xtol specifies a nonnegative relative tolerance + // c for an acceptable step. The subroutine exits with a + // c warning if the relative difference between sty and stx + // c is less than xtol. + // c On exit xtol is unchanged. + // c + // c task is a character variable of length at least 60. + // c On initial entry task must be set to 'START'. + // c On exit task indicates the required action: + // c + // c If task(1:2) = 'FG' then evaluate the function and + // c derivative at stp and call dcsrch again. + // c + // c If task(1:4) = 'CONV' then the search is successful. + // c + // c If task(1:4) = 'WARN' then the subroutine is not able + // c to satisfy the convergence conditions. The exit value of + // c stp contains the best point found during the search. + // c + // c If task(1:5) = 'ERROR' then there is an error in the + // c input arguments. + // c + // c On exit with convergence, a warning or an error, the + // c variable task contains additional information. + // c + // c stpmin is a double precision variable. + // c On entry stpmin is a nonnegative lower bound for the step. + // c On exit stpmin is unchanged. + // c + // c stpmax is a double precision variable. + // c On entry stpmax is a nonnegative upper bound for the step. + // c On exit stpmax is unchanged. + // c + // c isave is an integer work array of dimension 2. + // c + // c dsave is a double precision work array of dimension 13. + // c + // c Subprograms called + // c + // c MINPACK-2 ... dcstep + // c + // c MINPACK-1 Project. June 1983. + // c Argonne National Laboratory. + // c Jorge J. More' and David J. Thuente. + // c + // c MINPACK-2 Project. November 1993. + // c Argonne National Laboratory and University of Minnesota. + // c Brett M. Averick, Richard G. Carter, and Jorge J. More'. + // c + // c ********** + double zero = 0.0; + double p5 = 0.5; + double p66 = 0.66; + double xtrapl = 1.1; + double xtrapu = 4.0; + + bool brackt; + int stage; + double finit, ftest, fm, fx, fxm, fy, fym, ginit, gtest, gm, gx, gxm, gy, gym, stx, sty, stmin, stmax, width, + width1; + + extern /* Subroutine */ void dcstep(double&, + double&, + double&, + double&, + double&, + double&, + double&, + double&, + double&, + bool&, + double&, + double&); + // c Initialization block. + if (strncmp(task, "START", 5) == 0) + { + // c Check the input arguments for errors. + if (stp < stpmin) + { + strcpy(task, "ERROR: STP .LT. STPMIN"); + } + if (stp > stpmax) + { + strcpy(task, "ERROR: STP .GT. STPMAX"); + } + if (g >= 0.) + { + strcpy(task, "ERROR: INITIAL G .GE. ZERO"); + } + if (ftol < 0.) + { + strcpy(task, "ERROR: FTOL .LT. ZERO"); + } + if (gtol < 0.) + { + strcpy(task, "ERROR: GTOL .LT. ZERO"); + } + if (xtol < 0.) + { + strcpy(task, "ERROR: XTOL .LT. ZERO"); + } + if (stpmin < 0.) + { + strcpy(task, "ERROR: STPMIN .LT. ZERO"); + } + if (stpmax < stpmin) + { + strcpy(task, "ERROR: STPMAX .LT. STPMIN"); + } + + // c Exit if there are errors on input. + + if (strncmp(task, "ERROR", 5) == 0) + { + return 0; + } + // c Initialize local variables. + brackt = false; + stage = 1; + finit = f; + ginit = g; + gtest = ftol * ginit; + width = stpmax - stpmin; + width1 = width / p5; + + // c The variables stx, fx, gx contain the values of the step, + // c function, and derivative at the best step. + // c The variables sty, fy, gy contain the value of the step, + // c function, and derivative at sty. + // c The variables stp, f, g contain the values of the step, + // c function, and derivative at stp. stx = zero; fx = finit; @@ -225,19 +250,22 @@ int dcsrch(double &stp, double &f, double &g, double &ftol, double >ol, double stmin = zero; stmax = stp + stp * xtrapu; strcpy(task, "FG"); - goto L10; - } - else { - -// c Restore local variables. - - if (isave[1] == 1) { - brackt = true; - } - else { - brackt = false; - } - stage = isave[2]; + goto L10; + } + else + { + + // c Restore local variables. + + if (isave[1] == 1) + { + brackt = true; + } + else + { + brackt = false; + } + stage = isave[2]; ginit = dsave[1]; gtest = dsave[2]; gx = dsave[3]; @@ -251,109 +279,125 @@ int dcsrch(double &stp, double &f, double &g, double &ftol, double >ol, double stmax = dsave[11]; width = dsave[12]; width1 = dsave[13]; - } + } -// c If psi(stp) <= 0 and f'(stp) >= 0 for some step, then the -// c algorithm enters the second stage. + // c If psi(stp) <= 0 and f'(stp) >= 0 for some step, then the + // c algorithm enters the second stage. - ftest = finit + stp * gtest; - if (stage == 1 && f <= ftest && g >= zero) stage = 2; - -// c Test for warnings. + ftest = finit + stp * gtest; + if (stage == 1 && f <= ftest && g >= zero) + stage = 2; - if (brackt && (stp <= stmin || stp >= stmax)) { - strcpy(task, "WARNING: ROUNDING ERRORS PREVENT PROGRESS"); + // c Test for warnings. + + if (brackt && (stp <= stmin || stp >= stmax)) + { + strcpy(task, "WARNING: ROUNDING ERRORS PREVENT PROGRESS"); + } + if (brackt && stmax - stmin <= xtol * stmax) + { + strcpy(task, "WARNING: XTOL TEST SATISFIED"); } - if (brackt && stmax - stmin <= xtol * stmax) { - strcpy(task, "WARNING: XTOL TEST SATISFIED"); + if (stp == stpmax && f <= ftest && g <= gtest) + { + strcpy(task, "WARNING: STP = STPMAX"); } - if (stp == stpmax && f <= ftest && g <= gtest) { - strcpy(task, "WARNING: STP = STPMAX"); + if (stp == stpmin && (f > ftest || g >= gtest)) + { + strcpy(task, "WARNING: STP = STPMIN"); } - if (stp == stpmin && (f > ftest || g >= gtest)) { - strcpy(task, "WARNING: STP = STPMIN"); + + // c Test for convergence. + + if (f <= ftest && std::abs(g) <= gtol * (-ginit)) + { + strcpy(task, "CONVERGENCE"); + // strcpy(task, "CONVERGENCE", 11); + } + + // c Test for termination. + + if (strncmp(task, "WARN", 4) == 0 || strncmp(task, "CONV", 4) == 0) + { + goto L10; + } + + // c A modified function is used to predict the step during the + // c first stage if a lower function value has been obtained but + // c the decrease is not sufficient. + + if (stage == 1 && f <= fx && f > ftest) + { + + // c Define the modified function and derivative values. + + fm = f - stp * gtest; + fxm = fx - stx * gtest; + fym = fy - sty * gtest; + gm = g - gtest; + gxm = gx - gtest; + gym = gy - gtest; + + // c Call dcstep to update stx, sty, and to compute the new step. + + dcstep(stx, fxm, gxm, sty, fym, gym, stp, fm, gm, brackt, stmin, stmax); + + // c Reset the function and derivative values for f. + + fx = fxm + stx * gtest; + fy = fym + sty * gtest; + gx = gxm + gtest; + gy = gym + gtest; } + else + { -// c Test for convergence. + // c Call dcstep to update stx, sty, and to compute the new step. - if (f <= ftest && std::abs(g) <= gtol * (-ginit)) { - strcpy(task, "CONVERGENCE"); - // strcpy(task, "CONVERGENCE", 11); - } + dcstep(stx, fx, gx, sty, fy, gy, stp, f, g, brackt, stmin, stmax); + } + // c Decide if a bisection step is needed. + if (brackt) + { + if (std::abs(sty - stx) >= p66 * width1) + stp = stx + p5 * (sty - stx); + width1 = width; + width = std::abs(sty - stx); + } + // c Set the minimum and maximum steps allowed for stp. -// c Test for termination. + if (brackt) + { + stmin = std::min(stx, sty); + stmax = std::max(stx, sty); + } + else + { + stmin = stp + xtrapl * (stp - stx); + stmax = stp + xtrapu * (stp - stx); + } - if (strncmp(task, "WARN", 4) == 0 || strncmp(task, "CONV", 4) == 0) { - goto L10; + // c Force the step to be within the bounds stpmax and stpmin. + stp = std::max(stp, stpmin); + stp = std::min(stp, stpmax); + // c If further progress is not possible, let stp be the best + // c point obtained during the search. + if ((brackt && (stp <= stmin || stp >= stmax)) || (brackt && stmax - stmin <= xtol * stmax)) + { + stp = stx; } + // c Obtain another function and derivative. -// c A modified function is used to predict the step during the -// c first stage if a lower function value has been obtained but -// c the decrease is not sufficient. - - if (stage == 1 && f <= fx && f > ftest) { - -// c Define the modified function and derivative values. - - fm = f - stp * gtest; - fxm = fx - stx * gtest; - fym = fy - sty * gtest; - gm = g - gtest; - gxm = gx - gtest; - gym = gy - gtest; - -// c Call dcstep to update stx, sty, and to compute the new step. - - dcstep(stx, fxm, gxm, sty, fym, gym, stp, fm, gm, brackt, stmin, stmax); - -// c Reset the function and derivative values for f. - - fx = fxm + stx*gtest; - fy = fym + sty*gtest; - gx = gxm + gtest; - gy = gym + gtest; - } - else { - -// c Call dcstep to update stx, sty, and to compute the new step. - - dcstep(stx, fx, gx, sty, fy, gy, stp, f, g, brackt, stmin, stmax); - } -// c Decide if a bisection step is needed. - if (brackt) { - if (std::abs(sty - stx) >= p66 * width1) stp = stx + p5 * (sty - stx); - width1 = width; - width = std::abs(sty-stx); - } -// c Set the minimum and maximum steps allowed for stp. - - if (brackt) { - stmin = std::min(stx, sty); - stmax = std::max(stx, sty); - } - else { - stmin = stp + xtrapl*(stp-stx); - stmax = stp + xtrapu*(stp-stx); - } - -// c Force the step to be within the bounds stpmax and stpmin. - stp = std::max(stp,stpmin); - stp = std::min(stp,stpmax); -// c If further progress is not possible, let stp be the best -// c point obtained during the search. - if ((brackt && (stp <= stmin || stp >= stmax)) || (brackt && stmax - stmin <= xtol * stmax)) { - stp = stx; - } -// c Obtain another function and derivative. - - strcpy(task, "FG"); + strcpy(task, "FG"); L10: -// c Save local variables. - if (brackt) { - isave[1] = 1; + // c Save local variables. + if (brackt) + { + isave[1] = 1; } - else { - isave[1] = 0; + else + { + isave[1] = 0; } isave[2] = stage; dsave[1] = ginit; @@ -372,273 +416,316 @@ int dcsrch(double &stp, double &f, double &g, double &ftol, double >ol, double return 0; } -/* Subroutine */ void dcstep(double &stx, double &fx, double &dx, - double &sty, double &fy, double &dy, double &stp, - double &fp, double &dp, bool &brackt, double &stpmin, - double &stpmax) +/* Subroutine */ void dcstep(double& stx, + double& fx, + double& dx, + double& sty, + double& fy, + double& dy, + double& stp, + double& fp, + double& dp, + bool& brackt, + double& stpmin, + double& stpmax) { -// c ********** -// c -// c Subroutine dcstep -// c -// c This subroutine computes a safeguarded step for a search -// c procedure and updates an interval that contains a step that -// c satisfies a sufficient decrease and a curvature condition. -// c -// c The parameter stx contains the step with the least function -// c value. If brackt is set to .true. then a minimizer has -// c been bracketed in an interval with endpoints stx and sty. -// c The parameter stp contains the current step. -// c The subroutine assumes that if brackt is set to .true. then -// c -// c min(stx,sty) < stp < max(stx,sty), -// c -// c and that the derivative at stx is negative in the direction -// c of the step. -// c -// c The subroutine statement is -// c -// c subroutine dcstep(stx,fx,dx,sty,fy,dy,stp,fp,dp,brackt, -// c stpmin,stpmax) -// c -// c where -// c -// c stx is a double precision variable. -// c On entry stx is the best step obtained so far and is an -// c endpoint of the interval that contains the minimizer. -// c On exit stx is the updated best step. -// c -// c fx is a double precision variable. -// c On entry fx is the function at stx. -// c On exit fx is the function at stx. -// c -// c dx is a double precision variable. -// c On entry dx is the derivative of the function at -// c stx. The derivative must be negative in the direction of -// c the step, that is, dx and stp - stx must have opposite -// c signs. -// c On exit dx is the derivative of the function at stx. -// c -// c sty is a double precision variable. -// c On entry sty is the second endpoint of the interval that -// c contains the minimizer. -// c On exit sty is the updated endpoint of the interval that -// c contains the minimizer. -// c -// c fy is a double precision variable. -// c On entry fy is the function at sty. -// c On exit fy is the function at sty. -// c -// c dy is a double precision variable. -// c On entry dy is the derivative of the function at sty. -// c On exit dy is the derivative of the function at the exit sty. -// c -// c stp is a double precision variable. -// c On entry stp is the current step. If brackt is set to .true. -// c then on input stp must be between stx and sty. -// c On exit stp is a new trial step. -// c -// c fp is a double precision variable. -// c On entry fp is the function at stp -// c On exit fp is unchanged. -// c -// c dp is a double precision variable. -// c On entry dp is the the derivative of the function at stp. -// c On exit dp is unchanged. -// c -// c brackt is an logical variable. -// c On entry brackt specifies if a minimizer has been bracketed. -// c Initially brackt must be set to .false. -// c On exit brackt specifies if a minimizer has been bracketed. -// c When a minimizer is bracketed brackt is set to .true. -// c -// c stpmin is a double precision variable. -// c On entry stpmin is a lower bound for the step. -// c On exit stpmin is unchanged. -// c -// c stpmax is a double precision variable. -// c On entry stpmax is an upper bound for the step. -// c On exit stpmax is unchanged. -// c -// c MINPACK-1 Project. June 1983 -// c Argonne National Laboratory. -// c Jorge J. More' and David J. Thuente. -// c -// c MINPACK-2 Project. November 1993. -// c Argonne National Laboratory and University of Minnesota. -// c Brett M. Averick and Jorge J. More'. -// c -// c ********** - double zero = 0.; - double p66 = 0.66; - double two = 2.; - double three = 3.; - - double gamma, p, q, r, s, sgnd, stpc, stpf, stpq, theta; - - sgnd = dp*(dx/std::abs(dx)); - -// c First case: A higher function value. The minimum is bracketed. -// c If the cubic step is closer to stx than the quadratic step, the -// c cubic step is taken, otherwise the average of the cubic and -// c quadratic steps is taken. - - if (fp > fx) { - theta = three*(fx-fp)/(stp-stx) + dx + dp; - double temps = std::max(std::abs(theta),std::abs(dx)); // get max(std::abs(theta),std::abs(dx),std::abs(dp)) - s = std::max(temps,std::abs(dp)); - gamma = s*sqrt(pow(theta/s, 2)-(dx/s)*(dp/s)); - if (stp < stx) gamma = -gamma; - p = (gamma-dx) + theta; - q = ((gamma-dx)+gamma) + dp; - r = p/q; - stpc = stx + r*(stp-stx); - stpq = stx + ((dx/((fx-fp)/(stp-stx)+dx))/two)*(stp-stx); - if (std::abs(stpc-stx) < std::abs(stpq-stx)) { - stpf = stpc; - } - else { - stpf = stpc + (stpq-stpc)/two; - } - brackt = true; - } - -// c Second case: A lower function value and derivatives of opposite -// c sign. The minimum is bracketed. If the cubic step is farther from -// c stp than the secant step, the cubic step is taken, otherwise the -// c secant step is taken. - - else if (sgnd < zero) { - theta = three*(fx-fp)/(stp-stx) + dx + dp; - double temps = std::max(std::abs(theta),std::abs(dx)); // get max(std::abs(theta),std::abs(dx),std::abs(dp)) - s = std::max(temps,std::abs(dp)); - gamma = s*sqrt(pow(theta/s, 2)-(dx/s)*(dp/s)); - if (stp > stx) gamma = -gamma; - p = (gamma-dp) + theta; - q = ((gamma-dp)+gamma) + dx; - r = p/q; - stpc = stp + r*(stx-stp); - stpq = stp + (dp/(dp-dx))*(stx-stp); - if (std::abs(stpc-stp) > std::abs(stpq-stp)) { - stpf = stpc; - } - else { - stpf = stpq; - } - brackt = true; - } - -// c Third case: A lower function value, derivatives of the same sign, -// c and the magnitude of the derivative decreases. - - else if (std::abs(dp) < std::abs(dx)) { -// c The cubic step is computed only if the cubic tends to infinity -// c in the direction of the step or if the minimum of the cubic -// c is beyond stp. Otherwise the cubic step is defined to be the -// c secant step. - theta = three*(fx-fp)/(stp-stx) + dx + dp; - double temps = std::max(std::abs(theta),std::abs(dx)); // get max(std::abs(theta),std::abs(dx),std::abs(dp)) - s = std::max(temps,std::abs(dp)); -// c The case gamma = 0 only arises if the cubic does not tend -// c to infinity in the direction of the step. - gamma = s*sqrt(std::max(zero,pow(theta/s, 2)-(dx/s)*(dp/s))); - if (stp > stx) gamma = -gamma; - p = (gamma-dp) + theta; - q = (gamma+(dx-dp)) + gamma; - r = p/q; - if (r < zero && gamma != zero) { - stpc = stp + r*(stx-stp); - } - else if (stp > stx) { - stpc = stpmax; - } - else { - stpc = stpmin; - } - stpq = stp + (dp/(dp-dx))*(stx-stp); - - if (brackt) { -// c A minimizer has been bracketed. If the cubic step is -// c closer to stp than the secant step, the cubic step is -// c taken, otherwise the secant step is taken. - if (std::abs(stpc-stp) < std::abs(stpq-stp)) { - stpf = stpc; - } - else { - stpf = stpq; - } - if (stp > stx) { - stpf = std::min(stp+p66*(sty-stp),stpf); - } - else { - stpf = std::max(stp+p66*(sty-stp),stpf); - } - } - else { -// c A minimizer has not been bracketed. If the cubic step is -// c farther from stp than the secant step, the cubic step is -// c taken, otherwise the secant step is taken. - if (std::abs(stpc-stp) > std::abs(stpq-stp)) { - stpf = stpc; - } - else { - stpf = stpq; - } - stpf = std::min(stpmax,stpf); - stpf = std::max(stpmin,stpf); - } - } -// c Fourth case: A lower function value, derivatives of the same sign, -// c and the magnitude of the derivative does not decrease. If the -// c minimum is not bracketed, the step is either stpmin or stpmax, -// c otherwise the cubic step is taken. - else { - if (brackt) { - theta = three*(fp-fy)/(sty-stp) + dy + dp; - double temps = std::max(std::abs(theta),std::abs(dy)); // get max(std::abs(theta),std::abs(dy),std::abs(dp)) - s = std::max(temps,std::abs(dp)); - gamma = s*sqrt(pow(theta/s,2)-(dy/s)*(dp/s)); - if (stp > sty) gamma = -gamma; - p = (gamma-dp) + theta; - q = ((gamma-dp)+gamma) + dy; - r = p/q; - stpc = stp + r*(sty-stp); - stpf = stpc; - } - else if (stp > stx) { - stpf = stpmax; - } - else { - stpf = stpmin; - } - } -// c Update the interval which contains a minimizer. - if (fp > fx) { - sty = stp; - fy = fp; - dy = dp; - } - else { - if (sgnd < zero) { - sty = stx; - fy = fx; - dy = dx; - } - stx = stp; - fx = fp; - dx = dp; - } -// c Compute the new step. - stp = stpf; + // c ********** + // c + // c Subroutine dcstep + // c + // c This subroutine computes a safeguarded step for a search + // c procedure and updates an interval that contains a step that + // c satisfies a sufficient decrease and a curvature condition. + // c + // c The parameter stx contains the step with the least function + // c value. If brackt is set to .true. then a minimizer has + // c been bracketed in an interval with endpoints stx and sty. + // c The parameter stp contains the current step. + // c The subroutine assumes that if brackt is set to .true. then + // c + // c min(stx,sty) < stp < max(stx,sty), + // c + // c and that the derivative at stx is negative in the direction + // c of the step. + // c + // c The subroutine statement is + // c + // c subroutine dcstep(stx,fx,dx,sty,fy,dy,stp,fp,dp,brackt, + // c stpmin,stpmax) + // c + // c where + // c + // c stx is a double precision variable. + // c On entry stx is the best step obtained so far and is an + // c endpoint of the interval that contains the minimizer. + // c On exit stx is the updated best step. + // c + // c fx is a double precision variable. + // c On entry fx is the function at stx. + // c On exit fx is the function at stx. + // c + // c dx is a double precision variable. + // c On entry dx is the derivative of the function at + // c stx. The derivative must be negative in the direction of + // c the step, that is, dx and stp - stx must have opposite + // c signs. + // c On exit dx is the derivative of the function at stx. + // c + // c sty is a double precision variable. + // c On entry sty is the second endpoint of the interval that + // c contains the minimizer. + // c On exit sty is the updated endpoint of the interval that + // c contains the minimizer. + // c + // c fy is a double precision variable. + // c On entry fy is the function at sty. + // c On exit fy is the function at sty. + // c + // c dy is a double precision variable. + // c On entry dy is the derivative of the function at sty. + // c On exit dy is the derivative of the function at the exit sty. + // c + // c stp is a double precision variable. + // c On entry stp is the current step. If brackt is set to .true. + // c then on input stp must be between stx and sty. + // c On exit stp is a new trial step. + // c + // c fp is a double precision variable. + // c On entry fp is the function at stp + // c On exit fp is unchanged. + // c + // c dp is a double precision variable. + // c On entry dp is the the derivative of the function at stp. + // c On exit dp is unchanged. + // c + // c brackt is an logical variable. + // c On entry brackt specifies if a minimizer has been bracketed. + // c Initially brackt must be set to .false. + // c On exit brackt specifies if a minimizer has been bracketed. + // c When a minimizer is bracketed brackt is set to .true. + // c + // c stpmin is a double precision variable. + // c On entry stpmin is a lower bound for the step. + // c On exit stpmin is unchanged. + // c + // c stpmax is a double precision variable. + // c On entry stpmax is an upper bound for the step. + // c On exit stpmax is unchanged. + // c + // c MINPACK-1 Project. June 1983 + // c Argonne National Laboratory. + // c Jorge J. More' and David J. Thuente. + // c + // c MINPACK-2 Project. November 1993. + // c Argonne National Laboratory and University of Minnesota. + // c Brett M. Averick and Jorge J. More'. + // c + // c ********** + double zero = 0.; + double p66 = 0.66; + double two = 2.; + double three = 3.; + + double gamma, p, q, r, s, sgnd, stpc, stpf, stpq, theta; + + sgnd = dp * (dx / std::abs(dx)); + + // c First case: A higher function value. The minimum is bracketed. + // c If the cubic step is closer to stx than the quadratic step, the + // c cubic step is taken, otherwise the average of the cubic and + // c quadratic steps is taken. + + if (fp > fx) + { + theta = three * (fx - fp) / (stp - stx) + dx + dp; + double temps = std::max(std::abs(theta), std::abs(dx)); // get max(std::abs(theta),std::abs(dx),std::abs(dp)) + s = std::max(temps, std::abs(dp)); + gamma = s * sqrt(pow(theta / s, 2) - (dx / s) * (dp / s)); + if (stp < stx) + gamma = -gamma; + p = (gamma - dx) + theta; + q = ((gamma - dx) + gamma) + dp; + r = p / q; + stpc = stx + r * (stp - stx); + stpq = stx + ((dx / ((fx - fp) / (stp - stx) + dx)) / two) * (stp - stx); + if (std::abs(stpc - stx) < std::abs(stpq - stx)) + { + stpf = stpc; + } + else + { + stpf = stpc + (stpq - stpc) / two; + } + brackt = true; + } + + // c Second case: A lower function value and derivatives of opposite + // c sign. The minimum is bracketed. If the cubic step is farther from + // c stp than the secant step, the cubic step is taken, otherwise the + // c secant step is taken. + + else if (sgnd < zero) + { + theta = three * (fx - fp) / (stp - stx) + dx + dp; + double temps = std::max(std::abs(theta), std::abs(dx)); // get max(std::abs(theta),std::abs(dx),std::abs(dp)) + s = std::max(temps, std::abs(dp)); + gamma = s * sqrt(pow(theta / s, 2) - (dx / s) * (dp / s)); + if (stp > stx) + gamma = -gamma; + p = (gamma - dp) + theta; + q = ((gamma - dp) + gamma) + dx; + r = p / q; + stpc = stp + r * (stx - stp); + stpq = stp + (dp / (dp - dx)) * (stx - stp); + if (std::abs(stpc - stp) > std::abs(stpq - stp)) + { + stpf = stpc; + } + else + { + stpf = stpq; + } + brackt = true; + } + + // c Third case: A lower function value, derivatives of the same sign, + // c and the magnitude of the derivative decreases. + + else if (std::abs(dp) < std::abs(dx)) + { + // c The cubic step is computed only if the cubic tends to infinity + // c in the direction of the step or if the minimum of the cubic + // c is beyond stp. Otherwise the cubic step is defined to be the + // c secant step. + theta = three * (fx - fp) / (stp - stx) + dx + dp; + double temps = std::max(std::abs(theta), std::abs(dx)); // get max(std::abs(theta),std::abs(dx),std::abs(dp)) + s = std::max(temps, std::abs(dp)); + // c The case gamma = 0 only arises if the cubic does not tend + // c to infinity in the direction of the step. + gamma = s * sqrt(std::max(zero, pow(theta / s, 2) - (dx / s) * (dp / s))); + if (stp > stx) + gamma = -gamma; + p = (gamma - dp) + theta; + q = (gamma + (dx - dp)) + gamma; + r = p / q; + if (r < zero && gamma != zero) + { + stpc = stp + r * (stx - stp); + } + else if (stp > stx) + { + stpc = stpmax; + } + else + { + stpc = stpmin; + } + stpq = stp + (dp / (dp - dx)) * (stx - stp); + + if (brackt) + { + // c A minimizer has been bracketed. If the cubic step is + // c closer to stp than the secant step, the cubic step is + // c taken, otherwise the secant step is taken. + if (std::abs(stpc - stp) < std::abs(stpq - stp)) + { + stpf = stpc; + } + else + { + stpf = stpq; + } + if (stp > stx) + { + stpf = std::min(stp + p66 * (sty - stp), stpf); + } + else + { + stpf = std::max(stp + p66 * (sty - stp), stpf); + } + } + else + { + // c A minimizer has not been bracketed. If the cubic step is + // c farther from stp than the secant step, the cubic step is + // c taken, otherwise the secant step is taken. + if (std::abs(stpc - stp) > std::abs(stpq - stp)) + { + stpf = stpc; + } + else + { + stpf = stpq; + } + stpf = std::min(stpmax, stpf); + stpf = std::max(stpmin, stpf); + } + } + // c Fourth case: A lower function value, derivatives of the same sign, + // c and the magnitude of the derivative does not decrease. If the + // c minimum is not bracketed, the step is either stpmin or stpmax, + // c otherwise the cubic step is taken. + else + { + if (brackt) + { + theta = three * (fp - fy) / (sty - stp) + dy + dp; + double temps + = std::max(std::abs(theta), std::abs(dy)); // get max(std::abs(theta),std::abs(dy),std::abs(dp)) + s = std::max(temps, std::abs(dp)); + gamma = s * sqrt(pow(theta / s, 2) - (dy / s) * (dp / s)); + if (stp > sty) + gamma = -gamma; + p = (gamma - dp) + theta; + q = ((gamma - dp) + gamma) + dy; + r = p / q; + stpc = stp + r * (sty - stp); + stpf = stpc; + } + else if (stp > stx) + { + stpf = stpmax; + } + else + { + stpf = stpmin; + } + } + // c Update the interval which contains a minimizer. + if (fp > fx) + { + sty = stp; + fy = fp; + dy = dp; + } + else + { + if (sgnd < zero) + { + sty = stx; + fy = fx; + dy = dx; + } + stx = stp; + fx = fp; + dx = dp; + } + // c Compute the new step. + stp = stpf; } -void Opt_DCsrch::dcSrch( - double &f, - double &g, - double &rstp, - char *rtask -) +void Opt_DCsrch::dcSrch(double& f, double& g, double& rstp, char* rtask) { - dcsrch(rstp, f, g, ftol, gtol, xtol, rtask, stpmin, stpmax, this->isave, this->dsave); + dcsrch(rstp, + f, + g, + this->ftol_, + this->gtol_, + this->xtol_, + rtask, + this->stpmin_, + this->stpmax_, + this->isave_, + this->dsave_); } -} \ No newline at end of file +} // namespace ModuleBase \ No newline at end of file diff --git a/source/module_base/opt_DCsrch.h b/source/module_base/opt_DCsrch.h index 569f85af36..6432833350 100644 --- a/source/module_base/opt_DCsrch.h +++ b/source/module_base/opt_DCsrch.h @@ -2,91 +2,89 @@ #define OPT_DCSRCH_H #include + #include "constants.h" namespace ModuleBase { -// -// A interface of line search -// +/** + * @brief A interface to line search + * + */ class Opt_DCsrch { -public: - Opt_DCsrch() - { - this->isave = new int[3]; - this->dsave = new double[14]; - } - ~Opt_DCsrch() - { - if (this->isave != NULL) delete[] this->isave; - if (this->dsave != NULL) delete[] this->dsave; - } + public: + Opt_DCsrch() + { + this->isave_ = new int[3]; + this->dsave_ = new double[14]; + } + ~Opt_DCsrch() + { + delete[] this->isave_; + delete[] this->dsave_; + } - // - // Reset following parameters. - // ftol: nonnegative tolerance for the sufficient decrease condition. - // gtol: nonnegative tolerance for the curvature condition. - // xtol: nonnegative relative tolerance for an acceptable step. - // The subroutine exits with a warning if the relative difference between sty and stx is less than xtol. - // stpmin: nonnegative lower bound for the step. - // stpmax: nonnegative upper bound for the step. - // - // The default setting in PROFESS is - // TN ftol = 1e-4 gtol = 2e-1 - // CG ftol = 1e-4 gtol = 1e-2 - // BFGS ftol = 1e-4 gtol = 2e-1 - // - void set_paras( - double ftol=1e-4, - double gtol=2e-1, - double xtol=1e-12, - double stpmin=0., - double stpmax=ModuleBase::PI - ) - { - this->ftol = ftol; - this->gtol = gtol; - this->xtol = xtol; - this->stpmin = stpmin; - this->stpmax = stpmax; - } + // + // + // + /** + * @brief Reset following parameters. + * The default setting in PROFESS is + * TN ftol = 1e-4 gtol = 2e-1 + * CG ftol = 1e-4 gtol = 1e-2 + * BFGS ftol = 1e-4 gtol = 2e-1 + * + * @param ftol nonnegative tolerance for the sufficient decrease condition. + * @param gtol nonnegative tolerance for the curvature condition. + * @param xtol nonnegative relative tolerance for an acceptable step. + * The subroutine exits with a warning if the relative difference between sty and stx is less than xtol. + * @param stpmin nonnegative lower bound for the step. + * @param stpmax nonnegative upper bound for the step. + */ + void set_paras(double ftol = 1e-4, + double gtol = 2e-1, + double xtol = 1e-12, + double stpmin = 0., + double stpmax = ModuleBase::PI) + { + this->ftol_ = ftol; + this->gtol_ = gtol; + this->xtol_ = xtol; + this->stpmin_ = stpmin; + this->stpmax_ = stpmax; + } - // - // Interface of dcsrch, finding the optimal step length with line search. - // Input: - // f is the value of the function at x on initial entry. - // On subsequent entries f is the value of the function at x + stp * d. - // g is the derivative of the function at 0 on initial entry. - // On subsequent entries g is the derivative of the function at x + stp * d. - // Output: - // rstp is the optimized step length, assert the initial value is larger than zero. - // rtask is a character variable of length at least 60. - // On initial entry task must be set to 'START'. - // On exit task indicates the required action: - // If task(1:2) = 'FG' then evaluate the function and derivative at stp and call dcsrch again. - // If task(1:4) = 'CONV' then the search is successful. - // If task(1:4) = 'WARN' then the subroutine is not able to satisfy the convergence conditions. - // The exit value of stp contains the best point found during the search. - // If task(1:5) = 'ERROR' then there is an error in the input arguments. - // - void dcSrch( - double &f, - double &g, - double &rstp, - char *rtask - ); + /** + * @brief Interface to dcsrch, finding the optimal step length with line search. + * + * @param f the value of the function at x on initial entry. + * On subsequent entries f is the value of the function at x + stp * d. + * @param g the derivative of the function at 0 on initial entry. + * On subsequent entries g is the derivative of the function at x + stp * d. + * @param rstp the optimized step length, assert the initial value is larger than zero. + * @param rtask a character variable of length at least 60. + * On initial entry task must be set to 'START'. + * On exit task indicates the required action: + * If task(1:2) = 'FG' then evaluate the function and derivative at stp and call dcsrch again. + * If task(1:4) = 'CONV' then the search is successful. + * If task(1:4) = 'WARN' then the subroutine is not able to satisfy the convergence conditions. + * The exit value of stp contains the best point found during the search. + * If task(1:5) = 'ERROR' then there is an error in the input arguments. + */ + void dcSrch(double& f, double& g, double& rstp, char* rtask); -private: - double ftol = 1e-4; // nonnegative tolerance for the sufficient decrease condition. - double gtol = 2e-1; // nonnegative tolerance for the curvature condition. - double xtol = 1e-12; // nonnegative relative tolerance for an acceptable step. The subroutine exits with a warning if the relative difference between sty and stx is less than xtol. - double stpmin = 0.; // nonnegative lower bound for the step. - double stpmax = ModuleBase::PI; // nonnegative upper bound for the step. - int *isave = NULL; // an integer work array of dimension 2. - double *dsave = NULL; // a double precision work array of dimension 13. + private: + double ftol_ = 1e-4; // nonnegative tolerance for the sufficient decrease condition. + double gtol_ = 2e-1; // nonnegative tolerance for the curvature condition. + double xtol_ = 1e-12; // nonnegative relative tolerance for an acceptable step. The subroutine exits with a warning + // if the relative difference between sty and stx is less than xtol. + double stpmin_ = 0.; // nonnegative lower bound for the step. + double stpmax_ = ModuleBase::PI; // nonnegative upper bound for the step. + int* isave_ = nullptr; // an integer work array of dimension 2. + double* dsave_ = nullptr; // a double precision work array of dimension 13. }; -} +} // namespace ModuleBase #endif \ No newline at end of file diff --git a/source/module_base/opt_TN.hpp b/source/module_base/opt_TN.hpp index a8a62ec898..5abcc53be8 100644 --- a/source/module_base/opt_TN.hpp +++ b/source/module_base/opt_TN.hpp @@ -1,182 +1,183 @@ #ifndef OPT_TN_H #define OPT_TN_H -#include "./opt_CG.h" #include -// #include -// #include + +#include "./opt_CG.h" namespace ModuleBase { -// -// A class designed to deal with optimization problems with TN method. -// At each step, the optimization direction d is determined by roughly -// solving linear equation Hd=-g, where H is Hessian matrix of f(x), and g is the gradient df(x)/dx. -// In this section, we get Hd by interpolation, and solve Hd=-g with CG method. -// We set three truncated conditions: -// 1) the residual of CG method has decreased more than 90%; -// 2) the number of CG iteration is more than 50; -// 3) the residual of CG method doesn't decrease and the CG iteration is larger than 9. -// +/** + * @brief A class designed to deal with optimization problems with Truncated-Newton (TN) method. + * At each step, the optimization direction d is determined by roughly + * solving linear equation Hd=-g, where H is Hessian matrix of f(x), and g is the gradient df(x)/dx. + * In this section, we get Hd by interpolation, and solve Hd=-g with CG method. + * We set three truncated conditions: + * 1) the residual of CG method has decreased more than 90%; + * 2) the number of CG iteration is more than 50; + * 3) the residual of CG method doesn't decrease and the CG iteration is larger than 9. + * @author sunliang + */ class Opt_TN { -public: - Opt_TN() + public: + Opt_TN() { - this->machPrec = std::numeric_limits::epsilon(); // get machine precise + this->mach_prec_ = std::numeric_limits::epsilon(); // get machine precise } - ~Opt_TN() {}; - - // - // Allocate space for arrays in cg. - // - void allocate( - int nx // length of the solution array x - ) + ~Opt_TN(){}; + + /** + * @brief Allocate the space for the arrays in cg_. + * + * @param nx length of the solution array x + */ + void allocate(int nx) { - this->nx = nx; - this->cg.allocate(this->nx); + this->nx_ = nx; + this->cg_.allocate(this->nx_); } - - void setPara( - double dV - ) + + void set_para(double dV) { - this->dV = dV; - this->cg.setPara(this->dV); + this->dV_ = dV; + this->cg_.set_para(this->dV_); } - // - // Refresh the class. - // If nx changes, reallocate space in cg. - // - void refresh( - int nx_new=0 // length of new x, default 0 means the length doesn't change - ) + /** + * @brief Refresh the class. + * If nx changes, reallocate space in cg_. + * + * @param nx_new length of new x, default 0 means the length doesn't change + */ + void refresh(int nx_new = 0) { - this->iter = 0; - if (nx_new != 0) this->nx = nx_new; - this->cg.refresh(nx_new); + this->iter_ = 0; + if (nx_new != 0) + this->nx_ = nx_new; + this->cg_.refresh(nx_new); } template void next_direct( - double *px, // current x - double *pgradient, // df(x)/dx - int &flag, // record which truncated condition was triggered, 0 for cond.1, 1 for cond.2, and 2 for cond.3 - double *rdirect, // next optimization direction - T *t, // point of class T, which contains the gradient function - void (T::*p_calGradient)(double *ptemp_x, double *rtemp_gradient) // a function point, which calculates the gradient at provided x - ); - - int get_iter() {return this->iter;} - - // void ModuleBase::GlobalFunc::ZEROS(double *x, int n) - // { - // for (int i = 0; i < n; ++i) x[i] =0; - // } -private: - Opt_CG cg; - double dV = 1.; - - int nx = 0; // length of the solution array x - int iter = 0; // number of the iteration - double machPrec = 0.; // machine precise - - double inner_product(double *pa, double *pb, int length) + double* px, // current x + double* pgradient, // df(x)/dx + int& flag, // record which truncated condition was triggered, 0 for cond.1, 1 for cond.2, and 2 for cond.3 + double* rdirect, // next optimization direction + T* t, // point of class T, which contains the gradient function + void (T::*p_calGradient)( + double* ptemp_x, + double* rtemp_gradient) // a function point, which calculates the gradient at provided x + ); + + int get_iter() + { + return this->iter_; + } + + private: + Opt_CG cg_; + double dV_ = 1.; + + int nx_ = 0; // length of the solution array x + int iter_ = 0; // number of the iteration + double mach_prec_ = 0.; // machine precision + + double inner_product(double* pa, double* pb, int length) { - double innerproduct = 0.; - for (int i = 0; i < length; ++i) innerproduct += pa[i] * pb[i]; - innerproduct *= this->dV; + double innerproduct = BlasConnector::dot(length, pa, 1, pb, 1); + innerproduct *= this->dV_; return innerproduct; } - // - // Get epsilon used in interpolation. - // epsilon = 2*sqrt(machPrec) * (1+|x|) / |d|. - // || means modulu. - // - double get_epsilon(double *px, double *pcgDirect) + /** + * @brief Get epsilon used in interpolation. + * epsilon = 2*sqrt(mach_prec_) * (1+|x|) / |d|. + * || means modulu. + * @param px x + * @param pcg_direction the direction of cg_ + * @return epsilon + */ + double get_epsilon(double* px, double* pcg_direction) { double epsilon = 0.; - double xx = this->inner_product(px, px, this->nx); + double xx = this->inner_product(px, px, this->nx_); Parallel_Reduce::reduce_all(xx); - double dd = this->inner_product(pcgDirect, pcgDirect, this->nx); + double dd = this->inner_product(pcg_direction, pcg_direction, this->nx_); Parallel_Reduce::reduce_all(dd); - epsilon = 2 * sqrt(this->machPrec) * (1 + sqrt(xx)) / sqrt(dd); - // epsilon = 2 * sqrt(this->machPrec) * (1 + sqrt(this->inner_product(px, px, this->nx))) - // / sqrt(this->inner_product(pcgDirect, pcgDirect, this->nx)); + epsilon = 2 * sqrt(this->mach_prec_) * (1 + sqrt(xx)) / sqrt(dd); + // epsilon = 2 * sqrt(this->mach_prec_) * (1 + sqrt(this->inner_product(px, px, this->nx_))) + // / sqrt(this->inner_product(pcg_direction, pcg_direction, this->nx_)); return epsilon; } }; - -// -// Get next direction d with TN method. -// Input: -// px: current x. -// pgradient: df(x)/dx. -// t: point of class T, which contains the gradient function. -// (T::*p_calGradient)(double *px, double *rgradient): a function point, which calculates gradient at provided x. -// Output: -// flag: record which truncated condition was triggered, 0 for cond.1, 1 for cond.2, and 2 for cond.3. -// rdirect: next optimization direction. -// +/** + * @brief Get the next direction d with TN method. + * + * @tparam T for example, ESolver_OF + * @param [in] px current x. + * @param [in] pgradient df(x)/dx. + * @param [out] flag record which truncated condition was triggered, 0 for cond.1, 1 for cond.2, and 2 for cond.3. + * @param [out] rdirect next optimization direction. + * @param [in] t pointer of class T, which contains the gradient function. + * @param [in] p_calGradient a function pointer, which calculates gradient at provided x. + */ template -void Opt_TN::next_direct( - double *px, - double *pgradient, - int &flag, - double *rdirect, - T *t, - void (T::*p_calGradient)(double *px, double *rgradient) -) +void Opt_TN::next_direct(double* px, + double* pgradient, + int& flag, + double* rdirect, + T* t, + void (T::*p_calGradient)(double* px, double* rgradient)) { // initialize arrays and parameters - ModuleBase::GlobalFunc::ZEROS(rdirect, this->nx); // very important - - double *minus_gradient = new double[this->nx]; // b=-g, which will be used in CG - double *temp_x = new double[this->nx]; // temp_x = x + step * cg_direct, used in interpolation - double *temp_gradient = new double[this->nx]; // df(temp_x)/dx - double *cg_direct = new double[this->nx]; // rdirect += cg_alpha * cg_direct at each step - double *temp_Hcgd = new double[this->nx]; // Hessian * cg_direct - for (int i = 0; i < this->nx; ++i) + ModuleBase::GlobalFunc::ZEROS(rdirect, this->nx_); // very important + + double* minus_gradient = new double[this->nx_]; // b=-g, which will be used in CG + double* temp_x = new double[this->nx_]; // temp_x = x + step * cg_direct, used in interpolation + double* temp_gradient = new double[this->nx_]; // df(temp_x)/dx + double* cg_direct = new double[this->nx_]; // rdirect += cg_alpha * cg_direct at each step + double* temp_Hcgd = new double[this->nx_]; // Hessian * cg_direct + for (int i = 0; i < this->nx_; ++i) { - minus_gradient[i] = - pgradient[i]; + minus_gradient[i] = -pgradient[i]; } - ModuleBase::GlobalFunc::ZEROS(cg_direct, this->nx); - ModuleBase::GlobalFunc::ZEROS(temp_x, this->nx); - ModuleBase::GlobalFunc::ZEROS(temp_gradient, this->nx); - ModuleBase::GlobalFunc::ZEROS(temp_Hcgd, this->nx); + ModuleBase::GlobalFunc::ZEROS(cg_direct, this->nx_); + ModuleBase::GlobalFunc::ZEROS(temp_x, this->nx_); + ModuleBase::GlobalFunc::ZEROS(temp_gradient, this->nx_); + ModuleBase::GlobalFunc::ZEROS(temp_Hcgd, this->nx_); - cg.refresh(0, minus_gradient); + cg_.refresh(0, minus_gradient); int cg_iter = 0; int cg_ifPD = 0; - double epsilon = 0.; // step length in interpolation - double cg_alpha = 0.; // step length got by CG + double epsilon = 0.; // step length in interpolation + double cg_alpha = 0.; // step length got by CG double init_residual = 0.; // initial residual of CG double last_residual = 0.; // last residual of CG double curr_residual = 0.; // current residual of CG - while(true) + while (true) { - cg.next_direct(temp_Hcgd, 0, cg_direct); + cg_.next_direct(temp_Hcgd, 0, cg_direct); // get temp_Hcgd with interpolation // Hcgd = (df(temp_x)/dx - df(x)/x) / epsilon, where temp_x = x + step * cg_direct epsilon = this->get_epsilon(px, cg_direct); // epsilon = 1e-9; - for (int i = 0; i < this->nx; ++i) temp_x[i] = px[i] + epsilon * cg_direct[i]; + for (int i = 0; i < this->nx_; ++i) + temp_x[i] = px[i] + epsilon * cg_direct[i]; (t->*p_calGradient)(temp_x, temp_gradient); - for (int i = 0; i < this->nx; ++i) temp_Hcgd[i] = (temp_gradient[i] - pgradient[i]) / epsilon; - + for (int i = 0; i < this->nx_; ++i) + temp_Hcgd[i] = (temp_gradient[i] - pgradient[i]) / epsilon; // get CG step length and update rdirect - cg_alpha = cg.step_length(temp_Hcgd, cg_direct, cg_ifPD); + cg_alpha = cg_.step_length(temp_Hcgd, cg_direct, cg_ifPD); if (cg_ifPD == -1) // Hessian is not positive definite, and cgiter = 1. { - for (int i = 0; i < this->nx; ++i) rdirect[i] += cg_alpha * cg_direct[i]; + for (int i = 0; i < this->nx_; ++i) + rdirect[i] += cg_alpha * cg_direct[i]; flag = -1; break; } @@ -186,20 +187,22 @@ void Opt_TN::next_direct( break; } - for (int i = 0; i < this->nx; ++i) rdirect[i] += cg_alpha * cg_direct[i]; + for (int i = 0; i < this->nx_; ++i) + rdirect[i] += cg_alpha * cg_direct[i]; // store residuals used in truncated conditions last_residual = curr_residual; - curr_residual = cg.get_residual(); - cg_iter = cg.get_iter(); - if (cg_iter == 1) init_residual = curr_residual; + curr_residual = cg_.get_residual(); + cg_iter = cg_.get_iter(); + if (cg_iter == 1) + init_residual = curr_residual; // check truncated conditions // if (curr_residual < 1e-12) if (curr_residual < 0.1 * init_residual) { flag = 0; - // std::cout << "cg iter = " << cg_iter << "\n"; + // std::cout << "cg_ iter_ = " << cg_iter << "\n"; break; } else if (cg_iter > 50) @@ -207,18 +210,18 @@ void Opt_TN::next_direct( flag = 1; break; } - else if ((fabs(curr_residual - last_residual)/curr_residual) < 0.01 && cg_iter > 9) + else if ((fabs(curr_residual - last_residual) / curr_residual) < 0.01 && cg_iter > 9) { flag = 2; break; } } - this->iter++; + this->iter_++; delete[] minus_gradient; delete[] temp_gradient; delete[] temp_x; delete[] temp_Hcgd; delete[] cg_direct; } -} +} // namespace ModuleBase #endif \ No newline at end of file diff --git a/source/module_base/test/CMakeLists.txt b/source/module_base/test/CMakeLists.txt index 8b0c62dbb5..9295972e79 100644 --- a/source/module_base/test/CMakeLists.txt +++ b/source/module_base/test/CMakeLists.txt @@ -143,11 +143,13 @@ AddTest( AddTest( TARGET base_opt_CG + LIBS ${math_libs} SOURCES opt_CG_test.cpp opt_test_tools.cpp ../opt_CG.cpp ../opt_DCsrch.cpp ../global_variable.cpp ../parallel_reduce.cpp ) AddTest( TARGET base_opt_TN + LIBS ${math_libs} SOURCES opt_TN_test.cpp opt_test_tools.cpp ../opt_CG.cpp ../opt_DCsrch.cpp ../global_variable.cpp ../parallel_reduce.cpp ) diff --git a/source/module_base/test/opt_CG_test.cpp b/source/module_base/test/opt_CG_test.cpp index bf55e52a8c..4b324c7cbb 100644 --- a/source/module_base/test/opt_CG_test.cpp +++ b/source/module_base/test/opt_CG_test.cpp @@ -25,7 +25,7 @@ class CG_test : public testing::Test void SetUp() { - cg.setPara(1.); + cg.set_para(1.); cg.allocate(tools.nx); cg.init_b(tools.le.b); task = new char[60]; diff --git a/source/module_base/test/opt_TN_test.cpp b/source/module_base/test/opt_TN_test.cpp index d6f54f2dcd..db523b53e9 100644 --- a/source/module_base/test/opt_TN_test.cpp +++ b/source/module_base/test/opt_TN_test.cpp @@ -23,7 +23,7 @@ class TN_test : public testing::Test void SetUp() { - tn.setPara(1.); + tn.set_para(1.); tn.allocate(tools.nx); task = new char[60]; p = new double[tools.nx]; diff --git a/source/module_elecstate/fp_energy.h b/source/module_elecstate/fp_energy.h index 3d61fc56b9..bb5e90dc53 100644 --- a/source/module_elecstate/fp_energy.h +++ b/source/module_elecstate/fp_energy.h @@ -41,6 +41,9 @@ struct fenergy double escon = 0.0; ///< spin constraint energy + double ekinetic = 0.0; /// kinetic energy, used in OFDFT + double eion_elec = 0.0; /// ion-electron interaction energy, used in OFDFT + double calculate_etot(); double calculate_harris(); void clear_all(); diff --git a/source/module_esolver/CMakeLists.txt b/source/module_esolver/CMakeLists.txt index df545cf944..978160295e 100644 --- a/source/module_esolver/CMakeLists.txt +++ b/source/module_esolver/CMakeLists.txt @@ -9,6 +9,8 @@ list(APPEND objects esolver_lj.cpp esolver_dp.cpp esolver_of.cpp + esolver_of_interface.cpp + esolver_of_tool.cpp ) if(ENABLE_LCAO) list(APPEND objects diff --git a/source/module_esolver/esolver_of.cpp b/source/module_esolver/esolver_of.cpp index 51a62be54d..915a884c48 100644 --- a/source/module_esolver/esolver_of.cpp +++ b/source/module_esolver/esolver_of.cpp @@ -1,11 +1,10 @@ #include "esolver_of.h" -#include "module_io/rho_io.h" -#include "module_io/potential_io.h" #include "module_io/output_log.h" +#include "module_io/potential_io.h" +#include "module_io/rho_io.h" //-----------temporary------------------------- #include "module_base/global_function.h" -#include "module_base/memory.h" #include "module_elecstate/module_charge/symmetry_rho.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" @@ -14,38 +13,73 @@ #include "module_hamilt_pw/hamilt_pwdft/forces.h" //-----stress------------------ #include "module_hamilt_pw/hamilt_ofdft/of_stress_pw.h" -//--------------------------------------------------- -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" namespace ModuleESolver { -void ESolver_OF::Init(Input &inp, UnitCell &ucell) +ESolver_OF::ESolver_OF() +{ + this->classname = "ESolver_OF"; + this->task_ = new char[60]; +} + +ESolver_OF::~ESolver_OF() +{ + delete psi_; + delete[] this->pphi_; + + for (int i = 0; i < GlobalV::NSPIN; ++i) + { + delete[] this->pdirect_[i]; + delete[] this->pdLdphi_[i]; + delete[] this->pdEdphi_[i]; + delete[] this->precip_dir_[i]; + } + delete[] this->pdirect_; + delete[] this->pdLdphi_; + delete[] this->pdEdphi_; + delete[] this->precip_dir_; + + delete[] this->nelec_; + delete[] this->theta_; + delete[] this->mu_; + delete[] this->task_; + delete this->ptemp_rho_; + + delete this->tf_; + delete this->vw_; + delete this->wt_; + delete this->lkt_; + + delete this->opt_cg_; + delete this->opt_tn_; + delete this->opt_dcsrch_; + delete this->opt_cg_mag_; +} + +void ESolver_OF::Init(Input& inp, UnitCell& ucell) { ESolver_FP::Init(inp, ucell); // save necessary parameters - this->of_kinetic = inp.of_kinetic; - this->of_method = inp.of_method; - this->of_conv = inp.of_conv; - this->of_tole = inp.of_tole; - this->of_tolp = inp.of_tolp; - this->maxIter = inp.scf_nmax; + this->of_kinetic_ = inp.of_kinetic; + this->of_method_ = inp.of_method; + this->of_conv_ = inp.of_conv; + this->of_tole_ = inp.of_tole; + this->of_tolp_ = inp.of_tolp; + this->max_iter_ = inp.scf_nmax; + this->dV_ = ucell.omega / this->pw_rho->nxyz; ucell.cal_nelec(GlobalV::nelec); - - if(ucell.atoms[0].ncpp.xc_func=="HSE"||ucell.atoms[0].ncpp.xc_func=="PBE0") - { - ModuleBase::WARNING_QUIT("esolver_of", "Hybrid functionals are not supported by OFDFT."); - // XC_Functional::set_xc_type("pbe"); - } - else - { - XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func); - } - ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL"); + XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func); + int func_type = XC_Functional::get_func_type(); + if (func_type > 2) + { + ModuleBase::WARNING_QUIT("esolver_of", "meta-GGA and Hybrid functionals are not supported by OFDFT."); + } + // symmetry analysis should be performed every time the cell is changed if (ModuleSymmetry::Symmetry::symm_flag == 1) { @@ -55,7 +89,7 @@ void ESolver_OF::Init(Input &inp, UnitCell &ucell) // Setup the k points according to symmetry. kv.set(this->symm, GlobalV::global_kpoint_card, GlobalV::NSPIN, ucell.G, ucell.latvec); - ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"INIT K-POINTS"); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS"); // print information // mohan add 2021-01-30 @@ -71,191 +105,65 @@ void ESolver_OF::Init(Input &inp, UnitCell &ucell) pw_big->nbz, pw_big->bz); // mohan add 2010-07-22, update 2011-05-04 // Calculate Structure factor - sf.setup_structure_factor(&GlobalC::ucell, pw_rho); + sf.setup_structure_factor(&ucell, pw_rho); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT BASIS"); - this->nrxx = this->pw_rho->nrxx; - this->dV = ucell.omega / this->pw_rho->nxyz; // volume of one point in real space - - //---------------------------------------------------------- - // 1 read in initial data: - // a lattice structure:atom_species,atom_positions,lattice vector - // b k_points - // c pseudopotential - // 2 setup planeware basis, FFT,structure factor, ... - // 3 initialize local pseudopotential in G_space - // 4 initialize charge desity and warefunctios in real space - //---------------------------------------------------------- - - // Initialize the "wavefunction", which is sqrt(rho) - this->psi = new psi::Psi(1, GlobalV::NSPIN, this->nrxx); - ModuleBase::Memory::record("OFDFT::Psi", sizeof(double) * GlobalV::NSPIN * this->nrxx); - this->pphi = new double*[GlobalV::NSPIN]; - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - this->pphi[is] = this->psi->get_pointer(is); - } - ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT PHI"); - - - //================================= - // initalize local pseudopotential - //================================= + // initialize local pseudopotential GlobalC::ppcell.init_vloc(GlobalC::ppcell.vloc, pw_rho); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL"); - //====================================== - // Initalize non local pseudopotential - //====================================== - GlobalC::ppcell.init_vnl(GlobalC::ucell, pw_rho); + // initialize non local pseudopotential + GlobalC::ppcell.init_vnl(ucell, pw_rho); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "NON-LOCAL POTENTIAL"); - if(this->pelec == nullptr) - { - this->pelec = new elecstate::ElecState((Charge*)(&chr), this->pw_rho, pw_big); - } - - this->pelec->charge->allocate(GlobalV::NSPIN); - this->pelec->omega = GlobalC::ucell.omega; - - this->pelec->pot = new elecstate::Potential(pw_rhod, - pw_rho, - &GlobalC::ucell, - &GlobalC::ppcell.vloc, - &sf, - &(this->pelec->f_en.etxc), - &(this->pelec->f_en.vtxc)); - //There is no Operator in ESolver_OF, register Potentials here! - std::vector pot_register_in; - if (GlobalV::VION_IN_H) - { - pot_register_in.push_back("local"); - } - if (GlobalV::VH_IN_H) - { - pot_register_in.push_back("hartree"); - } - //no variable can choose xc, maybe it is necessary - pot_register_in.push_back("xc"); - if (GlobalV::imp_sol) - { - pot_register_in.push_back("surchem"); - } - if (GlobalV::EFIELD_FLAG) - { - pot_register_in.push_back("efield"); - } - if (GlobalV::GATE_FLAG) - { - pot_register_in.push_back("gatefield"); - } - //only Potential is not empty, Veff and Meta are available - if(pot_register_in.size()>0) - { - //register Potential by gathered operator - this->pelec->pot->pot_register(pot_register_in); - } + // initialize elecstate, including potential + this->init_elecstate(ucell); - //========================================================= // calculate the total local pseudopotential in real space - //========================================================= this->pelec->init_scf(0, sf.strucFac); // atomic_rho, v_of_rho, set_vrs // liuyu move here 2023-10-09 // D in uspp need vloc, thus behind init_scf() // calculate the effective coefficient matrix for non-local pseudopotential projectors ModuleBase::matrix veff = this->pelec->pot->get_effective_v(); - GlobalC::ppcell.cal_effective_D(veff, this->pw_rho, GlobalC::ucell); + GlobalC::ppcell.cal_effective_D(veff, this->pw_rho, ucell); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT POTENTIAL"); - // Calculate electron numbers - this->nelec = new double[GlobalV::NSPIN]; + // Initialize KEDF + // Calculate electron numbers, which will be used to initialize WT KEDF + this->nelec_ = new double[GlobalV::NSPIN]; if (GlobalV::NSPIN == 1) { - this->nelec[0] = GlobalV::nelec; + this->nelec_[0] = GlobalV::nelec; } else if (GlobalV::NSPIN == 2) { - //in fact, nelec_spin will not be used anymore + // in fact, nelec_spin will not be used anymore this->pelec->init_nelec_spin(); - this->nelec[0] = this->pelec->nelec_spin[0]; - this->nelec[1] = this->pelec->nelec_spin[1]; + this->nelec_[0] = this->pelec->nelec_spin[0]; + this->nelec_[1] = this->pelec->nelec_spin[1]; } + this->init_kedf(inp); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT KEDF"); - // ================================ // Initialize optimization methods - // ================================ - if (this->of_method == "tn") - { - this->opt_tn.allocate(this->nrxx); - this->opt_tn.setPara(this->dV); - } - else if (this->of_method == "cg1" || this->of_method == "cg2") - { - this->opt_cg.allocate(this->nrxx); - this->opt_cg.setPara(this->dV); - this->opt_dcsrch.set_paras(1e-4,1e-2); - } - else if (this->of_method == "bfgs") - { - ModuleBase::WARNING_QUIT("esolver_of", "BFGS is not supported now."); - return; - } - - // optimize theta if nspin=2 - if (GlobalV::NSPIN == 2) - { - this->opt_cg_mag = new ModuleBase::Opt_CG; - this->opt_cg_mag->allocate(GlobalV::NSPIN); - } - + this->init_opt(); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT OPTIMIZATION"); - // ============================================= - // Initalize chemical potential, step length, ... - // ============================================= - this->mu = new double[GlobalV::NSPIN]; - this->theta = new double[GlobalV::NSPIN]; - this->pdLdphi = new double*[GlobalV::NSPIN]; - this->pdEdphi = new double*[GlobalV::NSPIN]; - this->pdirect = new double*[GlobalV::NSPIN]; - this->precipDir = new std::complex *[GlobalV::NSPIN]; - // this->pdeltaRhoHar = new double[this->pw_rho->nrxx]; - - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - this->pdLdphi[is] = new double[this->nrxx]; - this->pdEdphi[is] = new double[this->nrxx]; - this->pdirect[is] = new double[this->nrxx]; - this->precipDir[is] = new std::complex[pw_rho->npw]; - } - - // =================================== - // Initialize KEDF - // =================================== - this->tf.set_para(this->nrxx, this->dV, GlobalV::of_tf_weight); - this->vw.set_para(this->nrxx, this->dV, GlobalV::of_vw_weight); - this->wt.set_para(this->nrxx, this->dV, GlobalV::of_wt_alpha, GlobalV::of_wt_beta, this->nelec[0], GlobalV::of_tf_weight, GlobalV::of_vw_weight, GlobalV::of_read_kernel, GlobalV::of_kernel_file, this->pw_rho); - this->lkt.set_para(this->nrxx, this->dV, GlobalV::of_lkt_a); - ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT KEDF"); + this->allocate_array(); // Initialize charge extrapolation - CE.Init_CE(GlobalC::ucell.nat); - delete this->ptempRho; - this->ptempRho = new Charge(); - this->ptempRho->set_rhopw(this->pw_rho); - this->ptempRho->allocate(GlobalV::NSPIN); + CE_.Init_CE(ucell.nat); } -void ESolver_OF::init_after_vc(Input &inp, UnitCell &ucell) +void ESolver_OF::init_after_vc(Input& inp, UnitCell& ucell) { ModuleBase::timer::tick("ESolver_OF", "init_after_vc"); - ESolver_FP::init_after_vc(inp,ucell); + ESolver_FP::init_after_vc(inp, ucell); - this->nrxx = this->pw_rho->nrxx; - this->dV = ucell.omega / this->pw_rho->nxyz; // volume of one point in real space + this->dV_ = ucell.omega / this->pw_rho->nxyz; if (GlobalV::md_prec_level == 2) { @@ -273,172 +181,107 @@ void ESolver_OF::init_after_vc(Input &inp, UnitCell &ucell) this->sf.setup_structure_factor(&ucell, this->pw_rho); } - delete this->pelec; - this->pelec = new elecstate::ElecState((Charge*)(&chr), this->pw_rho, pw_big); - - this->pelec->charge->allocate(GlobalV::NSPIN); - this->pelec->omega = GlobalC::ucell.omega; - - delete this->pelec->pot; - this->pelec->pot = new elecstate::Potential(this->pw_rhod, - this->pw_rho, - &GlobalC::ucell, - &(GlobalC::ppcell.vloc), - &(this->sf), - &(this->pelec->f_en.etxc), - &(this->pelec->f_en.vtxc)); - //There is no Operator in ESolver_OF, register Potentials here! - std::vector pot_register_in; - if (GlobalV::VION_IN_H) - { - pot_register_in.push_back("local"); - } - if (GlobalV::VH_IN_H) - { - pot_register_in.push_back("hartree"); - } - //no variable can choose xc, maybe it is necessary - pot_register_in.push_back("xc"); - if (GlobalV::imp_sol) - { - pot_register_in.push_back("surchem"); - } - if (GlobalV::EFIELD_FLAG) - { - pot_register_in.push_back("efield"); - } - if (GlobalV::GATE_FLAG) - { - pot_register_in.push_back("gatefield"); - } - //only Potential is not empty, Veff and Meta are available - if(pot_register_in.size()>0) - { - //register Potential by gathered operator - this->pelec->pot->pot_register(pot_register_in); - } + // initialize elecstate, including potential + this->init_elecstate(ucell); + GlobalC::ppcell.init_vnl(ucell, pw_rho); + + // Initialize KEDF + this->init_kedf(inp); - // ================================ // Initialize optimization methods - // ================================ - if (this->of_method == "tn") - { - this->opt_tn.allocate(this->nrxx); - this->opt_tn.setPara(this->dV); - } - else if (this->of_method == "cg1" || this->of_method == "cg2") - { - this->opt_cg.allocate(this->nrxx); - this->opt_cg.setPara(this->dV); - this->opt_dcsrch.set_paras(1e-4,1e-2); - } - else if (this->of_method == "bfgs") + this->init_opt(); + + // Refresh the arrays + delete this->psi_; + this->psi_ = new psi::Psi(1, GlobalV::NSPIN, this->pw_rho->nrxx); + for (int is = 0; is < GlobalV::NSPIN; ++is) { - ModuleBase::WARNING_QUIT("esolver_of", "BFGS is not supported now."); - return; + this->pphi_[is] = this->psi_->get_pointer(is); } - GlobalC::ppcell.init_vnl(GlobalC::ucell, pw_rho); - ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"NON-LOCAL POTENTIAL"); + delete this->ptemp_rho_; + this->ptemp_rho_ = new Charge(); + this->ptemp_rho_->set_rhopw(this->pw_rho); + this->ptemp_rho_->allocate(GlobalV::NSPIN); for (int is = 0; is < GlobalV::NSPIN; ++is) { - delete[] this->pdLdphi[is]; - delete[] this->pdEdphi[is]; - delete[] this->pdirect[is]; - delete[] this->precipDir[is]; - this->pdLdphi[is] = new double[this->nrxx]; - this->pdEdphi[is] = new double[this->nrxx]; - this->pdirect[is] = new double[this->nrxx]; - this->precipDir[is] = new std::complex[pw_rho->npw]; + delete[] this->pdLdphi_[is]; + delete[] this->pdEdphi_[is]; + delete[] this->pdirect_[is]; + delete[] this->precip_dir_[is]; + this->pdLdphi_[is] = new double[this->pw_rho->nrxx]; + this->pdEdphi_[is] = new double[this->pw_rho->nrxx]; + this->pdirect_[is] = new double[this->pw_rho->nrxx]; + this->precip_dir_[is] = new std::complex[pw_rho->npw]; } - - // =================================== - // Initialize KEDF - // =================================== - this->tf.set_para(this->nrxx, this->dV, GlobalV::of_tf_weight); - this->vw.set_para(this->nrxx, this->dV, GlobalV::of_vw_weight); - this->wt.set_para(this->nrxx, - this->dV, - GlobalV::of_wt_alpha, - GlobalV::of_wt_beta, - this->nelec[0], - GlobalV::of_tf_weight, - GlobalV::of_vw_weight, - GlobalV::of_read_kernel, - GlobalV::of_kernel_file, - this->pw_rho); - this->lkt.set_para(this->nrxx, this->dV, GlobalV::of_lkt_a); - ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT KEDF"); - - delete this->ptempRho; - this->ptempRho = new Charge(); - this->ptempRho->set_rhopw(this->pw_rho); - this->ptempRho->allocate(GlobalV::NSPIN); } void ESolver_OF::Run(int istep, UnitCell& ucell) { ModuleBase::timer::tick("ESolver_OF", "Run"); // get Ewald energy, initial rho and phi if necessary - this->beforeOpt(istep); - this->iter = 0; + this->before_opt(istep, ucell); + this->iter_ = 0; - while(true) + while (true) { // once we get a new rho and phi, update potential - this->updateV(); + this->update_potential(ucell); // calculate the energy of new rho and phi - this->energy_llast = this->energy_last; - this->energy_last = this->energy_current; - this->energy_current = this->cal_Energy(); - - // print neccesary information - this->printInfo(); + this->energy_llast_ = this->energy_last_; + this->energy_last_ = this->energy_current_; + this->energy_current_ = this->cal_Energy(); // check if the job is done - if (this->checkExit()) break; + if (this->check_exit()) + break; // find the optimization direction and step lenghth theta according to the potential - this->solveV(); + this->optimize(ucell); // update the rho and phi based on the direction and theta - this->updateRho(); + this->update_rho(); - this->iter++; + this->iter_++; } - this->afterOpt(istep); + this->after_opt(istep, ucell); ModuleBase::timer::tick("ESolver_OF", "Run"); } -// -// Calculate ewald energy, initialize the rho, phi, theta -// -void ESolver_OF::beforeOpt(const int istep) +/** + * @brief Prepare to optimize the charge density, + * update elecstate, kedf, and opts if needed + * calculate ewald energy, initialize the rho, phi, theta + * + * @param istep + * @param ucell + */ +void ESolver_OF::before_opt(const int istep, UnitCell& ucell) { - if (GlobalC::ucell.cell_parameter_updated) + if (ucell.cell_parameter_updated) { - this->init_after_vc(INPUT, GlobalC::ucell); + this->init_after_vc(INPUT, ucell); } - if (GlobalC::ucell.ionic_position_updated) + if (ucell.ionic_position_updated) { - CE.update_all_dis(GlobalC::ucell); - CE.extrapolate_charge( + CE_.update_all_dis(ucell); + CE_.extrapolate_charge( #ifdef __MPI &(GlobalC::Pgrid), #endif - GlobalC::ucell, + ucell, pelec->charge, &(sf)); } this->pelec->init_scf(istep, sf.strucFac); - //calculate ewald energy - this->pelec->f_en.ewald_energy = H_Ewald_pw::compute_ewald(GlobalC::ucell, this->pw_rho, sf.strucFac); + // calculate ewald energy + this->pelec->f_en.ewald_energy = H_Ewald_pw::compute_ewald(ucell, this->pw_rho, sf.strucFac); Symmetry_rho srho; for (int is = 0; is < GlobalV::NSPIN; is++) @@ -450,588 +293,224 @@ void ESolver_OF::beforeOpt(const int istep) { if (GlobalV::init_chg != "file") { - for (int ibs = 0; ibs < this->nrxx; ++ibs) + for (int ibs = 0; ibs < this->pw_rho->nrxx; ++ibs) { // Here we initialize rho to be uniform, // because the rho got by pot.init_pot -> Charge::atomic_rho may contain minus elements. - pelec->charge->rho[is][ibs] = this->nelec[is]/GlobalC::ucell.omega; - this->pphi[is][ibs] = sqrt(pelec->charge->rho[is][ibs]); + pelec->charge->rho[is][ibs] = this->nelec_[is] / this->pelec->omega; + this->pphi_[is][ibs] = sqrt(pelec->charge->rho[is][ibs]); } } else { - for (int ibs = 0; ibs < this->nrxx; ++ibs) + for (int ibs = 0; ibs < this->pw_rho->nrxx; ++ibs) { - this->pphi[is][ibs] = sqrt(pelec->charge->rho[is][ibs]); + this->pphi_[is][ibs] = sqrt(pelec->charge->rho[is][ibs]); } } } for (int is = 0; is < GlobalV::NSPIN; ++is) { - this->mu[is] = 0; - this->theta[is] = 0.; - ModuleBase::GlobalFunc::ZEROS(this->pdLdphi[is], this->nrxx); - ModuleBase::GlobalFunc::ZEROS(this->pdEdphi[is], this->nrxx); - ModuleBase::GlobalFunc::ZEROS(this->pdirect[is], this->nrxx); + this->mu_[is] = 0; + this->theta_[is] = 0.; + ModuleBase::GlobalFunc::ZEROS(this->pdLdphi_[is], this->pw_rho->nrxx); + ModuleBase::GlobalFunc::ZEROS(this->pdEdphi_[is], this->pw_rho->nrxx); + ModuleBase::GlobalFunc::ZEROS(this->pdirect_[is], this->pw_rho->nrxx); } if (GlobalV::NSPIN == 1) { - this->theta[0] = 0.2; + this->theta_[0] = 0.2; } } -// -// Get dL/dphi = dL/drho * drho/dphi = (dE/drho - mu) * 2 * phi -// -void ESolver_OF::updateV() +/** + * @brief Get dL/dphi = dL/drho * drho/dphi = (dE/drho - mu) * 2 * phi, + * as well as normdLdphi = sqrt{
} + * + * @param ucell + */ +void ESolver_OF::update_potential(UnitCell& ucell) { // (1) get dL/dphi - if(GlobalV::NSPIN==4) GlobalC::ucell.cal_ux(); - this->pelec->pot->update_from_charge(pelec->charge, &GlobalC::ucell); // Hartree + XC + external - this->kineticPotential(pelec->charge->rho, this->pphi, this->pelec->pot->get_effective_v()); // (kinetic + Hartree + XC + external) * 2 * phi + if (GlobalV::NSPIN == 4) + ucell.cal_ux(); + this->pelec->pot->update_from_charge(pelec->charge, &ucell); // Hartree + XC + external + this->kinetic_potential(pelec->charge->rho, + this->pphi_, + this->pelec->pot->get_effective_v()); // (kinetic + Hartree + XC + external) * 2 * phi for (int is = 0; is < GlobalV::NSPIN; ++is) { const double* vr_eff = this->pelec->pot->get_effective_v(is); - for (int ir = 0; ir < this->nrxx; ++ir) + for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) { - this->pdEdphi[is][ir] = vr_eff[ir]; + this->pdEdphi_[is][ir] = vr_eff[ir]; } - this->mu[is] = this->cal_mu(this->pphi[is], this->pdEdphi[is], this->nelec[is]); + this->mu_[is] = this->cal_mu(this->pphi_[is], this->pdEdphi_[is], this->nelec_[is]); - for (int ir = 0; ir < this->nrxx; ++ir) + for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) { - this->pdLdphi[is][ir] = this->pdEdphi[is][ir] - 2. * this->mu[is] * this->pphi[is][ir]; + this->pdLdphi_[is][ir] = this->pdEdphi_[is][ir] - 2. * this->mu_[is] * this->pphi_[is][ir]; } } // (2) get the norm of dLdphi // ===== temporary solution of potential convergence when of_full_pw = 0 ===== - this->normdLdphi_llast = this->normdLdphi_last; - this->normdLdphi_last = this->normdLdphi; + this->normdLdphi_llast_ = this->normdLdphi_last_; + this->normdLdphi_last_ = this->normdLdphi_; // =========================================================================== - this->normdLdphi = 0.; + this->normdLdphi_ = 0.; for (int is = 0; is < GlobalV::NSPIN; ++is) { - this->normdLdphi += this->inner_product(this->pdLdphi[is], this->pdLdphi[is], this->nrxx, 1); + this->normdLdphi_ += this->inner_product(this->pdLdphi_[is], this->pdLdphi_[is], this->pw_rho->nrxx, 1.0); } - Parallel_Reduce::reduce_all(this->normdLdphi); - this->normdLdphi = sqrt(this->normdLdphi/this->pw_rho->nxyz/GlobalV::NSPIN); + Parallel_Reduce::reduce_all(this->normdLdphi_); + this->normdLdphi_ = sqrt(this->normdLdphi_ / this->pw_rho->nxyz / GlobalV::NSPIN); } -// -// Get optimization direction d and step theta -// -void ESolver_OF::solveV() +/** + * @brief Get the optimization direction (this->pdirection_) and the step length (this->theta) + * + * @param ucell + */ +void ESolver_OF::optimize(UnitCell& ucell) { // (1) get |d0> with optimization algorithm + this->get_direction(); + // initialize temp_phi and temp_rho used in line search + double** ptemp_phi = new double*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) { - if (this->of_method == "tn") - { - this->tnSpinFlag = is; - opt_tn.next_direct(this->pphi[is], this->pdLdphi[is], flag, this->pdirect[is], this, &ESolver_OF::calV); - } - else if (this->of_method == "cg1") - { - opt_cg.next_direct(this->pdLdphi[is], 1, this->pdirect[is]); - } - else if (this->of_method == "cg2") - { - opt_cg.next_direct(this->pdLdphi[is], 2, this->pdirect[is]); - } - else if (this->of_method == "bfgs") - { - return; - } - else - { - ModuleBase::WARNING_QUIT("ESolver_OF", "of_method must be one of CG, TN, or BFGS."); - } - } - // initialize tempPhi and tempRho used in line search - double **ptempPhi = new double*[GlobalV::NSPIN]; - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - ptempPhi[is] = new double[this->nrxx]; - for (int ir = 0; ir < this->nrxx; ++ir) + ptemp_phi[is] = new double[this->pw_rho->nrxx]; + for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) { - ptempPhi[is][ir] = this->pphi[is][ir]; - this->ptempRho->rho[is][ir] = ptempPhi[is][ir] * ptempPhi[is][ir]; + ptemp_phi[is][ir] = this->pphi_[is][ir]; + this->ptemp_rho_->rho[is][ir] = ptemp_phi[is][ir] * ptemp_phi[is][ir]; } } // (2) rotate and renormalize the direction - this->getNextDirect(); + this->adjust_direction(); - // (3) make sure dEdtheta<0 at theta = 0 - double E = 0.; // energy of tempPhi and tempRho - double *dEdtheta = new double[GlobalV::NSPIN]; // dE/dtheta of tempPhi - double *tempTheta = new double[GlobalV::NSPIN]; + // (3) make sure that dEdtheta<0 at theta = 0 + double* dEdtheta = new double[GlobalV::NSPIN]; // dE/dtheta of tempPhi ModuleBase::GlobalFunc::ZEROS(dEdtheta, GlobalV::NSPIN); - ModuleBase::GlobalFunc::ZEROS(tempTheta, GlobalV::NSPIN); - - double dEdthetaThre = 1e5; // threshould of dEdtheta, avoid the unstable optimization - this->caldEdtheta(ptempPhi, this->ptempRho, tempTheta, dEdtheta); - - // Assert dEdtheta(theta = 0) < 0, otherwise line search will not work. - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - if (dEdtheta[is] > dEdthetaThre) - { - std::cout << "dEdtheta " << dEdtheta[is] << std::endl; - ModuleBase::WARNING_QUIT("esolver_of.cpp", "dE/dtheta is too large."); - } - else if (dEdtheta[is] > 0) - { - GlobalV::ofs_warning << "ESolver_OF: WARNING " << "dEdphi > 0, replace direct with steepest descent method." << std::endl; - for (int ir = 0; ir < this->nrxx; ++ir) - { - this->pdirect[is][ir] = - this->pdLdphi[is][ir]; - } - this->getNextDirect(); - this->caldEdtheta(ptempPhi, this->ptempRho, tempTheta, dEdtheta); - if (dEdtheta[is] > dEdthetaThre) - { - std::cout << "dEdtheta " << dEdtheta[is] << std::endl; - ModuleBase::WARNING_QUIT("esolver_of.cpp", "dE/dtheta is too large."); - } - else if (dEdtheta[is] > 0) - { - GlobalV::ofs_warning << "ESolver_OF: WARNING " << "when use steepest dencent method, dEdphi > 0, so we might get minimum." << std::endl; - } - } - } - delete[] tempTheta; - - // // ======================== for test ============================ - // if (this->iter == 0) - // { - // for (int i = -100; i < 100; ++i) - // { - // this->theta[0] = 0.001 * i; - // for (int ir = 0; ir < this->nrxx; ++ir) - // { - // ptempPhi[0][ir] = this->pphi[0][ir] * cos(this->theta[0]) + this->pdirect[0][ir] * - // sin(this->theta[0]); ptempRho->rho[0][ir] = ptempPhi[0][ir] * ptempPhi[0][ir]; - // } - // this->caldEdtheta(ptempPhi, ptempRho, this->theta, dEdtheta); - // this->pelec->f_en.calculate_etot(this->pw_rho->nrxx, this->pw_rho->nxyz); - // E = this->pelec->f_en.etot; - // double eKE = 0.; - // double ePP = 0.; - // eKE = this->kineticEnergy(); - // ePP = this->inner_product(this->pelec->pot->get_fixed_v(), ptempRho->rho[0], this->nrxx, this->dV); - // // ePP = this->inner_product(GlobalC::pot.vltot, ptempRho[0], this->nrxx, this->dV); - // Parallel_Reduce::reduce_all(ePP); - // E += eKE + ePP; - // GlobalV::ofs_warning << i << " " << dEdtheta[0] << " " << E << endl; - // if (this->theta[0] == 0) cout << "dEdtheta " << dEdtheta[0]<< endl; - // } - // exit(0); - // } - // // ======================== for test ============================ - // (4) line search to find the best theta - double eKE = 0.; // kinetic energy - double ePP = 0.; // electron-ion interaction energy - if (GlobalV::NSPIN == 1) - { - int numDC = 0; // iteration number of line search - strcpy(this->task, "START"); - while (true) - { - // update energy - this->pelec->cal_energies(2); - E = this->pelec->f_en.etot; - eKE = this->kineticEnergy(); - ePP = this->inner_product(this->pelec->pot->get_fixed_v(), this->ptempRho->rho[0], this->nrxx, this->dV); - Parallel_Reduce::reduce_all(ePP); - E += eKE + ePP; - - // line search to update theta[0] - this->opt_dcsrch.dcSrch(E, dEdtheta[0], this->theta[0], this->task); - numDC++; - - // decide what to do next according to the output of line search - if (strncmp(this->task, "FG", 2) == 0) // continue line search - { - // update tempPhi and tempRho - for (int i = 0; i < this->nrxx; ++i) - { - ptempPhi[0][i] = this->pphi[0][i] * cos(this->theta[0]) + this->pdirect[0][i] * sin(this->theta[0]); - this->ptempRho->rho[0][i] = ptempPhi[0][i] * ptempPhi[0][i]; - } - // get dEdtheta of new tempPhi and tempRho - this->caldEdtheta(ptempPhi, this->ptempRho, this->theta, dEdtheta); - - if (numDC > this->maxDCsrch) - { - GlobalV::ofs_warning << "ESolver_OF linesearch: WARNING " << "excedd the max iter number." << std::endl; - break; - } - } - else if (strncmp(this->task, "CO", 2) == 0) // convergence achieved - { - break; - } - else if (strncmp(this->task, "WA", 2) == 0) // warning of line search - { - GlobalV::ofs_warning << "ESolver_OF linesearch: WARNING " << this->task << std::endl; - std::cout << this->task << std::endl; - break; - } - else if (strncmp(this->task, "ER", 2) == 0) // ERROR in line search - { - GlobalV::ofs_warning << "ESolver_OF linesearch: ERROR " << this->task << std::endl; - std::cout << this->task << std::endl; - break; - } - } - } - else if (GlobalV::NSPIN == 2) - { - ModuleBase::WARNING_QUIT("esolver_of", "Sorry, SPIN2 case is not supported by OFDFT for now."); - // ========================== Under testing ========================== - // this->opt_cg_mag->refresh(); - - // double *pthetaDir = new double[GlobalV::NSPIN]; - // double *tempTheta = new double[GlobalV::NSPIN]; - // ModuleBase::GlobalFunc::ZEROS(pthetaDir, GlobalV::NSPIN); - // ModuleBase::GlobalFunc::ZEROS(tempTheta, GlobalV::NSPIN); - // double thetaAlpha = 0.; - // double alphaTol = 1e-4; - // double maxThetaDir = 0.; - // double dEdalpha = 0.; - // int thetaIter = 0; - // int numDC = 0; - - // while (true) - // { - // this->opt_cg_mag->next_direct(dEdtheta, 1, pthetaDir); + this->check_direction(dEdtheta, ptemp_phi, ucell); + // this->test_direction(dEdtheta, ptemp_phi, ucell); - // dEdalpha = this->inner_product(dEdtheta, pthetaDir, 2, 1.); - - // if (dEdalpha >= 0.) - // { - // for (int is = 0; is < GlobalV::NSPIN; ++is) - // { - // pthetaDir[is] = -dEdtheta[is]; - // } - // dEdalpha = this->inner_product(dEdtheta, pthetaDir, 2, 1); - // } - - // maxThetaDir = max(abs(pthetaDir[0]), abs(pthetaDir[1])); - // thetaAlpha = min(0.1, 0.1*ModuleBase::PI/maxThetaDir); - - // // line search along thetaDir to find thetaAlpha - // this->opt_dcsrch.set_paras(1e-4, 1e-2, 1e-12, 0., ModuleBase::PI/maxThetaDir); - // strcpy(this->task, "START"); - // numDC = 0; - // while(true) - // { - // this->pelec->f_en.calculate_etot(this->pw_rho->nrxx, this->pw_rho->nxyz); - // E = this->pelec->f_en.etot; - // eKE = this->kineticEnergy(); - // ePP = 0.; - // for (int is = 0; is < GlobalV::NSPIN; ++is) { - // ePP += this->inner_product(GlobalC::pot.vltot, ptempRho[is], this->nrxx, this->dV); - // } - // Parallel_Reduce::reduce_all(ePP); - // E += eKE + ePP; - // this->opt_dcsrch.dcSrch(E, dEdalpha, thetaAlpha, this->task); - // numDC++; - - // if (strncmp(this->task, "FG", 2) == 0) - // { - // for (int is = 0; is < GlobalV::NSPIN; ++is) - // { - // tempTheta[is] = this->theta[is] + thetaAlpha * pthetaDir[is]; - // for (int ir = 0; ir < this->nrxx; ++ir) - // { - // ptempPhi[is][ir] = this->pphi[is][ir] * cos(tempTheta[is]) + this->pdirect[is][ir] * - // sin(tempTheta[is]); ptempRho[is][ir] = ptempPhi[is][ir] * ptempPhi[is][ir]; - // } - // } - // this->caldEdtheta(ptempPhi, ptempRho, tempTheta, dEdtheta); - // dEdalpha = this->inner_product(dEdtheta, pthetaDir, 2, 1); - - // if (numDC > 10) - // { - // GlobalV::ofs_warning << "ESolver_OF linesearch: WARNING " << "excedd the max iter - // number." << endl; break; - // } - // } - // else if (strncmp(this->task, "CO", 2) == 0) - // { - // break; - // } - // else if (strncmp(this->task, "WA", 2) == 0) - // { - // GlobalV::ofs_warning << "ESolver_OF linesearch: WARNING " << this->task << std::endl; - // cout << this->task << endl; - // break; - // } - // else if (strncmp(this->task, "ER", 2) == 0) - // { - // GlobalV::ofs_warning << "ESolver_OF linesearch: ERROR " << this->task << std::endl; - // cout << this->task << endl; - // break; - // } - // } - - // for (int is = 0; is < GlobalV::NSPIN; ++is) this->theta[is] += thetaAlpha * pthetaDir[is]; - // if (sqrt(dEdtheta[0] * dEdtheta[0] + dEdtheta[1] * dEdtheta[1]) < alphaTol) break; - // thetaIter++; - // if (thetaIter > 2) break; - // } - // delete[] tempTheta; - // delete[] pthetaDir; - // ========================== Under testing ========================== - } + // (4) call line search to find the best theta (step length) + this->get_step_length(dEdtheta, ptemp_phi, ucell); for (int is = 0; is < GlobalV::NSPIN; ++is) { - delete[] ptempPhi[is]; + delete[] ptemp_phi[is]; } - delete[] ptempPhi; + delete[] ptemp_phi; delete[] dEdtheta; } -// -// Rotate and renormalize the direction |d>, make it orthogonal to phi, and = nelec -// -void ESolver_OF::getNextDirect() -{ - // filter the high frequency term in direction if of_full_pw = false - if (!GlobalV::of_full_pw) - { - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - pw_rho->real2recip(this->pdirect[is], this->precipDir[is]); - pw_rho->recip2real(this->precipDir[is], this->pdirect[is]); - } - } - - if (GlobalV::NSPIN == 1) - { - double tempTheta = 0; // tempTheta = |d'|/|d0 + phi|, theta = min(theta, tempTheta) - - // (1) make direction orthogonal to phi - // |d'> = |d0> - |phi>/nelec - double innerPhiDir = this->inner_product(this->pdirect[0], this->pphi[0], this->nrxx, this->dV); - Parallel_Reduce::reduce_all(innerPhiDir); - for (int i = 0; i < this->nrxx; ++i) - { - tempTheta += pow(this->pdirect[0][i] + this->pphi[0][i], 2); - this->pdirect[0][i] = this->pdirect[0][i] - this->pphi[0][i] * innerPhiDir / this->nelec[0]; - } - Parallel_Reduce::reduce_all(tempTheta); - tempTheta = sqrt(tempTheta); - - // (2) renormalize direction - // |d> = |d'> * \sqrt(nelec) / - double normDir = this->inner_product(this->pdirect[0], this->pdirect[0], this->nrxx, this->dV); - Parallel_Reduce::reduce_all(normDir); - normDir = sqrt(normDir); - for (int i = 0; i < this->nrxx; ++i) - { - this->pdirect[0][i] = sqrt(this->nelec[0]) * this->pdirect[0][i] / normDir; - } - - tempTheta = normDir/tempTheta; - this->theta[0] = std::min(this->theta[0], tempTheta); - } - else if (GlobalV::NSPIN == 2) // theta = 0 - { - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - // (1) make direction orthogonal to phi - // |d'> = |d0> - |phi>/nelec - double innerPhiDir = this->inner_product(this->pdirect[is], this->pphi[is], this->nrxx, this->dV); - Parallel_Reduce::reduce_all(innerPhiDir); - for (int i = 0; i < this->nrxx; ++i) - { - this->pdirect[is][i] = this->pdirect[is][i] - this->pphi[is][i] * innerPhiDir / this->nelec[is]; - } - - // (2) renormalize direction - // |d> = |d'> * \sqrt(nelec) / - double normDir = this->inner_product(this->pdirect[is], this->pdirect[is], this->nrxx, this->dV); - Parallel_Reduce::reduce_all(normDir); - normDir = sqrt(normDir); - for (int i = 0; i < this->nrxx; ++i) - { - this->pdirect[is][i] = sqrt(this->nelec[is]) * this->pdirect[is][i] / normDir; - } - this->theta[is] = 0.; - } - } -} - -// -// Update the density and "wavefunction" after one step of optimization -// -void ESolver_OF::updateRho() +/** + * @brief Update the charge density and "wavefunction" (phi) after one step of optimization + * phi = cos(theta) * phi + sin(theta) * direction, + * rho = phi^2 + */ +void ESolver_OF::update_rho() { for (int is = 0; is < GlobalV::NSPIN; ++is) { - for (int ir = 0; ir < this->nrxx; ++ir) + for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) { - this->pphi[is][ir] = this->pphi[is][ir] * cos(this->theta[is]) + this->pdirect[is][ir] * sin(this->theta[is]); - pelec->charge->rho[is][ir] = this->pphi[is][ir] * this->pphi[is][ir]; + this->pphi_[is][ir] + = this->pphi_[is][ir] * cos(this->theta_[is]) + this->pdirect_[is][ir] * sin(this->theta_[is]); + pelec->charge->rho[is][ir] = this->pphi_[is][ir] * this->pphi_[is][ir]; } } - // ============================ for test =========================== + // // ------------ turn on symmetry may cause instability in optimization ------------ // if (ModuleSymmetry::Symmetry::symm_flag == 1) // { // Symmetry_rho srho; // for (int is = 0; is < GlobalV::NSPIN; is++) // { - // srho.begin(is, pelec->charge, this->pw_rho, GlobalC::Pgrid, this->symm); - // for (int ibs = 0; ibs < this->nrxx; ++ibs) + // srho.begin(is, *(pelec->charge), this->pw_rho, GlobalC::Pgrid, this->symm); + // for (int ibs = 0; ibs < this->pw_rho->nrxx; ++ibs) // { - // this->pphi[is][ibs] = sqrt(pelec->charge->rho[is][ibs]); + // this->pphi_[is][ibs] = sqrt(pelec->charge->rho[is][ibs]); // } // } // } - // =============test for rho convergence criterion ================= - // for (int is = 0; is < GlobalV::NSPIN; ++is) - // { - // for (int ir = 0; ir < this->nrxx; ++ir) - // { - // pelec->charge->rho_save[is][ir] = pelec->charge->rho[is][ir]; - // this->pdeltaRho[is][ir] = pelec->charge->rho[is][ir] - pelec->charge->rho_save[is][ir]; - // this->deltaRhoR += abs(this->pdeltaRho[is][ir]); - - // } - // this->pw_rho->real2recip(this->pdeltaRho[is], this->precipDir[is]); - // for (int ig = 0; ig < this->pw_rho->npw; ++ig) - // { - // if (this->pw_rho->gg[ig] != 0.) - // this->precipDir[is][ig] = this->precipDir[is][ig] / this->pw_rho->gg[ig] / this->pw_rho->tpiba2 * 4. * M_PI; - // else - // this->precipDir[is][ig] = 0.; - // } - // this->pw_rho->recip2real(this->precipDir[is], this->pdeltaRhoHar); - // this->deltaRhoG = this->inner_product(this->pdeltaRho[is], this->pdeltaRhoHar, this->nrxx, this->dV); - // } - // Parallel_Reduce::reduce_all(this->deltaRhoR); - // Parallel_Reduce::reduce_all(this->deltaRhoG); - // this->deltaRhoR *= this->dV; - // this->deltaRhoG /= 2.; + // // -------------------------------------------------------------------------------- } -// -// Check convergence, return ture if converge or iter >= maxIter. -// -bool ESolver_OF::checkExit() +/** + * @brief Check convergence, return ture if converge or iter >= max_iter_, + * and print the necessary information + * + * @return exit or not + */ +bool ESolver_OF::check_exit() { - this->conv = false; + this->conv_ = false; bool potConv = false; bool potHold = false; // if normdLdphi nearly remains unchanged bool energyConv = false; - if (this->normdLdphi < this->of_tolp) + if (this->normdLdphi_ < this->of_tolp_) potConv = true; - if (this->iter >= 3 - && std::abs(this->normdLdphi - this->normdLdphi_last) < 1e-10 - && std::abs(this->normdLdphi - this->normdLdphi_llast) < 1e-10) + if (this->iter_ >= 3 && std::abs(this->normdLdphi_ - this->normdLdphi_last_) < 1e-10 + && std::abs(this->normdLdphi_ - this->normdLdphi_llast_) < 1e-10) potHold = true; - if (this->iter >= 3 - && std::abs(this->energy_current - this->energy_last) < this->of_tole - && std::abs(this->energy_current - this->energy_llast) < this->of_tole) + if (this->iter_ >= 3 && std::abs(this->energy_current_ - this->energy_last_) < this->of_tole_ + && std::abs(this->energy_current_ - this->energy_llast_) < this->of_tole_) energyConv = true; - if (this->of_conv == "energy" && energyConv) + this->conv_ = (this->of_conv_ == "energy" && energyConv) || (this->of_conv_ == "potential" && potConv) + || (this->of_conv_ == "both" && potConv && energyConv); + + this->print_info(); + + if (this->conv_ || this->iter_ >= this->max_iter_) { - this->conv = true; return true; } - else if (this->of_conv == "potential" && potConv) - { - this->conv = true; - return true; // ============ temporary solution of potential convergence =========== - } - else if (this->of_conv == "potential" && potHold) + else if (this->of_conv_ == "potential" && potHold) { - GlobalV::ofs_warning << "ESolver_OF WARNING: " << - "The convergence of potential has not been reached, but the norm of potential nearly remains unchanged, set of_full_pw = 1 may work." << std::endl; + GlobalV::ofs_warning << "ESolver_OF WARNING: " + << "The convergence of potential has not been reached, but the norm of potential nearly " + "remains unchanged, set of_full_pw = 1 may work." + << std::endl; return true; } // ==================================================================== - else if (this->of_conv == "both" && potConv && energyConv) - { - this->conv = true; - return true; - } - else if (this->iter >= this->maxIter) - { - return true; - } else { return false; } } -// -// Print nessecary information -// -void ESolver_OF::printInfo() +/** + * @brief After optimization, output the charge density, effective potential, ..., if needed. + * + * @param istep + * @param ucell + */ +void ESolver_OF::after_opt(const int istep, UnitCell& ucell) { - if (this->iter == 0){ - std::cout << "======================== Running OFDFT ========================" << std::endl; - std::cout << "Iter Etot(Ha) Theta PotNorm deltaE(Ha)" << std::endl; - // cout << "======================================== Running OFDFT ========================================" << endl; - // cout << "Iter Etot(Ha) Theta PotNorm min/max(den) min/max(dE/dPhi)" << endl; - // cout << "============================================ OFDFT ========================================" << endl; - // cout << "Iter Etot(Ha) Theta PotNorm deltaRhoG deltaRhoR deltaE" << endl; - } - // ============ used to compare with PROFESS3.0 ================ - // double minDen = pelec->charge->rho[0][0]; - // double maxDen = pelec->charge->rho[0][0]; - // double minPot = this->pdEdphi[0][0]; - // double maxPot = this->pdEdphi[0][0]; - // for (int i = 0; i < this->nrxx; ++i) - // { - // if (pelec->charge->rho[0][i] < minDen) minDen = pelec->charge->rho[0][i]; - // if (pelec->charge->rho[0][i] > maxDen) maxDen = pelec->charge->rho[0][i]; - // if (this->pdEdphi[0][i] < minPot) minPot = this->pdEdphi[0][i]; - // if (this->pdEdphi[0][i] > maxPot) maxPot = this->pdEdphi[0][i]; - // } - std::cout << std::setw(6) << this->iter - << std::setw(22) << std::setiosflags(std::ios::scientific) << std::setprecision(12) << this->energy_current/2. - << std::setw(12) << std::setprecision(3) << this->theta[0] - << std::setw(12) << this->normdLdphi - << std::setw(12) << (this->energy_current - this->energy_last)/2. << std::endl; - // ============ test new convergence criterion ================= - // << setw(12) << this->deltaRhoG - // << setw(12) << this->deltaRhoR - // << setw(12) << this->energy_current - this->energy_last << endl; - // ============ used to compare with PROFESS3.0 ================ - // << setw(10) << minDen << "/ " << setw(12) << maxDen - // << setw(10) << minPot << "/ " << setw(10) << maxPot << endl; - // ============================================================= -} - -void ESolver_OF::afterOpt(const int istep) -{ - ModuleIO::output_convergence_after_scf(this->conv, this->pelec->f_en.etot); + ModuleIO::output_convergence_after_scf(this->conv_, this->pelec->f_en.etot); // save charge difference into files for charge extrapolation if (GlobalV::CALCULATION != "scf") { - this->CE.save_files(istep, - GlobalC::ucell, + this->CE_.save_files(istep, + ucell, #ifdef __MPI - this->pw_big, + this->pw_big, #endif - this->pelec->charge, - &this->sf); + this->pelec->charge, + &this->sf); } for (int is = 0; is < GlobalV::NSPIN; is++) @@ -1040,27 +519,26 @@ void ESolver_OF::afterOpt(const int istep) { std::stringstream ssc; ssc << GlobalV::global_out_dir << "SPIN" << is + 1 << "_CHG.cube"; - const double ef_tmp = this->pelec->eferm.get_efval(is); ModuleIO::write_rho( #ifdef __MPI - pw_big->bz, - pw_big->nbz, - pw_rho->nplane, - pw_rho->startz_current, + this->pw_big->bz, + this->pw_big->nbz, + this->pw_rho->nplane, + this->pw_rho->startz_current, #endif - pelec->charge->rho[is], + this->pelec->charge->rho[is], is, GlobalV::NSPIN, - iter, + this->iter_, ssc.str(), - pw_rho->nx, - pw_rho->ny, - pw_rho->nz, - ef_tmp, - &(GlobalC::ucell), + this->pw_rho->nx, + this->pw_rho->ny, + this->pw_rho->nz, + this->mu_[is], + &(ucell), 3); } - + if (GlobalV::out_pot == 1) // output the effective potential, sunliang 2023-03-16 { int precision = 3; // be consistent with esolver_ks_lcao.cpp @@ -1096,12 +574,14 @@ void ESolver_OF::afterOpt(const int istep) ssp.str(), this->pw_rho, this->pelec->charge, - &(GlobalC::ucell), - this->pelec->pot->get_fixed_v() - ); + &(ucell), + this->pelec->pot->get_fixed_v()); } } +/** + * @brief Output the FINAL_ETOT + */ void ESolver_OF::postprocess() { @@ -1109,272 +589,56 @@ void ESolver_OF::postprocess() GlobalV::ofs_running << std::setprecision(16); GlobalV::ofs_running << " !FINAL_ETOT_IS " << this->pelec->f_en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl; GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl; - // =============== for test =============== - // if (GlobalV::CAL_FORCE) - // { - // ModuleBase::matrix ff(GlobalC::ucell.nat, 3); - // this->cal_Force(ff); - // } - // if (GlobalV::CAL_STRESS) - // { - // double unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI,3) * 1.0e-8 / 10; - // ModuleBase::matrix stress(3,3); - // this->cal_Stress(stress); - // // stress *= unit_transform; - // // cout << "STRESS (GPa)" << endl; - // // for (int i = 0; i < 3; ++i) - // // { - // // cout << stress(i,0) << "\t" - // // << stress(i, 1) << "\t" << stress(i, 2) << endl; - // // } - // } } -// -// Get dL/dphi = dL/drho * drho/dphi = (dE/drho - mu) * 2 * ptempPhi and store it in rdLdphi -// -void ESolver_OF::calV(double *ptempPhi, double *rdLdphi) -{ - double **dEdtempPhi = new double*[GlobalV::NSPIN]; - double **tempPhi = new double*[GlobalV::NSPIN]; - - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - dEdtempPhi[is] = new double[this->nrxx]; - if (is == this->tnSpinFlag) - { - tempPhi[is] = ptempPhi; - } - else - { - tempPhi[is] = this->pphi[is]; - } - for (int ir = 0; ir < this->nrxx; ++ir) - { - this->ptempRho->rho[is][ir] = tempPhi[is][ir] * tempPhi[is][ir]; - } - } - - if(GlobalV::NSPIN==4) GlobalC::ucell.cal_ux(); - this->pelec->pot->update_from_charge(this->ptempRho, &GlobalC::ucell); - ModuleBase::matrix& vr_eff = this->pelec->pot->get_effective_v(); - - this->kineticPotential(this->ptempRho->rho, tempPhi, vr_eff); - for (int i = 0; i < this->nrxx; ++i) - { - dEdtempPhi[this->tnSpinFlag][i] = vr_eff(this->tnSpinFlag,i); - } - double tempMu = this->cal_mu(ptempPhi, dEdtempPhi[this->tnSpinFlag], this->nelec[this->tnSpinFlag]); - for (int i = 0; i < this->nrxx; ++i) - { - rdLdphi[i] = dEdtempPhi[this->tnSpinFlag][i] - 2. * tempMu * ptempPhi[i]; - } - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - delete[] dEdtempPhi[is]; - } - delete[] dEdtempPhi; - delete[] tempPhi; -} - -// -// Calculate dE/dTheta -// dE/dTheta = -// = -// -void ESolver_OF::caldEdtheta(double **ptempPhi, Charge* tempRho, double *ptheta, double *rdEdtheta) -{ - double *pdPhidTheta = new double[this->nrxx]; - - if(GlobalV::NSPIN==4) GlobalC::ucell.cal_ux(); - this->pelec->pot->update_from_charge(tempRho, &GlobalC::ucell); - ModuleBase::matrix& vr_eff = this->pelec->pot->get_effective_v(); - - this->kineticPotential(tempRho->rho, ptempPhi, vr_eff); - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - for (int ir = 0; ir < this->nrxx; ++ir) - { - this->pdEdphi[is][ir] = vr_eff(is,ir); - pdPhidTheta[ir] = - this->pphi[is][ir] * sin(ptheta[is]) + this->pdirect[is][ir] * cos(ptheta[is]); - } - rdEdtheta[is] = this->inner_product(this->pdEdphi[is], pdPhidTheta, this->nrxx, this->dV); - Parallel_Reduce::reduce_all(rdEdtheta[is]); - } - delete[] pdPhidTheta; -} - -// -// Calculate chemical potential mu. -// mu = / 2nelec. -// -double ESolver_OF::cal_mu(double *pphi, double *pdEdphi, double nelec) -{ - double mu = this->inner_product(pphi, pdEdphi, this->nrxx, this->dV); - Parallel_Reduce::reduce_all(mu); - mu = mu / (2.0*nelec); - return mu; -} - - -// ===================================================================== -// NOTE THIS FUNCTION SHOULD BE CALLEDD AFTER POTENTIAL HAS BEEN UPDATED -// ===================================================================== +/** + * @brief Calculate the total energy. + * NOTE THIS FUNCTION SHOULD BE CALLEDD AFTER POTENTIAL HAS BEEN UPDATED + * + * @return total energy + */ double ESolver_OF::cal_Energy() { this->pelec->cal_energies(2); - double eKE = this->kineticEnergy(); // kinetic energy - double ePP = 0.; // electron-ion interaction energy + double kinetic_energy = this->kinetic_energy(); // kinetic energy + double pseudopot_energy = 0.; // electron-ion interaction energy for (int is = 0; is < GlobalV::NSPIN; ++is) { - ePP += this->inner_product(this->pelec->pot->get_fixed_v(), pelec->charge->rho[is], this->nrxx, this->dV); + pseudopot_energy += this->inner_product(this->pelec->pot->get_fixed_v(), + pelec->charge->rho[is], + this->pw_rho->nrxx, + this->dV_); } - Parallel_Reduce::reduce_all(ePP); - this->pelec->f_en.etot += eKE + ePP; + Parallel_Reduce::reduce_all(pseudopot_energy); + this->pelec->f_en.ekinetic = kinetic_energy; + this->pelec->f_en.eion_elec = pseudopot_energy; + this->pelec->f_en.etot += kinetic_energy + pseudopot_energy; return this->pelec->f_en.etot; } - +/** + * @brief Calculate the force + * + * @param [out] force + */ void ESolver_OF::cal_Force(ModuleBase::matrix& force) { Forces ff(GlobalC::ucell.nat); ff.cal_force(force, *pelec, this->pw_rho, &this->symm, &sf); } +/** + * @brief Calculate the stress + * + * @param [out] stress + */ void ESolver_OF::cal_Stress(ModuleBase::matrix& stress) { - ModuleBase::matrix kinetic_stress; - kinetic_stress.create(3,3); - for (int i = 0; i < 3; ++i) - { - for (int j = 0; j < 3; ++j) - { - kinetic_stress(i,j) = 0.0; - } - } - - if (this->of_kinetic == "tf") - { - this->tf.get_stress(GlobalC::ucell.omega); - kinetic_stress += this->tf.stress; - } - else if (this->of_kinetic == "vw") - { - this->vw.get_stress(this->pphi, this->pw_rho); - kinetic_stress += this->vw.stress; - } - else if (this->of_kinetic == "wt") - { - this->tf.get_stress(GlobalC::ucell.omega); - this->vw.get_stress(this->pphi, this->pw_rho); - this->wt.get_stress(GlobalC::ucell.omega, pelec->charge->rho, this->pw_rho, GlobalV::of_vw_weight); - kinetic_stress += this->tf.stress + this->vw.stress + this->wt.stress; - } - else if (this->of_kinetic == "tf+") - { - this->tf.get_stress(GlobalC::ucell.omega); - this->vw.get_stress(this->pphi, this->pw_rho); - kinetic_stress += this->tf.stress + this->vw.stress; - } - else if (this->of_kinetic == "lkt") - { - this->lkt.get_stress(GlobalC::ucell.omega, pelec->charge->rho, this->pw_rho); - this->vw.get_stress(pelec->charge->rho, this->pw_rho); - kinetic_stress += this->lkt.stress + this->vw.stress; - } + ModuleBase::matrix kinetic_stress_; + kinetic_stress_.create(3, 3); + this->kinetic_stress(kinetic_stress_); OF_Stress_PW ss(this->pelec, this->pw_rho); - ss.cal_stress(stress, kinetic_stress, GlobalC::ucell, &this->symm, &sf, &kv); -} - -// Calculated kinetic potential and plus it to &rpot, return (rpot + kietic potential) * 2 * pphiInpt -void ESolver_OF::kineticPotential(double **prho, double **pphiInpt, ModuleBase::matrix &rpot) -{ - if (this->of_kinetic == "tf") - { - this->tf.tf_potential(prho, rpot); - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - for (int ir = 0; ir < this->nrxx; ++ir) - { - rpot(is,ir) *= 2.0 * pphiInpt[is][ir]; - } - } - } - else if (this->of_kinetic == "vw") - { - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - for (int ir = 0; ir < this->nrxx; ++ir) - { - rpot(is,ir) *= 2.0 * pphiInpt[is][ir]; - } - } - this->vw.vW_potential(pphiInpt, this->pw_rho, rpot); - } - else if (this->of_kinetic == "wt") - { - this->tf.tf_potential(prho, rpot); - this->wt.WT_potential(prho, this->pw_rho, rpot); - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - for (int ir = 0; ir < this->nrxx; ++ir) - { - rpot(is,ir) *= 2.0 * pphiInpt[is][ir]; - } - } - this->vw.vW_potential(pphiInpt, this->pw_rho, rpot); - } - else if (this->of_kinetic == "tf+") - { - this->tf.tf_potential(prho, rpot); - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - for (int ir = 0; ir < this->nrxx; ++ir) - { - rpot(is,ir) *= 2.0 * pphiInpt[is][ir]; - } - } - this->vw.vW_potential(pphiInpt, this->pw_rho, rpot); - } - else if (this->of_kinetic == "lkt") - { - this->lkt.lkt_potential(prho, this->pw_rho, rpot); - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - for (int ir = 0; ir < this->nrxx; ++ir) - { - rpot(is,ir) *= 2.0 * pphiInpt[is][ir]; - } - } - this->vw.vW_potential(pphiInpt, this->pw_rho, rpot); - } -} - -// Return the kinetic energy -double ESolver_OF::kineticEnergy() -{ - double kinetic = 0.; - if (this->of_kinetic == "tf") - { - kinetic += this->tf.TFenergy; - } - else if (this->of_kinetic == "vw") - { - kinetic += this->vw.vWenergy; - } - else if (this->of_kinetic == "wt") - { - kinetic += this->tf.TFenergy + this->vw.vWenergy + this->wt.WTenergy; - } - else if (this->of_kinetic == "tf+") - { - kinetic += this->tf.TFenergy + this->vw.vWenergy; - } - else if (this->of_kinetic == "lkt") - { - kinetic += this->lkt.LKTenergy + this->vw.vWenergy; - } - return kinetic; + ss.cal_stress(stress, kinetic_stress_, GlobalC::ucell, &this->symm, &sf, &kv); } -} \ No newline at end of file +} // namespace ModuleESolver \ No newline at end of file diff --git a/source/module_esolver/esolver_of.h b/source/module_esolver/esolver_of.h index fec74c8c7c..ab847321be 100644 --- a/source/module_esolver/esolver_of.h +++ b/source/module_esolver/esolver_of.h @@ -2,179 +2,137 @@ #define ESOLVER_OF_H #include "esolver_fp.h" -#include "module_base/opt_TN.hpp" #include "module_base/opt_DCsrch.h" -#include "module_psi/psi.h" -#include "module_elecstate/module_charge/charge_extra.h" // liuyu add 2022-11-07 +#include "module_base/opt_TN.hpp" +#include "module_elecstate/module_charge/charge.h" +#include "module_elecstate/module_charge/charge_extra.h" // liuyu add 2022-11-07 +#include "module_hamilt_pw/hamilt_ofdft/kedf_lkt.h" #include "module_hamilt_pw/hamilt_ofdft/kedf_tf.h" #include "module_hamilt_pw/hamilt_ofdft/kedf_vw.h" #include "module_hamilt_pw/hamilt_ofdft/kedf_wt.h" -#include "module_hamilt_pw/hamilt_ofdft/kedf_lkt.h" -#include "module_elecstate/module_charge/charge.h" +#include "module_psi/psi.h" namespace ModuleESolver { -class ESolver_OF: public ESolver_FP +class ESolver_OF : public ESolver_FP { -// =========== TO DO LIST ============= -// MORE KEDF -// GAMMA ONLY -// SPIN POLARISE -public: - psi::Psi* psi=nullptr; - - ESolver_OF() - { - this->classname = "ESolver_OF"; - this->task = new char[60]; - } + public: + ESolver_OF(); + ~ESolver_OF(); - ~ESolver_OF() - { - if(this->psi != nullptr) - { - delete psi; - } - if (this->pdirect != NULL) - { - for (int i = 0; i < GlobalV::NSPIN; ++i) - { - delete[] this->pdirect[i]; - } - delete[] this->pdirect; - } - if (this->pphi != NULL) delete[] this->pphi; - if (this->pdLdphi != NULL) - { - for (int i = 0; i < GlobalV::NSPIN; ++i) - { - delete[] this->pdLdphi[i]; - } - delete[] this->pdLdphi; - } - if (this->pdEdphi != NULL) - { - for (int i = 0; i < GlobalV::NSPIN; ++i) - { - delete[] this->pdEdphi[i]; - } - delete[] this->pdEdphi; - } - if (this->precipDir != NULL) - { - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - delete[] this->precipDir[is]; - } - delete[] this->precipDir; - } - - if (this->nelec != NULL) delete[] this->nelec; - if (this->theta != NULL) delete[] this->theta; - if (this->mu != NULL) delete[] this->mu; - if (this->task != NULL) delete[] this->task; - if (this->opt_cg_mag != NULL) delete this->opt_cg_mag; - delete this->ptempRho; - } - - virtual void Init(Input &inp, UnitCell &ucell) override; - virtual void init_after_vc(Input &inp, UnitCell &ucell) override; + virtual void Init(Input& inp, UnitCell& ucell) override; + virtual void init_after_vc(Input& inp, UnitCell& ucell) override; virtual void Run(int istep, UnitCell& ucell) override; virtual void postprocess() override; virtual double cal_Energy() override; - virtual void cal_Force(ModuleBase::matrix &force) override; - virtual void cal_Stress(ModuleBase::matrix &stress) override; + virtual void cal_Force(ModuleBase::matrix& force) override; + virtual void cal_Stress(ModuleBase::matrix& stress) override; - virtual int getniter() override { - return this->iter; + virtual int getniter() override + { + return this->iter_; } -private: - // kinetic energy density functionals - KEDF_TF tf; - KEDF_vW vw; - KEDF_WT wt; - KEDF_LKT lkt; + private: + // ======================= variables ========================== + // ---------- the kinetic energy density functionals ---------- + KEDF_TF* tf_ = nullptr; + KEDF_vW* vw_ = nullptr; + KEDF_WT* wt_ = nullptr; + KEDF_LKT* lkt_ = nullptr; // charge extrapolation liuyu add 2022-11-07 - Charge_Extra CE; - - // optimization methods - ModuleBase::Opt_CG opt_cg; - ModuleBase::Opt_TN opt_tn; - ModuleBase::Opt_DCsrch opt_dcsrch; - ModuleBase::Opt_CG *opt_cg_mag = NULL; // for spin2 case, under testing - - // from Input - std::string of_kinetic = "wt"; // Kinetic energy functional, such as TF, VW, WT - std::string of_method = "tn"; // optimization method, include cg1, cg2, tn (default), bfgs - std::string of_conv = "energy"; // select the convergence criterion, potential, energy (default), or both - double of_tole = 2e-6; // tolerance of the energy change (in Ry) for determining the convergence, default=2e-6 Ry - double of_tolp = 1e-5; // tolerance of potential for determining the convergence, default=1e-5 in a.u. - int maxIter = 50; // scf_nmax - - // parameters from other module - int nrxx = 0; // PWBASIS - double dV = 0; // CELL - double *nelec = NULL; // number of electrons with each spin - - // used in density optimization - int iter = 0; // iteration number - double **pdirect = NULL; // optimization direction of phi, which is sqrt(rho) - std::complex **precipDir = NULL; // direction in reciprocal space, used when of_full_pw=false. - double *theta = NULL; // step length - double **pdEdphi = NULL; // dE/dphi - double **pdLdphi = NULL; // dL/dphi - double **pphi = NULL; // pphi[i] = ppsi.get_pointer(i), which will be freed in ~Psi(). - char *task = NULL; // used in line search - double *mu = NULL; // chemical potential - int tnSpinFlag = -1; // spin flag used in calV, which will be called by opt_tn - int maxDCsrch = 200; // max no. of line search - int flag = -1; // flag of TN - - Charge* ptempRho = nullptr; // used in line search - - // // test rho convergence criterion - // double *pdeltaRhoHar = NULL; // 4pi*rhog/k^2 - // double deltaRhoG = 0.; // 1/2\iint{deltaRho(r)deltaRho(r')/|r-r'|drdr'} - // double deltaRhoR = 0.; // \int{|deltaRho(r)|dr} - - // used in convergence check - bool conv = false; - double energy_llast = 0; - double energy_last = 0; - double energy_current = 0; - double normdLdphi_llast = 100; - double normdLdphi_last = 100; - double normdLdphi = 100.; - - // main process of OFDFT - void beforeOpt(const int istep); - void updateV(); - void solveV(); - void getNextDirect(); - void updateRho(); - bool checkExit(); - void printInfo(); - void afterOpt(const int istep); - - // tools - void calV(double *ptempPhi, double *rdLdphi); - void caldEdtheta(double **ptempPhi, Charge* ptempRho, double *ptheta, double *rdEdtheta); - double cal_mu(double *pphi, double *pdEdphi, double nelec); - double inner_product(double *pa, double *pb, int length, double dV=1) + Charge_Extra CE_; + + // ----------------- the optimization methods ------------------ + ModuleBase::Opt_CG* opt_cg_ = nullptr; + ModuleBase::Opt_TN* opt_tn_ = nullptr; + ModuleBase::Opt_DCsrch* opt_dcsrch_ = nullptr; + ModuleBase::Opt_CG* opt_cg_mag_ = nullptr; // for spin2 case, under testing + + // ----------------- necessary parameters from INPUT ------------ + std::string of_kinetic_ = "wt"; // Kinetic energy functional, such as TF, VW, WT + std::string of_method_ = "tn"; // optimization method, include cg1, cg2, tn (default), bfgs + std::string of_conv_ = "energy"; // select the convergence criterion, potential, energy (default), or both + double of_tole_ = 2e-6; // tolerance of the energy change (in Ry) for determining the convergence, default=2e-6 Ry + double of_tolp_ = 1e-5; // tolerance of potential for determining the convergence, default=1e-5 in a.u. + int max_iter_ = 50; // scf_nmax + + // ------------------ parameters from other module -------------- + double dV_ = 0; // volume of one grid point in real space + double* nelec_ = nullptr; // number of electrons with each spin + + // ----- parameters and arrays used in density optimization ----- + int iter_ = 0; // iteration number + double** pdirect_ = nullptr; // optimization direction of phi, which is sqrt(rho) + std::complex** precip_dir_ = nullptr; // direction in reciprocal space, used when of_full_pw=false. + double* theta_ = nullptr; // step length + double** pdEdphi_ = nullptr; // dE/dphi + double** pdLdphi_ = nullptr; // dL/dphi + double** pphi_ = nullptr; // pphi[i] = ppsi.get_pointer(i), which will be freed in ~Psi(). + char* task_ = nullptr; // used in line search + double* mu_ = nullptr; // chemical potential + int tn_spin_flag_ = -1; // spin flag used in cal_potential, which will be called by opt_tn + int max_dcsrch_ = 200; // max no. of line search + int flag_ = -1; // flag of TN + Charge* ptemp_rho_ = nullptr; // used in line search + psi::Psi* psi_ = nullptr; // sqrt(rho) + + // ----------------- used for convergence check ------------------- + bool conv_ = false; + double energy_llast_ = 0; + double energy_last_ = 0; + double energy_current_ = 0; + double normdLdphi_llast_ = 100; + double normdLdphi_last_ = 100; + double normdLdphi_ = 100.; + + // ==================== main process of OFDFT ====================== + void before_opt(const int istep, UnitCell& ucell); + void update_potential(UnitCell& ucell); + void optimize(UnitCell& ucell); + void update_rho(); + bool check_exit(); + void after_opt(const int istep, UnitCell& ucell); + + // ============================ tools =============================== + // --------------------- initialize --------------------------------- + void init_elecstate(UnitCell& ucell); + void allocate_array(); + + // --------------------- calculate physical qualities --------------- + void cal_potential(double* ptemp_phi, double* rdLdphi); + void cal_dEdtheta(double** ptemp_phi, Charge* temp_rho, UnitCell& ucell, double* ptheta, double* rdEdtheta); + double cal_mu(double* pphi, double* pdEdphi, double nelec); + + // --------------------- determine the optimization direction ------- + void adjust_direction(); + void check_direction(double* dEdtheta, double** ptemp_phi, UnitCell& ucell); + void test_direction(double* dEdtheta, double** ptemp_phi, UnitCell& ucell); + + // --------------------- output the necessary information ----------- + void print_info(); + + // --------------------- interface to blas -------------------------- + double inner_product(double* pa, double* pb, int length, double dV = 1) { - double innerproduct = 0.; - for (int i = 0; i < length; ++i) innerproduct += pa[i] * pb[i]; + double innerproduct = BlasConnector::dot(length, pa, 1, pb, 1); innerproduct *= dV; return innerproduct; } - // interfaces to KEDF - void kineticPotential(double **prho, double **pphi, ModuleBase::matrix &rpot); - double kineticEnergy(); + // ---------------------- interfaces to KEDF ------------------------ + void init_kedf(Input& inp); + void kinetic_potential(double** prho, double** pphi, ModuleBase::matrix& rpot); + double kinetic_energy(); + void kinetic_stress(ModuleBase::matrix& kinetic_stress); + + // ---------------------- interfaces to optimization methods -------- + void init_opt(); + void get_direction(); + void get_step_length(double* dEdtheta, double** ptemp_phi, UnitCell& ucell); }; -} +} // namespace ModuleESolver #endif \ No newline at end of file diff --git a/source/module_esolver/esolver_of_interface.cpp b/source/module_esolver/esolver_of_interface.cpp new file mode 100644 index 0000000000..97ca0d471e --- /dev/null +++ b/source/module_esolver/esolver_of_interface.cpp @@ -0,0 +1,415 @@ +#include "esolver_of.h" +#include "module_hamilt_pw/hamilt_pwdft/global.h" + +namespace ModuleESolver +{ +/** + * @brief [Interface to kedf] + * Initialize the KEDFs. + * + * @param inp + */ +void ESolver_OF::init_kedf(Input& inp) +{ + if (this->of_kinetic_ == "tf" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt") + { + if (this->tf_ == nullptr) + this->tf_ = new KEDF_TF(); + this->tf_->set_para(this->pw_rho->nrxx, this->dV_, inp.of_tf_weight); + } + if (this->of_kinetic_ == "vw" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt" + || this->of_kinetic_ == "lkt") + { + if (this->vw_ == nullptr) + this->vw_ = new KEDF_vW(); + this->vw_->set_para(this->dV_, inp.of_vw_weight); + } + if (this->of_kinetic_ == "wt") + { + if (this->wt_ == nullptr) + this->wt_ = new KEDF_WT(); + this->wt_->set_para(this->dV_, + inp.of_wt_alpha, + inp.of_wt_beta, + this->nelec_[0], + inp.of_tf_weight, + inp.of_vw_weight, + inp.of_wt_rho0, + inp.of_hold_rho0, + inp.of_read_kernel, + inp.of_kernel_file, + this->pw_rho); + } + if (this->of_kinetic_ == "lkt") + { + if (this->lkt_ == nullptr) + this->lkt_ = new KEDF_LKT(); + this->lkt_->set_para(this->dV_, inp.of_lkt_a); + } +} + +/** + * @brief [Interface to kedf] + * Calculated the kinetic potential and plus it to rpot, + * + * @param [in] prho charge density + * @param [in] pphi phi^2 = rho + * @param [out] rpot rpot => (rpot + kietic potential) * 2 * pphi + */ +void ESolver_OF::kinetic_potential(double** prho, double** pphi, ModuleBase::matrix& rpot) +{ + if (this->of_kinetic_ == "tf" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt") + { + this->tf_->tf_potential(prho, rpot); + } + if (this->of_kinetic_ == "wt") + { + this->wt_->wt_potential(prho, this->pw_rho, rpot); + } + if (this->of_kinetic_ == "lkt") + { + this->lkt_->lkt_potential(prho, this->pw_rho, rpot); + } + + // Before call vw_potential, change rpot to rpot * 2 * pphi + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) + { + rpot(is, ir) *= 2.0 * pphi[is][ir]; + } + } + + if (this->of_kinetic_ == "vw" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt" + || this->of_kinetic_ == "lkt") + { + this->vw_->vw_potential(pphi, this->pw_rho, rpot); + } +} + +/** + * @brief [Interface to kedf] + * Return the kinetic energy + * + * @return kinetic energy + */ +double ESolver_OF::kinetic_energy() +{ + double kinetic_energy = 0.; + + if (this->of_kinetic_ == "tf" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt") + { + kinetic_energy += this->tf_->tf_energy; + } + if (this->of_kinetic_ == "vw" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt" + || this->of_kinetic_ == "lkt") + { + kinetic_energy += this->vw_->vw_energy; + } + if (this->of_kinetic_ == "wt") + { + kinetic_energy += this->wt_->wt_energy; + } + if (this->of_kinetic_ == "lkt") + { + kinetic_energy += this->lkt_->lkt_energy; + } + + return kinetic_energy; +} + +/** + * @brief [Interface to kedf] + * Calculate the stress of kedf + * + * @param [out] kinetic_stress_ + */ +void ESolver_OF::kinetic_stress(ModuleBase::matrix& kinetic_stress_) +{ + for (int i = 0; i < 3; ++i) + { + for (int j = 0; j < 3; ++j) + { + kinetic_stress_(i, j) = 0.0; + } + } + + if (this->of_kinetic_ == "tf" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt") + { + this->tf_->get_stress(this->pelec->omega); + kinetic_stress_ += this->tf_->stress; + } + if (this->of_kinetic_ == "vw" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt" + || this->of_kinetic_ == "lkt") + { + this->vw_->get_stress(this->pphi_, this->pw_rho); + kinetic_stress_ += this->vw_->stress; + } + if (this->of_kinetic_ == "wt") + { + this->wt_->get_stress(pelec->charge->rho, this->pw_rho, GlobalV::of_vw_weight); + kinetic_stress_ += this->wt_->stress; + } + if (this->of_kinetic_ == "lkt") + { + this->lkt_->get_stress(pelec->charge->rho, this->pw_rho); + kinetic_stress_ += this->lkt_->stress; + } +} + +/** + * @brief [Interface to opt] + * Initialize the opts + */ +void ESolver_OF::init_opt() +{ + if (this->opt_dcsrch_ == nullptr) + this->opt_dcsrch_ = new ModuleBase::Opt_DCsrch(); + + if (this->of_method_ == "tn") + { + if (this->opt_tn_ == nullptr) + this->opt_tn_ = new ModuleBase::Opt_TN(); + this->opt_tn_->allocate(this->pw_rho->nrxx); + this->opt_tn_->set_para(this->dV_); + } + else if (this->of_method_ == "cg1" || this->of_method_ == "cg2") + { + if (this->opt_cg_ == nullptr) + this->opt_cg_ = new ModuleBase::Opt_CG(); + this->opt_cg_->allocate(this->pw_rho->nrxx); + this->opt_cg_->set_para(this->dV_); + this->opt_dcsrch_->set_paras(1e-4, 1e-2); + } + else if (this->of_method_ == "bfgs") + { + ModuleBase::WARNING_QUIT("esolver_of", "BFGS is not supported now."); + return; + } + + // optimize theta if nspin=2 + if (GlobalV::NSPIN == 2) + { + this->opt_cg_mag_ = new ModuleBase::Opt_CG; + this->opt_cg_mag_->allocate(GlobalV::NSPIN); + } +} + +/** + * @brief [Interface to opt] + * Call optimization methods to get the optimization direction + */ +void ESolver_OF::get_direction() +{ + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + if (this->of_method_ == "tn") + { + this->tn_spin_flag_ = is; + opt_tn_->next_direct(this->pphi_[is], + this->pdLdphi_[is], + this->flag_, + this->pdirect_[is], + this, + &ESolver_OF::cal_potential); + } + else if (this->of_method_ == "cg1") + { + opt_cg_->next_direct(this->pdLdphi_[is], 1, this->pdirect_[is]); + } + else if (this->of_method_ == "cg2") + { + opt_cg_->next_direct(this->pdLdphi_[is], 2, this->pdirect_[is]); + } + else if (this->of_method_ == "bfgs") + { + return; + } + else + { + ModuleBase::WARNING_QUIT("ESolver_OF", "of_method must be one of CG, TN, or BFGS."); + } + } +} + +/** + * @brief [Interface to opt] + * Call line search to find the best step length + * + * @param dEdtheta d E / d theta + * @param ptemp_phi + * @param ucell + */ +void ESolver_OF::get_step_length(double* dEdtheta, double** ptemp_phi, UnitCell& ucell) +{ + double temp_energy = 0.; // energy of temp_phi and temp_rho + double kinetic_energy = 0.; // kinetic energy + double pseudopot_energy = 0.; // electron-ion interaction energy + if (GlobalV::NSPIN == 1) + { + int numDC = 0; // iteration number of line search + strcpy(this->task_, "START"); + while (true) + { + // update energy + this->pelec->cal_energies(2); + temp_energy = this->pelec->f_en.etot; + kinetic_energy = this->kinetic_energy(); + pseudopot_energy = this->inner_product(this->pelec->pot->get_fixed_v(), + this->ptemp_rho_->rho[0], + this->pw_rho->nrxx, + this->dV_); + Parallel_Reduce::reduce_all(pseudopot_energy); + temp_energy += kinetic_energy + pseudopot_energy; + + // line search to update theta[0] + this->opt_dcsrch_->dcSrch(temp_energy, dEdtheta[0], this->theta_[0], this->task_); + numDC++; + + // decide what to do next according to the output of line search + if (strncmp(this->task_, "FG", 2) == 0) // continue line search + { + // update tempPhi and tempRho + for (int i = 0; i < this->pw_rho->nrxx; ++i) + { + ptemp_phi[0][i] + = this->pphi_[0][i] * cos(this->theta_[0]) + this->pdirect_[0][i] * sin(this->theta_[0]); + this->ptemp_rho_->rho[0][i] = ptemp_phi[0][i] * ptemp_phi[0][i]; + } + + // get dEdtheta of new tempPhi and tempRho + this->cal_dEdtheta(ptemp_phi, this->ptemp_rho_, ucell, this->theta_, dEdtheta); + + if (numDC > this->max_dcsrch_) + { + GlobalV::ofs_warning << "ESolver_OF linesearch: WARNING " + << "excedd the max iter number." << std::endl; + break; + } + } + else if (strncmp(this->task_, "CO", 2) == 0) // convergence achieved + { + break; + } + else if (strncmp(this->task_, "WA", 2) == 0) // warning of line search + { + GlobalV::ofs_warning << "ESolver_OF linesearch: WARNING " << this->task_ << std::endl; + std::cout << this->task_ << std::endl; + break; + } + else if (strncmp(this->task_, "ER", 2) == 0) // ERROR in line search + { + GlobalV::ofs_warning << "ESolver_OF linesearch: ERROR " << this->task_ << std::endl; + std::cout << this->task_ << std::endl; + break; + } + } + } + else if (GlobalV::NSPIN == 2) + { + ModuleBase::WARNING_QUIT("esolver_of", "Sorry, SPIN2 case is not supported by OFDFT for now."); + // ========================== Under testing ========================== + // this->opt_cg_mag_->refresh(); + + // double *pthetaDir = new double[GlobalV::NSPIN]; + // double *temp_theta = new double[GlobalV::NSPIN]; + // ModuleBase::GlobalFunc::ZEROS(pthetaDir, GlobalV::NSPIN); + // ModuleBase::GlobalFunc::ZEROS(temp_theta, GlobalV::NSPIN); + // double thetaAlpha = 0.; + // double alphaTol = 1e-4; + // double maxThetaDir = 0.; + // double dEdalpha = 0.; + // int thetaIter = 0; + // int numDC = 0; + + // while (true) + // { + // this->opt_cg_mag_->next_direct(dEdtheta, 1, pthetaDir); + + // dEdalpha = this->inner_product(dEdtheta, pthetaDir, 2, 1.); + + // if (dEdalpha >= 0.) + // { + // for (int is = 0; is < GlobalV::NSPIN; ++is) + // { + // pthetaDir[is] = -dEdtheta[is]; + // } + // dEdalpha = this->inner_product(dEdtheta, pthetaDir, 2, 1); + // } + + // maxThetaDir = max(abs(pthetaDir[0]), abs(pthetaDir[1])); + // thetaAlpha = min(0.1, 0.1*ModuleBase::PI/maxThetaDir); + + // // line search along thetaDir to find thetaAlpha + // this->opt_dcsrch_->set_paras(1e-4, 1e-2, 1e-12, 0., ModuleBase::PI/maxThetaDir); + // strcpy(this->task_, "START"); + // numDC = 0; + // while(true) + // { + // this->pelec->f_en.calculate_etot(this->pw_rho->nrxx, this->pw_rho->nxyz); + // temp_energy = this->pelec->f_en.etot; + // kinetic_energy = this->kinetic_energy(); + // pseudopot_energy = 0.; + // for (int is = 0; is < GlobalV::NSPIN; ++is) { + // pseudopot_energy += this->inner_product(GlobalC::pot.vltot, ptemp_rho_[is], + // this->pw_rho->nrxx, this->dV_); + // } + // Parallel_Reduce::reduce_all(pseudopot_energy); + // temp_energy += kinetic_energy + pseudopot_energy; + // this->opt_dcsrch_->dcSrch(temp_energy, dEdalpha, thetaAlpha, this->task_); + // numDC++; + + // if (strncmp(this->task_, "FG", 2) == 0) + // { + // for (int is = 0; is < GlobalV::NSPIN; ++is) + // { + // temp_theta[is] = this->theta_[is] + thetaAlpha * pthetaDir[is]; + // for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) + // { + // ptemp_phi[is][ir] = this->pphi_[is][ir] * cos(temp_theta[is]) + + // this->pdirect_[is][ir] * sin(temp_theta[is]); ptemp_rho_[is][ir] = ptemp_phi[is][ir] + // * ptemp_phi[is][ir]; + // } + // } + // this->cal_dEdtheta(ptemp_phi, ptemp_rho_, temp_theta, dEdtheta); + // dEdalpha = this->inner_product(dEdtheta, pthetaDir, 2, 1); + + // if (numDC > 10) + // { + // GlobalV::ofs_warning << "ESolver_OF linesearch: WARNING " << "excedd the max iter + // number." << endl; break; + // } + // } + // else if (strncmp(this->task_, "CO", 2) == 0) + // { + // break; + // } + // else if (strncmp(this->task_, "WA", 2) == 0) + // { + // GlobalV::ofs_warning << "ESolver_OF linesearch: WARNING " << this->task_ << std::endl; + // cout << this->task_ << endl; + // break; + // } + // else if (strncmp(this->task_, "ER", 2) == 0) + // { + // GlobalV::ofs_warning << "ESolver_OF linesearch: ERROR " << this->task_ << std::endl; + // cout << this->task_ << endl; + // break; + // } + // } + + // for (int is = 0; is < GlobalV::NSPIN; ++is) this->theta_[is] += thetaAlpha * pthetaDir[is]; + // if (sqrt(dEdtheta[0] * dEdtheta[0] + dEdtheta[1] * dEdtheta[1]) < alphaTol) break; + // thetaIter++; + // if (thetaIter > 2) break; + // } + // delete[] temp_theta; + // delete[] pthetaDir; + // ========================== Under testing ========================== + } + else if (GlobalV::NSPIN == 4) + { + ModuleBase::WARNING_QUIT("esolver_of", "Sorry, SPIN4 case is not supported by OFDFT for now."); + } +} +} // namespace ModuleESolver \ No newline at end of file diff --git a/source/module_esolver/esolver_of_tool.cpp b/source/module_esolver/esolver_of_tool.cpp new file mode 100644 index 0000000000..6eb398aaeb --- /dev/null +++ b/source/module_esolver/esolver_of_tool.cpp @@ -0,0 +1,511 @@ +#include "esolver_of.h" +#include "module_base/formatter.h" +#include "module_base/memory.h" +#include "module_elecstate/potentials/efield.h" +#include "module_elecstate/potentials/gatefield.h" +#include "module_hamilt_pw/hamilt_pwdft/global.h" + +namespace ModuleESolver +{ + +/** + * @brief Initialize this->pelec, as well as this->pelec->pot + * + * @param ucell + */ +void ESolver_OF::init_elecstate(UnitCell& ucell) +{ + delete this->pelec; + this->pelec = new elecstate::ElecState((Charge*)(&chr), this->pw_rho, pw_big); + + this->pelec->charge->allocate(GlobalV::NSPIN); + this->pelec->omega = ucell.omega; + + delete this->pelec->pot; + this->pelec->pot = new elecstate::Potential(this->pw_rhod, + this->pw_rho, + &ucell, + &(GlobalC::ppcell.vloc), + &(this->sf), + &(this->pelec->f_en.etxc), + &(this->pelec->f_en.vtxc)); + // There is no Operator in ESolver_OF, register Potentials here! + std::vector pot_register_in; + if (GlobalV::VION_IN_H) + { + pot_register_in.push_back("local"); + } + if (GlobalV::VH_IN_H) + { + pot_register_in.push_back("hartree"); + } + // no variable can choose xc, maybe it is necessary + pot_register_in.push_back("xc"); + if (GlobalV::imp_sol) + { + pot_register_in.push_back("surchem"); + } + if (GlobalV::EFIELD_FLAG) + { + pot_register_in.push_back("efield"); + } + if (GlobalV::GATE_FLAG) + { + pot_register_in.push_back("gatefield"); + } + // only Potential is not empty, Veff and Meta are available + if (pot_register_in.size() > 0) + { + // register Potential by gathered operator + this->pelec->pot->pot_register(pot_register_in); + } +} + +/** + * @brief Allocate the arrays, as well as this->psi_ and this->ptemp_rho_. + */ +void ESolver_OF::allocate_array() +{ + // Initialize the "wavefunction", which is sqrt(rho) + this->psi_ = new psi::Psi(1, GlobalV::NSPIN, this->pw_rho->nrxx); + ModuleBase::Memory::record("OFDFT::Psi", sizeof(double) * GlobalV::NSPIN * this->pw_rho->nrxx); + this->pphi_ = new double*[GlobalV::NSPIN]; + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + this->pphi_[is] = this->psi_->get_pointer(is); + } + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT PHI"); + + // initialize chemical potential, step length, ... + delete this->ptemp_rho_; + this->ptemp_rho_ = new Charge(); + this->ptemp_rho_->set_rhopw(this->pw_rho); + this->ptemp_rho_->allocate(GlobalV::NSPIN); + + this->mu_ = new double[GlobalV::NSPIN]; + this->theta_ = new double[GlobalV::NSPIN]; + this->pdLdphi_ = new double*[GlobalV::NSPIN]; + this->pdEdphi_ = new double*[GlobalV::NSPIN]; + this->pdirect_ = new double*[GlobalV::NSPIN]; + this->precip_dir_ = new std::complex*[GlobalV::NSPIN]; + + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + this->pdLdphi_[is] = new double[this->pw_rho->nrxx]; + this->pdEdphi_[is] = new double[this->pw_rho->nrxx]; + this->pdirect_[is] = new double[this->pw_rho->nrxx]; + this->precip_dir_[is] = new std::complex[pw_rho->npw]; + } + ModuleBase::Memory::record("OFDFT::pdLdphi_", sizeof(double) * GlobalV::NSPIN * this->pw_rho->nrxx); + ModuleBase::Memory::record("OFDFT::pdEdphi_", sizeof(double) * GlobalV::NSPIN * this->pw_rho->nrxx); + ModuleBase::Memory::record("OFDFT::pdirect_", sizeof(double) * GlobalV::NSPIN * this->pw_rho->nrxx); + ModuleBase::Memory::record("OFDFT::precip_dir_", sizeof(std::complex) * GlobalV::NSPIN * this->pw_rho->npw); +} + +/** + * @brief Get dL/dphi = dL/drho * drho/dphi = (dE/drho - mu) * 2 * ptemp_phi and store it in rdLdphi + * + * @param [in] ptemp_phi phi + * @param [out] rdLdphi dL/dphi + */ +void ESolver_OF::cal_potential(double* ptemp_phi, double* rdLdphi) +{ + double** dEdtemp_phi = new double*[GlobalV::NSPIN]; + double** temp_phi = new double*[GlobalV::NSPIN]; + + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + dEdtemp_phi[is] = new double[this->pw_rho->nrxx]; + if (is == this->tn_spin_flag_) + { + temp_phi[is] = ptemp_phi; + } + else + { + temp_phi[is] = this->pphi_[is]; + } + for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) + { + this->ptemp_rho_->rho[is][ir] = temp_phi[is][ir] * temp_phi[is][ir]; + } + } + + if (GlobalV::NSPIN == 4) + GlobalC::ucell.cal_ux(); + this->pelec->pot->update_from_charge(this->ptemp_rho_, &GlobalC::ucell); + ModuleBase::matrix& vr_eff = this->pelec->pot->get_effective_v(); + + this->kinetic_potential(this->ptemp_rho_->rho, temp_phi, vr_eff); + for (int i = 0; i < this->pw_rho->nrxx; ++i) + { + dEdtemp_phi[this->tn_spin_flag_][i] = vr_eff(this->tn_spin_flag_, i); + } + double temp_mu = this->cal_mu(ptemp_phi, dEdtemp_phi[this->tn_spin_flag_], this->nelec_[this->tn_spin_flag_]); + for (int i = 0; i < this->pw_rho->nrxx; ++i) + { + rdLdphi[i] = dEdtemp_phi[this->tn_spin_flag_][i] - 2. * temp_mu * ptemp_phi[i]; + } + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + delete[] dEdtemp_phi[is]; + } + delete[] dEdtemp_phi; + delete[] temp_phi; +} + +/** + * @brief Calculate dE/dTheta and store it in rdEdtheta. + * dE/dTheta = + * = + * + * @param [in] ptemp_phi + * @param [in] temp_rho + * @param [in] ucell + * @param [in] ptheta + * @param [out] rdEdtheta dE/dTheta + */ +void ESolver_OF::cal_dEdtheta(double** ptemp_phi, Charge* temp_rho, UnitCell& ucell, double* ptheta, double* rdEdtheta) +{ + double* dphi_dtheta = new double[this->pw_rho->nrxx]; + + if (GlobalV::NSPIN == 4) + ucell.cal_ux(); + this->pelec->pot->update_from_charge(temp_rho, &ucell); + ModuleBase::matrix& vr_eff = this->pelec->pot->get_effective_v(); + + this->kinetic_potential(temp_rho->rho, ptemp_phi, vr_eff); + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) + { + this->pdEdphi_[is][ir] = vr_eff(is, ir); + dphi_dtheta[ir] = -this->pphi_[is][ir] * sin(ptheta[is]) + this->pdirect_[is][ir] * cos(ptheta[is]); + } + rdEdtheta[is] = this->inner_product(this->pdEdphi_[is], dphi_dtheta, this->pw_rho->nrxx, this->dV_); + Parallel_Reduce::reduce_all(rdEdtheta[is]); + } + delete[] dphi_dtheta; +} + +/** + * @brief Calculate the chemical potential mu. + * mu = / (2 * nelec) + * + * @param pphi + * @param pdEdphi + * @param nelec + * @return mu + */ +double ESolver_OF::cal_mu(double* pphi, double* pdEdphi, double nelec) +{ + double mu = this->inner_product(pphi, pdEdphi, this->pw_rho->nrxx, this->dV_); + Parallel_Reduce::reduce_all(mu); + mu = mu / (2.0 * nelec); + return mu; +} + +/** + * @brief Rotate and renormalize the direction |d>, + * make it orthogonal to phi ( = 0), and = nelec + */ +void ESolver_OF::adjust_direction() +{ + // filter the high frequency term in direction if of_full_pw = false + if (!GlobalV::of_full_pw) + { + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + pw_rho->real2recip(this->pdirect_[is], this->precip_dir_[is]); + pw_rho->recip2real(this->precip_dir_[is], this->pdirect_[is]); + } + } + + if (GlobalV::NSPIN == 1) + { + double temp_theta = 0; // temp_theta = |d'|/|d0 + phi|, theta = min(theta, temp_theta) + + // (1) make direction orthogonal to phi + // |d'> = |d0> - |phi>/nelec + double inner_phi_direction + = this->inner_product(this->pphi_[0], this->pdirect_[0], this->pw_rho->nrxx, this->dV_); + Parallel_Reduce::reduce_all(inner_phi_direction); + for (int i = 0; i < this->pw_rho->nrxx; ++i) + { + temp_theta += pow(this->pdirect_[0][i] + this->pphi_[0][i], 2); + this->pdirect_[0][i] = this->pdirect_[0][i] - this->pphi_[0][i] * inner_phi_direction / this->nelec_[0]; + } + Parallel_Reduce::reduce_all(temp_theta); + temp_theta = std::sqrt(temp_theta); + + // (2) renormalize direction + // |d> = |d'> * \sqrt(nelec) / + double norm_direction + = this->inner_product(this->pdirect_[0], this->pdirect_[0], this->pw_rho->nrxx, this->dV_); + Parallel_Reduce::reduce_all(norm_direction); + norm_direction = std::sqrt(norm_direction); + for (int i = 0; i < this->pw_rho->nrxx; ++i) + { + this->pdirect_[0][i] = std::sqrt(this->nelec_[0]) * this->pdirect_[0][i] / norm_direction; + } + + temp_theta = norm_direction / temp_theta; + this->theta_[0] = std::min(this->theta_[0], temp_theta); + } + else if (GlobalV::NSPIN == 2) // theta = 0 + { + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + // (1) make direction orthogonal to phi + // |d'> = |d0> - |phi>/nelec + double inner_phi_direction + = this->inner_product(this->pphi_[is], this->pdirect_[is], this->pw_rho->nrxx, this->dV_); + Parallel_Reduce::reduce_all(inner_phi_direction); + for (int i = 0; i < this->pw_rho->nrxx; ++i) + { + this->pdirect_[is][i] + = this->pdirect_[is][i] - this->pphi_[is][i] * inner_phi_direction / this->nelec_[is]; + } + + // (2) renormalize direction + // |d> = |d'> * \sqrt(nelec) / + double norm_direction + = this->inner_product(this->pdirect_[is], this->pdirect_[is], this->pw_rho->nrxx, this->dV_); + Parallel_Reduce::reduce_all(norm_direction); + norm_direction = std::sqrt(norm_direction); + for (int i = 0; i < this->pw_rho->nrxx; ++i) + { + this->pdirect_[is][i] = std::sqrt(this->nelec_[is]) * this->pdirect_[is][i] / norm_direction; + } + this->theta_[is] = 0.; + } + } +} + +/** + * @brief Make sure that dEdtheta<0 at theta = 0, + * preparing to call the line search + * + * @param dEdtheta + * @param ptemp_phi + * @param ucell + */ +void ESolver_OF::check_direction(double* dEdtheta, double** ptemp_phi, UnitCell& ucell) +{ + double* temp_theta = new double[GlobalV::NSPIN]; + ModuleBase::GlobalFunc::ZEROS(temp_theta, GlobalV::NSPIN); + + double max_dEdtheta = 1e5; // threshould of dEdtheta, avoid the unstable optimization + this->cal_dEdtheta(ptemp_phi, this->ptemp_rho_, ucell, temp_theta, dEdtheta); + + // Assert dEdtheta(theta = 0) < 0, otherwise line search will not work. + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + if (dEdtheta[is] > max_dEdtheta) + { + std::cout << "dEdtheta " << dEdtheta[is] << std::endl; + ModuleBase::WARNING_QUIT("esolver_of.cpp", "dE/dtheta is too large."); + } + else if (dEdtheta[is] > 0) + { + GlobalV::ofs_warning << "ESolver_OF: WARNING " + << "dEdphi > 0, replace direct with steepest descent method." << std::endl; + for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) + { + this->pdirect_[is][ir] = -this->pdLdphi_[is][ir]; + } + this->adjust_direction(); + this->cal_dEdtheta(ptemp_phi, this->ptemp_rho_, ucell, temp_theta, dEdtheta); + if (dEdtheta[is] > max_dEdtheta) + { + std::cout << "dEdtheta " << dEdtheta[is] << std::endl; + ModuleBase::WARNING_QUIT("esolver_of.cpp", "dE/dtheta is too large."); + } + else if (dEdtheta[is] > 0) + { + GlobalV::ofs_warning << "ESolver_OF: WARNING " + << "when use steepest dencent method, dEdphi > 0, so we might get minimum." + << std::endl; + } + } + } + delete[] temp_theta; +} + +/** + * @brief ONLY used for test. + * Check the validity of KEDF + * + * @param dEdtheta + * @param ptemp_phi + * @param ucell + */ +void ESolver_OF::test_direction(double* dEdtheta, double** ptemp_phi, UnitCell& ucell) +{ + double temp_energy = 0.; + if (this->iter_ == 0) + { + for (int i = -100; i < 100; ++i) + { + this->theta_[0] = 0.001 * i; + for (int ir = 0; ir < this->pw_rho->nrxx; ++ir) + { + ptemp_phi[0][ir] + = this->pphi_[0][ir] * cos(this->theta_[0]) + this->pdirect_[0][ir] * sin(this->theta_[0]); + ptemp_rho_->rho[0][ir] = ptemp_phi[0][ir] * ptemp_phi[0][ir]; + } + this->cal_dEdtheta(ptemp_phi, ptemp_rho_, ucell, this->theta_, dEdtheta); + this->pelec->cal_energies(2); + temp_energy = this->pelec->f_en.etot; + double kinetic_energy = 0.; + double pseudopot_energy = 0.; + kinetic_energy = this->kinetic_energy(); + pseudopot_energy = this->inner_product(this->pelec->pot->get_fixed_v(), + this->ptemp_rho_->rho[0], + this->pw_rho->nrxx, + this->dV_); + Parallel_Reduce::reduce_all(pseudopot_energy); + temp_energy += kinetic_energy + pseudopot_energy; + GlobalV::ofs_warning << i << " " << dEdtheta[0] << " " << temp_energy << std::endl; + if (this->theta_[0] == 0) + std::cout << "dEdtheta " << dEdtheta[0] << std::endl; + } + exit(0); + } +} + +/** + * @brief Print nessecary information to the screen, + * and write the components of the total energy into running_log. + */ +void ESolver_OF::print_info() +{ + if (this->iter_ == 0) + { + std::cout << "============================== Running OFDFT ==============================" << std::endl; + std::cout << "Iter Etot(Ha) Mu(Ha) Theta PotNorm deltaE(Ha)" << std::endl; + // cout << "======================================== Running OFDFT ========================================" << + // endl; cout << "Iter Etot(Ha) Theta PotNorm min/max(den) min/max(dE/dPhi)" << + // endl; + } + // ============ used to compare with PROFESS3.0 ================ + // double minDen = pelec->charge->rho[0][0]; + // double maxDen = pelec->charge->rho[0][0]; + // double minPot = this->pdEdphi_[0][0]; + // double maxPot = this->pdEdphi_[0][0]; + // for (int i = 0; i < this->pw_rho->nrxx; ++i) + // { + // if (pelec->charge->rho[0][i] < minDen) minDen = pelec->charge->rho[0][i]; + // if (pelec->charge->rho[0][i] > maxDen) maxDen = pelec->charge->rho[0][i]; + // if (this->pdEdphi_[0][i] < minPot) minPot = this->pdEdphi_[0][i]; + // if (this->pdEdphi_[0][i] > maxPot) maxPot = this->pdEdphi_[0][i]; + // } + std::cout << std::setw(6) << this->iter_ << std::setw(22) << std::setiosflags(std::ios::scientific) + << std::setprecision(12) << this->energy_current_ / 2. << std::setw(12) << std::setprecision(3) + << this->mu_[0] / 2. << std::setw(12) << this->theta_[0] << std::setw(12) << this->normdLdphi_ + << std::setw(12) << (this->energy_current_ - this->energy_last_) / 2. << std::endl; + // ============ used to compare with PROFESS3.0 ================ + // << setw(10) << minDen << "/ " << setw(12) << maxDen + // << setw(10) << minPot << "/ " << setw(10) << maxPot << endl; + // ============================================================= + + GlobalV::ofs_running << std::setprecision(12); + GlobalV::ofs_running << std::setiosflags(std::ios::right); + + GlobalV::ofs_running << "\nIter" << this->iter_ << ": the norm of potential is " << this->normdLdphi_ << std::endl; + + std::vector titles; + std::vector energies_Ry; + std::vector energies_eV; + context.set_context({"title", "energy", "energy"}); + if (INPUT.printe > 0 && ((this->iter_ + 1) % INPUT.printe == 0 || this->conv_ || this->iter_ == GlobalV::SCF_NMAX)) + { + titles.push_back("E_Total"); + energies_Ry.push_back(this->pelec->f_en.etot); + titles.push_back("E_Kinetic"); + energies_Ry.push_back(this->pelec->f_en.ekinetic); + titles.push_back("E_Hartree"); + energies_Ry.push_back(this->pelec->f_en.hartree_energy); + titles.push_back("E_xc"); + energies_Ry.push_back(this->pelec->f_en.etxc - this->pelec->f_en.etxcc); + titles.push_back("E_IonElec"); + energies_Ry.push_back(this->pelec->f_en.eion_elec); + titles.push_back("E_Ewald"); + energies_Ry.push_back(this->pelec->f_en.ewald_energy); + if (this->of_kinetic_ == "tf" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt") + { + titles.push_back("TF KEDF"); + energies_Ry.push_back(this->tf_->tf_energy); + } + if (this->of_kinetic_ == "vw" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt" + || this->of_kinetic_ == "lkt") + { + titles.push_back("vW KEDF"); + energies_Ry.push_back(this->vw_->vw_energy); + } + if (this->of_kinetic_ == "wt") + { + titles.push_back("WT KEDF"); + energies_Ry.push_back(this->wt_->wt_energy); + } + if (this->of_kinetic_ == "lkt") + { + titles.push_back("LKT KEDF"); + energies_Ry.push_back(this->lkt_->lkt_energy); + } + std::string vdw_method = INPUT.vdw_method; + if (vdw_method == "d2") // Peize Lin add 2014-04, update 2021-03-09 + { + titles.push_back("E_vdwD2"); + energies_Ry.push_back(this->pelec->f_en.evdw); + } + else if (vdw_method == "d3_0" || vdw_method == "d3_bj") // jiyy add 2019-05, update 2021-05-02 + { + titles.push_back("E_vdwD3"); + energies_Ry.push_back(this->pelec->f_en.evdw); + } + if (GlobalV::imp_sol) + { + titles.push_back("E_sol_el"); + energies_Ry.push_back(this->pelec->f_en.esol_el); + titles.push_back("E_sol_cav"); + energies_Ry.push_back(this->pelec->f_en.esol_cav); + } + if (GlobalV::EFIELD_FLAG) + { + titles.push_back("E_efield"); + energies_Ry.push_back(elecstate::Efield::etotefield); + } + if (GlobalV::GATE_FLAG) + { + titles.push_back("E_gatefield"); + energies_Ry.push_back(elecstate::Gatefield::etotgatefield); + } + } + else + { + titles.push_back("E_Total"); + energies_Ry.push_back(this->pelec->f_en.etot); + } + + if (GlobalV::TWO_EFERMI) + { + titles.push_back("E_Fermi_up"); + energies_Ry.push_back(this->mu_[0]); + titles.push_back("E_Fermi_dw"); + energies_Ry.push_back(this->mu_[1]); + } + else + { + titles.push_back("E_Fermi"); + energies_Ry.push_back(this->mu_[0]); + } + for (int i = 0; i < titles.size(); ++i) + { + energies_eV.push_back(energies_Ry[i] * ModuleBase::Ry_to_eV); + } + context.enable_title(); + context << "Energy" << titles << "Rydberg" << energies_Ry << "eV" << energies_eV; + context.center_title(); + GlobalV::ofs_running << context.str() << std::endl; +} +} // namespace ModuleESolver \ No newline at end of file diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.cpp b/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.cpp index e75292a877..d656bd59a1 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.cpp +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.cpp @@ -4,42 +4,46 @@ #include "module_base/parallel_reduce.h" -void KEDF_LKT::set_para(int nx, double dV, double lkt_a) +void KEDF_LKT::set_para(double dV, double lkt_a) { - this->nx = nx; - this->dV = dV; - this->lkt_a = lkt_a; + this->dV_ = dV; + this->lkt_a_ = lkt_a; } -// -// ELKT = \int{tau_TF/cosh(a * s)} -// -double KEDF_LKT::get_energy(const double *const *prho, ModulePW::PW_Basis *pw_rho) +/** + * @brief Get the energy of LKT KEDF + * \f[ E_{LKT} = \int{tau_{TF}/\cosh(a * s)}, s = c_s * |\nabla \rho|/\rho^{4/3} \f] + * + * @param prho charge density + * @param pw_rho pw basis + * @return the energy of LKT KEDF + */ +double KEDF_LKT::get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rho) { - double energy = 0.; // in Ry - double *as = new double[this->nx]; // a*s - double **nabla_rho = new double *[3]; + double energy = 0.; // in Ry + double* as = new double[pw_rho->nrxx]; // a*s + double** nabla_rho = new double*[3]; for (int i = 0; i < 3; ++i) { - nabla_rho[i] = new double[this->nx]; + nabla_rho[i] = new double[pw_rho->nrxx]; } if (GlobalV::NSPIN == 1) { this->nabla(prho[0], pw_rho, nabla_rho); - this->get_as(prho[0], nabla_rho, as); - for (int ir = 0; ir < this->nx; ++ir) + this->get_as(prho[0], nabla_rho, pw_rho->nrxx, as); + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { energy += pow(prho[0][ir], 5. / 3.) / std::cosh(as[ir]); } - energy *= this->dV * this->cTF; + energy *= this->dV_ * this->c_tf_; } else if (GlobalV::NSPIN == 2) { // Waiting for update } - this->LKTenergy = energy; - Parallel_Reduce::reduce_all(this->LKTenergy); + this->lkt_energy = energy; + Parallel_Reduce::reduce_all(this->lkt_energy); delete[] as; for (int i = 0; i < 3; ++i) @@ -49,19 +53,29 @@ double KEDF_LKT::get_energy(const double *const *prho, ModulePW::PW_Basis *pw_rh return energy; } -double KEDF_LKT::get_energy_density(const double *const *prho, int is, int ir, ModulePW::PW_Basis *pw_rho) +/** + * @brief Get the energy density of LKT KEDF + * \f[ \tau_{LKT} = tau_{TF}/\cosh(a * s) \f] + * + * @param prho charge density + * @param is the index of spin + * @param ir the index of real space grid + * @param pw_rho pw basis + * @return the energy density of LKT KEDF + */ +double KEDF_LKT::get_energy_density(const double* const* prho, int is, int ir, ModulePW::PW_Basis* pw_rho) { - double energy_den = 0.; // in Ry - double *as = new double[this->nx]; // a*s - double **nabla_rho = new double *[3]; + double energy_den = 0.; // in Ry + double* as = new double[pw_rho->nrxx]; // a*s + double** nabla_rho = new double*[3]; for (int i = 0; i < 3; ++i) { - nabla_rho[i] = new double[this->nx]; + nabla_rho[i] = new double[pw_rho->nrxx]; } this->nabla(prho[is], pw_rho, nabla_rho); - this->get_as(prho[is], nabla_rho, as); - energy_den = this->cTF * pow(prho[is][ir], 5. / 3.) / std::cosh(as[ir]); + this->get_as(prho[is], nabla_rho, pw_rho->nrxx, as); + energy_den = this->c_tf_ * pow(prho[is][ir], 5. / 3.) / std::cosh(as[ir]); delete[] as; for (int i = 0; i < 3; ++i) @@ -71,36 +85,42 @@ double KEDF_LKT::get_energy_density(const double *const *prho, int is, int ir, M return energy_den; } -// -// V_LKT =5/3 *tau_TF/rho * [1/cosh(as)+5/4 * as * tanh(as)/cosh(as)] -// +\nabla\cdot(tau_TF * a*tanh(as)/cosh(as) * s/|\nabla\rho|^2 * \nabla\rho). -// -void KEDF_LKT::lkt_potential(const double *const *prho, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential) +/** + * @brief Get the potential of LKT KEDF, and add it into rpotential, + * and the LKT energy will be calculated and stored in this->lkt_energy + * \f[ V_{LKT} =5/3 *\tau_{TF}/\rho * [1/\cosh(as)+5/4 * as * \tanh(as)/\cosh(as)] \f] + * \f[ +\nabla\cdot(\tau_{TF} * a*\tanh(as)/\cosh(as) * s/|\nabla\rho|^2 * \nabla\rho). \f] + * + * @param prho charge density + * @param pw_rho pw basis + * @param rpotential rpotential => rpotential + V_{LKT} + */ +void KEDF_LKT::lkt_potential(const double* const* prho, ModulePW::PW_Basis* pw_rho, ModuleBase::matrix& rpotential) { ModuleBase::timer::tick("KEDF_LKT", "LKT_potential"); - this->LKTenergy = 0.; - double *as = new double[this->nx]; // a*s - double **nabla_rho = new double *[3]; + this->lkt_energy = 0.; + double* as = new double[pw_rho->nrxx]; // a*s + double** nabla_rho = new double*[3]; for (int i = 0; i < 3; ++i) { - nabla_rho[i] = new double[this->nx]; + nabla_rho[i] = new double[pw_rho->nrxx]; } - double *nabla_term = new double[this->nx]; + double* nabla_term = new double[pw_rho->nrxx]; if (GlobalV::NSPIN == 1) { this->nabla(prho[0], pw_rho, nabla_rho); - this->get_as(prho[0], nabla_rho, as); + this->get_as(prho[0], nabla_rho, pw_rho->nrxx, as); - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { double coshas = std::cosh(as[ir]); double tanhas = std::tanh(as[ir]); - this->LKTenergy += std::pow(prho[0][ir], 5. / 3.) / coshas; + this->lkt_energy += std::pow(prho[0][ir], 5. / 3.) / coshas; // add the first term - rpotential(0, ir) - += 5.0 / 3.0 * this->cTF * std::pow(prho[0][ir], 2. / 3.) / coshas * (1. + 4.0 / 5.0 * as[ir] * tanhas); + rpotential(0, ir) += 5.0 / 3.0 * this->c_tf_ * std::pow(prho[0][ir], 2. / 3.) / coshas + * (1. + 4.0 / 5.0 * as[ir] * tanhas); // get the nabla_term for (int i = 0; i < 3; ++i) { @@ -110,21 +130,21 @@ void KEDF_LKT::lkt_potential(const double *const *prho, ModulePW::PW_Basis *pw_r } else { - nabla_rho[i][ir] = nabla_rho[i][ir] * tanhas / coshas / as[ir] / prho[0][ir] * this->cTF - * std::pow(this->s_coef * this->lkt_a, 2); + nabla_rho[i][ir] = nabla_rho[i][ir] * tanhas / coshas / as[ir] / prho[0][ir] * this->c_tf_ + * std::pow(this->s_coef_ * this->lkt_a_, 2); } } } this->divergence(nabla_rho, pw_rho, nabla_term); - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { rpotential(0, ir) += nabla_term[ir]; } - this->LKTenergy *= this->cTF * this->dV; - Parallel_Reduce::reduce_all(this->LKTenergy); + this->lkt_energy *= this->c_tf_ * this->dV_; + Parallel_Reduce::reduce_all(this->lkt_energy); } else if (GlobalV::NSPIN == 2) { @@ -140,20 +160,26 @@ void KEDF_LKT::lkt_potential(const double *const *prho, ModulePW::PW_Basis *pw_r ModuleBase::timer::tick("KEDF_LKT", "LKT_potential"); } -void KEDF_LKT::get_stress(const double cell_vol, const double *const *prho, ModulePW::PW_Basis *pw_rho) +/** + * @brief Get the stress of LKT KEDF, and store it into this->stress + * + * @param prho charge density + * @param pw_rho pw basis + */ +void KEDF_LKT::get_stress(const double* const* prho, ModulePW::PW_Basis* pw_rho) { - double *as = new double[this->nx]; // a*s - double **nabla_rho = new double *[3]; + double* as = new double[pw_rho->nrxx]; // a*s + double** nabla_rho = new double*[3]; for (int i = 0; i < 3; ++i) { - nabla_rho[i] = new double[this->nx]; + nabla_rho[i] = new double[pw_rho->nrxx]; } - double *nabla_term = new double[this->nx]; + double* nabla_term = new double[pw_rho->nrxx]; if (GlobalV::NSPIN == 1) { this->nabla(prho[0], pw_rho, nabla_rho); - this->get_as(prho[0], nabla_rho, as); + this->get_as(prho[0], nabla_rho, pw_rho->nrxx, as); for (int alpha = 0; alpha < 3; ++alpha) { @@ -163,17 +189,17 @@ void KEDF_LKT::get_stress(const double cell_vol, const double *const *prho, Modu if (alpha == beta) { - this->stress(alpha, beta) = 2.0 / 3.0 / cell_vol * this->LKTenergy; + this->stress(alpha, beta) = 2.0 / 3.0 / pw_rho->omega * this->lkt_energy; } double integral_term = 0.; - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { double coef = std::tanh(as[ir]) / std::cosh(as[ir]); if (as[ir] != 0.) { integral_term += -nabla_rho[alpha][ir] * nabla_rho[beta][ir] / as[ir] / prho[0][ir] - * std::pow(this->s_coef * this->lkt_a, 2) * coef; + * std::pow(this->s_coef_ * this->lkt_a_, 2) * coef; } if (alpha == beta) { @@ -181,7 +207,7 @@ void KEDF_LKT::get_stress(const double cell_vol, const double *const *prho, Modu } } Parallel_Reduce::reduce_all(integral_term); - integral_term *= this->cTF * this->dV / cell_vol; + integral_term *= this->c_tf_ * this->dV_ / pw_rho->omega; this->stress(alpha, beta) += integral_term; } @@ -206,14 +232,20 @@ void KEDF_LKT::get_stress(const double cell_vol, const double *const *prho, Modu delete[] nabla_term; } -// output = nabla input -void KEDF_LKT::nabla(const double *pinput, ModulePW::PW_Basis *pw_rho, double **routput) +/** + * @brief Caculate routput = nabla(pinput) + * + * @param [in] pinput + * @param [in] pw_rho pw basis + * @param [out] routput + */ +void KEDF_LKT::nabla(const double* pinput, ModulePW::PW_Basis* pw_rho, double** routput) { - std::complex *recip_data = new std::complex[pw_rho->npw]; - std::complex *recip_nabla = new std::complex[pw_rho->npw]; + std::complex* recip_data = new std::complex[pw_rho->npw]; + std::complex* recip_nabla = new std::complex[pw_rho->npw]; pw_rho->real2recip(pinput, recip_data); - std::complex img {0.0, 1.0}; + std::complex img{0.0, 1.0}; for (int j = 0; j < 3; ++j) { for (int ip = 0; ip < pw_rho->npw; ++ip) @@ -227,12 +259,18 @@ void KEDF_LKT::nabla(const double *pinput, ModulePW::PW_Basis *pw_rho, double ** delete[] recip_nabla; } -// output = nabla dot input -void KEDF_LKT::divergence(const double *const *pinput, ModulePW::PW_Basis *pw_rho, double *routput) +/** + * @brief Caculate routput = nabla dot pinput + * + * @param [in] pinput + * @param [in] pw_rho pw basis + * @param [out] routput + */ +void KEDF_LKT::divergence(const double* const* pinput, ModulePW::PW_Basis* pw_rho, double* routput) { - std::complex *recip_container = new std::complex[pw_rho->npw]; - std::complex img {0.0, 1.0}; - ModuleBase::GlobalFunc::ZEROS(routput, this->nx); + std::complex* recip_container = new std::complex[pw_rho->npw]; + std::complex img{0.0, 1.0}; + ModuleBase::GlobalFunc::ZEROS(routput, pw_rho->nrxx); for (int i = 0; i < 3; ++i) { pw_rho->real2recip(pinput[i], recip_container); @@ -246,13 +284,20 @@ void KEDF_LKT::divergence(const double *const *pinput, ModulePW::PW_Basis *pw_rh delete[] recip_container; } -// lkt_a * s, s = c_s * |nabla rho|/rho^{4/3} -void KEDF_LKT::get_as(const double *prho, const double *const *pnabla_rho, double *as) +/** + * @brief Caculate as = lkt_a * s, s = c_s * |\nabla \rho|/\rho^{4/3} + * + * @param [in] prho charge density + * @param [in] pnabla_rho nabla rho + * @param [in] nrxx the number of real space grid + * @param [out] as lkt_a * s + */ +void KEDF_LKT::get_as(const double* prho, const double* const* pnabla_rho, const int nrxx, double* as) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < nrxx; ++ir) { as[ir] = std::sqrt(std::pow(pnabla_rho[0][ir], 2) + std::pow(pnabla_rho[1][ir], 2) + std::pow(pnabla_rho[2][ir], 2)) - / std::pow(prho[ir], 4.0 / 3.0) * this->s_coef * this->lkt_a; + / std::pow(prho[ir], 4.0 / 3.0) * this->s_coef_ * this->lkt_a_; } } diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.h b/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.h index 4ee008fa05..8ad7c3349e 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.h +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.h @@ -10,7 +10,7 @@ #include "module_basis/module_pw/pw_basis.h" /** - * @brief A class which calculates kinetic energy, potential, and stress with Luo-Karasiev-Trickey (LKT) KEDF. + * @brief A class which calculates the kinetic energy, potential, and stress with Luo-Karasiev-Trickey (LKT) KEDF. * See Luo K, Karasiev V V, Trickey S B. Physical Review B, 2018, 98(4): 041111. * @author sunliang on 2023-04-28 */ @@ -25,28 +25,27 @@ class KEDF_LKT { } - void set_para(int nx, double dV, double lkt_a); + void set_para(double dV, double lkt_a); - double get_energy(const double *const *prho, ModulePW::PW_Basis *pw_rho); - double get_energy_density(const double *const *prho, int is, int ir, ModulePW::PW_Basis *pw_rho); - void lkt_potential(const double *const *prho, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential); - void get_stress(const double cellVol, const double *const *prho, ModulePW::PW_Basis *pw_rho); + double get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rho); + double get_energy_density(const double* const* prho, int is, int ir, ModulePW::PW_Basis* pw_rho); + void lkt_potential(const double* const* prho, ModulePW::PW_Basis* pw_rho, ModuleBase::matrix& rpotential); + void get_stress(const double* const* prho, ModulePW::PW_Basis* pw_rho); - double LKTenergy = 0.; // LKT energy + double lkt_energy = 0.; // LKT energy ModuleBase::matrix stress; private: - void nabla(const double *pinput, ModulePW::PW_Basis *pw_rho, double **routput); - void divergence(const double *const *pinput, ModulePW::PW_Basis *pw_rho, double *routput); - void get_as(const double *prho, const double *const *pnabla_rho, double *as); + void nabla(const double* pinput, ModulePW::PW_Basis* pw_rho, double** routput); + void divergence(const double* const* pinput, ModulePW::PW_Basis* pw_rho, double* routput); + void get_as(const double* prho, const double* const* pnabla_rho, const int nrxx, double* as); - int nx = 0; // number of real space points in current core - double dV = 0.; // volume element = V/nxyz - const double cTF + double dV_ = 0.; // volume element = V/nxyz + const double c_tf_ = 3.0 / 10.0 * std::pow(3 * std::pow(M_PI, 2.0), 2.0 / 3.0) * 2; // 10/3*(3*pi^2)^{2/3}, multiply by 2 to convert unit from Hartree to Ry, finally in Ry*Bohr^(-2) - const double s_coef + const double s_coef_ = 1.0 / (2. * std::pow(3 * std::pow(M_PI, 2.0), 1.0 / 3.0)); // coef of s, s=s_coef * |nabla rho|/rho^{4/3} - double lkt_a = 1.3; + double lkt_a_ = 1.3; }; #endif \ No newline at end of file diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_tf.cpp b/source/module_hamilt_pw/hamilt_ofdft/kedf_tf.cpp index 2948dd61ad..acca258cc2 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_tf.cpp +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_tf.cpp @@ -6,68 +6,86 @@ void KEDF_TF::set_para(int nx, double dV, double tf_weight) { - this->nx = nx; - this->dV = dV; - this->tf_weight = tf_weight; + this->nx_ = nx; + this->dV_ = dV; + this->tf_weight_ = tf_weight; } -// -// Etf = cTF * \int{dr rho^{5/3}} -// -double KEDF_TF::get_energy(const double *const *prho) +/** + * @brief Get the energy of TF KEDF, + * \f[ E_{TF} = c_{TF} * \int{\rho^{5/3} dr} \f] + * + * @param prho charge density + * @return the energy of TF KEDF + */ +double KEDF_TF::get_energy(const double* const* prho) { double energy = 0.; // in Ry if (GlobalV::NSPIN == 1) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < this->nx_; ++ir) { energy += std::pow(prho[0][ir], 5. / 3.); } - energy *= this->dV * this->cTF; + energy *= this->dV_ * this->c_tf_; } else if (GlobalV::NSPIN == 2) { for (int is = 0; is < GlobalV::NSPIN; ++is) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < this->nx_; ++ir) { energy += std::pow(2. * prho[is][ir], 5. / 3.); } } - energy *= 0.5 * this->dV * this->cTF * this->tf_weight; + energy *= 0.5 * this->dV_ * this->c_tf_ * this->tf_weight_; } - this->TFenergy = energy; - Parallel_Reduce::reduce_all(this->TFenergy); + this->tf_energy = energy; + Parallel_Reduce::reduce_all(this->tf_energy); return energy; } -double KEDF_TF::get_energy_density(const double *const *prho, int is, int ir) +/** + * @brief Get the energy density of TF KEDF + * \f[ \tau_{TF} = c_{TF} * \rho^{5/3} \f] + * + * @param prho charge density + * @param is the index of spin + * @param ir the index of real space grid + * @return the energy density of TF KEDF + */ +double KEDF_TF::get_energy_density(const double* const* prho, int is, int ir) { double energyDen = 0.; // in Ry - energyDen = this->cTF * std::pow(prho[is][ir], 5. / 3.) * this->tf_weight; + energyDen = this->c_tf_ * std::pow(prho[is][ir], 5. / 3.) * this->tf_weight_; return energyDen; } -// -// Vtf = delta Etf/delta rho = 5/3 * cTF * rho^{2/3} -// -void KEDF_TF::tf_potential(const double *const *prho, ModuleBase::matrix &rpotential) +/** + * @brief Get the potential of TF KEDF, and add it into rpotential, + * and the TF energy will be calculated and stored in this->tf_energy + * \f[ V_{TF} = \delta E_{TF}/\delta \rho = 5/3 * c_{TF} * \rho^{2/3} \f] + * + * @param prho charge density + * @param rpotential rpotential => rpotential + V_{TF} + */ +void KEDF_TF::tf_potential(const double* const* prho, ModuleBase::matrix& rpotential) { ModuleBase::timer::tick("KEDF_TF", "tf_potential"); if (GlobalV::NSPIN == 1) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < this->nx_; ++ir) { - rpotential(0, ir) += 5.0 / 3.0 * this->cTF * std::pow(prho[0][ir], 2. / 3.) * this->tf_weight; + rpotential(0, ir) += 5.0 / 3.0 * this->c_tf_ * std::pow(prho[0][ir], 2. / 3.) * this->tf_weight_; } } else if (GlobalV::NSPIN == 2) { for (int is = 0; is < GlobalV::NSPIN; ++is) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < this->nx_; ++ir) { - rpotential(is, ir) += 5.0 / 3.0 * this->cTF * std::pow(2. * prho[is][ir], 2. / 3.) * this->tf_weight; + rpotential(is, ir) += 5.0 / 3.0 * this->c_tf_ * std::pow(2. * prho[is][ir], 2. / 3.) * this->tf_weight_; } } } @@ -77,10 +95,15 @@ void KEDF_TF::tf_potential(const double *const *prho, ModuleBase::matrix &rpoten ModuleBase::timer::tick("KEDF_TF", "tf_potential"); } -void KEDF_TF::get_stress(double cellVol) +/** + * @brief Get the stress of TF KEDF, and store it into this->stress + * + * @param cell_vol the volume of cell + */ +void KEDF_TF::get_stress(double cell_vol) { double temp = 0.; - temp = 2. * this->TFenergy / (3. * cellVol); + temp = 2. * this->tf_energy / (3. * cell_vol); for (int i = 0; i < 3; ++i) { diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_tf.h b/source/module_hamilt_pw/hamilt_ofdft/kedf_tf.h index 3abb0b1893..a73af4d3cd 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_tf.h +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_tf.h @@ -9,7 +9,7 @@ #include "module_base/timer.h" /** - * @brief A class which calculates kinetic energy, potential, and stress with Thomas-Fermi (TF) KEDF. + * @brief A class which calculates the kinetic energy, potential, and stress with Thomas-Fermi (TF) KEDF. * See Fermi E. Rend. Accad. Naz. Lincei, 1927, 6(602-607): 5. * Thomas L H. Cambridge University Press, 1927, 23(5): 542-548. * @author sunliang on 2022-05 @@ -27,19 +27,19 @@ class KEDF_TF void set_para(int nx, double dV, double tf_weight); - double get_energy(const double *const *prho); - double get_energy_density(const double *const *prho, int is, int ir); - void tf_potential(const double *const *prho, ModuleBase::matrix &rpotential); - void get_stress(double cellVol); + double get_energy(const double* const* prho); + double get_energy_density(const double* const* prho, int is, int ir); + void tf_potential(const double* const* prho, ModuleBase::matrix& rpotential); + void get_stress(double cell_vol); - double TFenergy = 0.; // TF energy + double tf_energy = 0.; // TF energy ModuleBase::matrix stress; private: - int nx = 0; // number of real space points in current core - double dV = 0.; // volume element = V/nxyz - double tf_weight = 1.; // weight of TF KEDF - const double cTF + int nx_ = 0; // number of real space points in current core + double dV_ = 0.; // volume element = V/nxyz + double tf_weight_ = 1.; // weight of TF KEDF + const double c_tf_ = 3.0 / 10.0 * std::pow(3 * std::pow(M_PI, 2.0), 2.0 / 3.0) * 2; // 10/3*(3*pi^2)^{2/3}, multiply by 2 to convert unit from Hartree to Ry, finally in Ry*Bohr^(-2) }; diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.cpp b/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.cpp index 777276d5d1..6117058c83 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.cpp +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.cpp @@ -4,56 +4,60 @@ #include "module_base/parallel_reduce.h" -void KEDF_vW::set_para(int nx, double dV, double vw_weight) +void KEDF_vW::set_para(double dV, double vw_weight) { - this->nx = nx; - this->dV = dV; - this->vw_weight = vw_weight; + this->dV_ = dV; + this->vw_weight_ = vw_weight; } -// -// EvW = -1/2 \int{sqrt(rho) nabla^2 sqrt(rho)} -// -double KEDF_vW::get_energy(double **pphi, ModulePW::PW_Basis *pw_rho) +/** + * @brief Get the energy of vW KEDF + * \f[ E_{vW} = -1/2 \int{\sqrt(\rho) \nabla^2 \sqrt(\rho)} \f] + * + * @param pphi pphi^2 = rho + * @param pw_rho pw basis + * @return the energy of vW KEDF + */ +double KEDF_vW::get_energy(double** pphi, ModulePW::PW_Basis* pw_rho) { // since pphi may contain minus element, we define tempPhi = std::abs(phi), which is true sqrt(rho) - double **tempPhi = new double *[GlobalV::NSPIN]; + double** tempPhi = new double*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) { tempPhi[is] = new double[pw_rho->nrxx]; - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { tempPhi[is][ir] = std::abs(pphi[is][ir]); } } - double **LapPhi = new double *[GlobalV::NSPIN]; + double** LapPhi = new double*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) LapPhi[is] = new double[pw_rho->nrxx]; - this->laplacianPhi(tempPhi, LapPhi, pw_rho); + this->laplacian_phi(tempPhi, LapPhi, pw_rho); double energy = 0.; // in Ry if (GlobalV::NSPIN == 1) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { energy += tempPhi[0][ir] * LapPhi[0][ir]; } - energy *= this->dV * 0.5 * this->vw_weight * 2.; // vw_weight * 2 to convert Hartree to Ry + energy *= this->dV_ * 0.5 * this->vw_weight_ * 2.; // vw_weight * 2 to convert Hartree to Ry } else if (GlobalV::NSPIN == 2) { for (int is = 0; is < GlobalV::NSPIN; ++is) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { energy += 2 * tempPhi[is][ir] * LapPhi[is][ir]; } } - energy *= 0.5 * this->dV * 0.5 * this->vw_weight * 2.; // vw_weight * 2 to convert Hartree to Ry + energy *= 0.5 * this->dV_ * 0.5 * this->vw_weight_ * 2.; // vw_weight * 2 to convert Hartree to Ry } - this->vWenergy = energy; - Parallel_Reduce::reduce_all(this->vWenergy); + this->vw_energy = energy; + Parallel_Reduce::reduce_all(this->vw_energy); for (int is = 0; is < GlobalV::NSPIN; ++is) { @@ -66,26 +70,37 @@ double KEDF_vW::get_energy(double **pphi, ModulePW::PW_Basis *pw_rho) return energy; } -double KEDF_vW::get_energy_density(double **pphi, int is, int ir, ModulePW::PW_Basis *pw_rho) +/** + * @brief Get the energy density of vW KEDF + * \f[ \tau_{vW} = -1/2 \sqrt(\rho) \nabla^2 \sqrt(\rho) \f] + * + * @param pphi pphi^2 = rho + * @param is the index of spin + * @param ir the index of real space grid + * @param pw_rho pw basis + * @return the energy density of vW KEDF + */ +double KEDF_vW::get_energy_density(double** pphi, int is, int ir, ModulePW::PW_Basis* pw_rho) { // since pphi may contain minus element, we define tempPhi = std::abs(phi), which is true sqrt(rho) - double **tempPhi = new double *[GlobalV::NSPIN]; + double** tempPhi = new double*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) { tempPhi[is] = new double[pw_rho->nrxx]; - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { tempPhi[is][ir] = std::abs(pphi[is][ir]); } } - double **LapPhi = new double *[GlobalV::NSPIN]; + double** LapPhi = new double*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) LapPhi[is] = new double[pw_rho->nrxx]; - this->laplacianPhi(tempPhi, LapPhi, pw_rho); + this->laplacian_phi(tempPhi, LapPhi, pw_rho); - double energyDen = 0.; // in Ry - energyDen = 0.5 * tempPhi[is][ir] * LapPhi[is][ir] * this->vw_weight * 2.; // vw_weight * 2 to convert Hartree to Ry + double energyDen = 0.; // in Ry + energyDen + = 0.5 * tempPhi[is][ir] * LapPhi[is][ir] * this->vw_weight_ * 2.; // vw_weight * 2 to convert Hartree to Ry for (int is = 0; is < GlobalV::NSPIN; ++is) { @@ -97,43 +112,50 @@ double KEDF_vW::get_energy_density(double **pphi, int is, int ir, ModulePW::PW_B return energyDen; } -// -// Vvw(r)=-1/2 * [\nabla^2 sqrt(rho(r))]/sqrt(rho(r)) -// Here we calculate Vvw * 2 * phi = - sign(phi) * \nabla^2 sqrt(rho(r)) -// -void KEDF_vW::vW_potential(const double *const *pphi, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential) +/** + * @brief Get the potential of vW KEDF, and add it into rpotential, + * and the vW energy will be calculated and stored in this->vw_energy + * V_{vW}(r)=-1/2 * nabla^2 sqrt(rho(r))]/sqrt(rho(r)) + * NOTE that actually we calculate V_{vW} * 2 * phi = - sign(phi) * nabla^2 sqrt(rho(r) here, + * as a result, we need rpotential = potential * 2 * phi + * + * @param pphi pphi^2 = rho + * @param pw_rho pw basis + * @param rpotential potential * 2 * phi => potential * 2 * phi + V_{vW} * 2 * phi + */ +void KEDF_vW::vw_potential(const double* const* pphi, ModulePW::PW_Basis* pw_rho, ModuleBase::matrix& rpotential) { ModuleBase::timer::tick("KEDF_vW", "vw_potential"); // since pphi may contain minus element, we define tempPhi = std::abs(phi), which is true sqrt(rho) - double **tempPhi = new double *[GlobalV::NSPIN]; + double** tempPhi = new double*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) { tempPhi[is] = new double[pw_rho->nrxx]; - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { tempPhi[is][ir] = std::abs(pphi[is][ir]); } } // calculate the minus \nabla^2 sqrt(rho) - double **LapPhi = new double *[GlobalV::NSPIN]; + double** LapPhi = new double*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) LapPhi[is] = new double[pw_rho->nrxx]; - this->laplacianPhi(tempPhi, LapPhi, pw_rho); + this->laplacian_phi(tempPhi, LapPhi, pw_rho); // calculate potential for (int is = 0; is < GlobalV::NSPIN; ++is) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { if (pphi[is][ir] >= 0) { - rpotential(is, ir) += LapPhi[is][ir] * this->vw_weight * 2.; // vw_weight * 2 to convert Hartree to Ry + rpotential(is, ir) += LapPhi[is][ir] * this->vw_weight_ * 2.; // vw_weight * 2 to convert Hartree to Ry } else { - rpotential(is, ir) += -LapPhi[is][ir] * this->vw_weight * 2.; // vw_weight * 2 to convert Hartree to Ry + rpotential(is, ir) += -LapPhi[is][ir] * this->vw_weight_ * 2.; // vw_weight * 2 to convert Hartree to Ry } } } @@ -142,25 +164,25 @@ void KEDF_vW::vW_potential(const double *const *pphi, ModulePW::PW_Basis *pw_rho double energy = 0.; // in Ry if (GlobalV::NSPIN == 1) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { energy += tempPhi[0][ir] * LapPhi[0][ir]; } - energy *= this->dV * 0.5 * this->vw_weight * 2.; // vw_weight * 2 to convert Hartree to Ry + energy *= this->dV_ * 0.5 * this->vw_weight_ * 2.; // vw_weight * 2 to convert Hartree to Ry } else if (GlobalV::NSPIN == 2) { for (int is = 0; is < GlobalV::NSPIN; ++is) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { energy += 2 * tempPhi[is][ir] * LapPhi[is][ir]; } } - energy *= 0.5 * this->dV * 0.5 * this->vw_weight * 2.; // vw_weight * 2 to convert Hartree to Ry + energy *= 0.5 * this->dV_ * 0.5 * this->vw_weight_ * 2.; // vw_weight * 2 to convert Hartree to Ry } - this->vWenergy = energy; - Parallel_Reduce::reduce_all(this->vWenergy); + this->vw_energy = energy; + Parallel_Reduce::reduce_all(this->vw_energy); for (int is = 0; is < GlobalV::NSPIN; ++is) { @@ -173,21 +195,27 @@ void KEDF_vW::vW_potential(const double *const *pphi, ModulePW::PW_Basis *pw_rho ModuleBase::timer::tick("KEDF_vW", "vw_potential"); } -void KEDF_vW::get_stress(const double *const *pphi, ModulePW::PW_Basis *pw_rho, double inpt_vWenergy) +/** + * @brief Get the stress of vW KEDF, and store it into this->stress + * + * @param pphi pphi^2 = rho + * @param pw_rho pw_basis + */ +void KEDF_vW::get_stress(const double* const* pphi, ModulePW::PW_Basis* pw_rho) { // since pphi may contain minus element, we define tempPhi = std::abs(phi), which is true sqrt(rho) - double **tempPhi = new double *[GlobalV::NSPIN]; + double** tempPhi = new double*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) { tempPhi[is] = new double[pw_rho->nrxx]; - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { tempPhi[is][ir] = std::abs(pphi[is][ir]); } } - std::complex **recipPhi = new std::complex *[GlobalV::NSPIN]; - std::complex **ggrecipPhi = new std::complex *[GlobalV::NSPIN]; + std::complex** recipPhi = new std::complex*[GlobalV::NSPIN]; + std::complex** ggrecipPhi = new std::complex*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) { recipPhi[is] = new std::complex[pw_rho->npw]; @@ -196,7 +224,7 @@ void KEDF_vW::get_stress(const double *const *pphi, ModulePW::PW_Basis *pw_rho, pw_rho->real2recip(tempPhi[is], recipPhi[is]); } - double *ggPhi = new double[this->nx]; + double* ggPhi = new double[pw_rho->nrxx]; for (int alpha = 0; alpha < 3; ++alpha) { @@ -211,14 +239,14 @@ void KEDF_vW::get_stress(const double *const *pphi, ModulePW::PW_Basis *pw_rho, = -recipPhi[is][ik] * pw_rho->gcar[ik][alpha] * pw_rho->gcar[ik][beta] * pw_rho->tpiba2; } pw_rho->recip2real(ggrecipPhi[is], ggPhi); - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { this->stress(alpha, beta) += tempPhi[is][ir] * ggPhi[ir]; } } Parallel_Reduce::reduce_all(this->stress(alpha, beta)); this->stress(alpha, beta) - *= -1. * this->vw_weight * 2. / pw_rho->nxyz; // vw_weight * 2 to convert Hartree to Ry + *= -1. * this->vw_weight_ * 2. / pw_rho->nxyz; // vw_weight * 2 to convert Hartree to Ry } } for (int alpha = 1; alpha < 3; ++alpha) @@ -240,10 +268,16 @@ void KEDF_vW::get_stress(const double *const *pphi, ModulePW::PW_Basis *pw_rho, delete[] ggPhi; } -// get minus Laplacian phi -void KEDF_vW::laplacianPhi(const double *const *pphi, double **rLapPhi, ModulePW::PW_Basis *pw_rho) +/** + * @brief Get minus Laplacian phi + * + * @param [in] pphi + * @param [out] rLapPhi - Laplacian phi + * @param [in] pw_rho pw basis + */ +void KEDF_vW::laplacian_phi(const double* const* pphi, double** rLapPhi, ModulePW::PW_Basis* pw_rho) { - std::complex **recipPhi = new std::complex *[GlobalV::NSPIN]; + std::complex** recipPhi = new std::complex*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) { recipPhi[is] = new std::complex[pw_rho->npw]; diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.h b/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.h index 712c4e6117..cb386512e6 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.h +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.h @@ -10,7 +10,7 @@ #include "module_basis/module_pw/pw_basis.h" /** - * @brief A class which calculates kinetic energy, potential, and stress with von Weizsäcker (vW) KEDF. + * @brief A class which calculates the kinetic energy, potential, and stress with von Weizsäcker (vW) KEDF. * See Weizsäcker C F. Zeitschrift für Physik, 1935, 96(7): 431-458. * @author sunliang on 2022-06 */ @@ -25,21 +25,20 @@ class KEDF_vW { } - void set_para(int nx, double dV, double vw_weight); + void set_para(double dV, double vw_weight); - double get_energy(double **pphi, ModulePW::PW_Basis *pw_rho); - double get_energy_density(double **pphi, int is, int ir, ModulePW::PW_Basis *pw_rho); - void vW_potential(const double *const *pphi, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential); - void get_stress(const double *const *pphi, ModulePW::PW_Basis *pw_rho, double inpt_vWenergy = -1); + double get_energy(double** pphi, ModulePW::PW_Basis* pw_rho); + double get_energy_density(double** pphi, int is, int ir, ModulePW::PW_Basis* pw_rho); + void vw_potential(const double* const* pphi, ModulePW::PW_Basis* pw_rho, ModuleBase::matrix& rpotential); + void get_stress(const double* const* pphi, ModulePW::PW_Basis* pw_rho); - double vWenergy = 0.; + double vw_energy = 0.; ModuleBase::matrix stress; private: - void laplacianPhi(const double *const *pphi, double **rLapPhi, ModulePW::PW_Basis *pw_rho); + void laplacian_phi(const double* const* pphi, double** rLapPhi, ModulePW::PW_Basis* pw_rho); - int nx = 0; - double dV = 0.; - double vw_weight = 1.; + double dV_ = 0.; + double vw_weight_ = 1.; }; #endif \ No newline at end of file diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.cpp b/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.cpp index 29b12a18a9..47ff67cd38 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.cpp +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.cpp @@ -1,71 +1,105 @@ #include "./kedf_wt.h" + #include + +#include "module_base/global_variable.h" #include "module_base/parallel_reduce.h" #include "module_base/tool_quit.h" -#include "module_base/global_variable.h" -void KEDF_WT::set_para(int nx, double dV, double alpha, double beta, double nelec, double tf_weight, double vw_weight, bool read_kernel, std::string kernel_file, ModulePW::PW_Basis *pw_rho) +/** + * @brief Set the parameters of WT KEDF, and initialize kernel + * + * @param dV the volume of one grid point in real space, omega/nxyz + * @param alpha + * @param beta + * @param nelec the number of electron + * @param tf_weight + * @param vw_weight + * @param of_wt_rho0 + * @param of_hold_rho0 + * @param read_kernel + * @param kernel_file + * @param pw_rho pw_basis + */ +void KEDF_WT::set_para(double dV, + double alpha, + double beta, + double nelec, + double tf_weight, + double vw_weight, + double of_wt_rho0, + bool of_hold_rho0, + bool read_kernel, + std::string kernel_file, + ModulePW::PW_Basis* pw_rho) { - this->nx = nx; - this->dV = dV; + this->dV_ = dV; // this->weightWT = weightWT; - this->alpha = alpha; - this->beta = beta; + this->alpha_ = alpha; + this->beta_ = beta; + this->hold_rho0_ = of_hold_rho0; - if (GlobalV::of_wt_rho0 != 0) + if (of_wt_rho0 != 0) { - this->rho0 = GlobalV::of_wt_rho0; + this->rho0_ = of_wt_rho0; } else { - this->rho0 = 1./(pw_rho->nxyz * dV) * nelec; + this->rho0_ = 1. / (pw_rho->nxyz * dV) * nelec; } - this->kF = std::pow(3. * std::pow(ModuleBase::PI, 2) * this->rho0, 1./3.); - this->tkF = 2. * this->kF; + this->kf_ = std::pow(3. * std::pow(ModuleBase::PI, 2) * this->rho0_, 1. / 3.); + this->tkf_ = 2. * this->kf_; - this->WTcoef = 5./(9. * this->alpha * this->beta * std::pow(this->rho0, this->alpha + this->beta - 5./3.)); + this->wt_coef_ + = 5. / (9. * this->alpha_ * this->beta_ * std::pow(this->rho0_, this->alpha_ + this->beta_ - 5. / 3.)); - if (this->kernel != NULL) delete[] this->kernel; - this->kernel = new double[pw_rho->npw]; + delete[] this->kernel_; + this->kernel_ = new double[pw_rho->npw]; if (read_kernel) - this->readKernel(kernel_file, pw_rho); + this->read_kernel(kernel_file, pw_rho); else - this->fillKernel(tf_weight, vw_weight, pw_rho); + this->fill_kernel(tf_weight, vw_weight, pw_rho); } -// -// Ewt = Ctf * \int{rho^alpha * W(r - r') * rho^beta drdr'} + T_vW + T_TF, T_vW and T_TF will be added in ESolver_OF -// -double KEDF_WT::get_energy(const double * const * prho, ModulePW::PW_Basis *pw_rho) +/** + * @brief Get the energy of WT KEDF + * \f[ E_{WT} = c_{TF} * \int{\rho^\alpha * W(r - r') * \rho^\beta drdr'} \f] + * + * @param prho charge density + * @param pw_rho pw basis + * @return the energy of WT KEDF + */ +double KEDF_WT::get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rho) { - double **kernelRhoBeta = new double* [GlobalV::NSPIN]; - for (int is = 0; is < GlobalV::NSPIN; ++is) kernelRhoBeta[is] = new double[pw_rho->nrxx]; - this->multiKernel(prho, kernelRhoBeta, this->beta, pw_rho); + double** kernelRhoBeta = new double*[GlobalV::NSPIN]; + for (int is = 0; is < GlobalV::NSPIN; ++is) + kernelRhoBeta[is] = new double[pw_rho->nrxx]; + this->multi_kernel(prho, kernelRhoBeta, this->beta_, pw_rho); double energy = 0.; // in Ry if (GlobalV::NSPIN == 1) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { - energy += std::pow(prho[0][ir], this->alpha) * kernelRhoBeta[0][ir]; + energy += std::pow(prho[0][ir], this->alpha_) * kernelRhoBeta[0][ir]; } - energy *= this->dV * this->cTF; + energy *= this->dV_ * this->c_tf_; } else if (GlobalV::NSPIN == 2) { // for (int is = 0; is < GlobalV::NSPIN; ++is) // { - // for (int ir = 0; ir < this->nx; ++ir) + // for (int ir = 0; ir < pw_rho->nrxx; ++ir) // { // energy += 2 * pphi[is][ir] * LapPhi[is][ir]; // } // } - // energy *= 0.5 * this->dV * 0.5; + // energy *= 0.5 * this->dV_ * 0.5; } - this->WTenergy = energy; - Parallel_Reduce::reduce_all(this->WTenergy); + this->wt_energy = energy; + Parallel_Reduce::reduce_all(this->wt_energy); for (int is = 0; is < GlobalV::NSPIN; ++is) { @@ -76,13 +110,24 @@ double KEDF_WT::get_energy(const double * const * prho, ModulePW::PW_Basis *pw_r return energy; } -double KEDF_WT::get_energy_density(const double * const *prho, int is, int ir, ModulePW::PW_Basis *pw_rho) +/** + * @brief Get the energy density of LKT KEDF + * \f[ \tau_{WT} = c_{TF} * \rho^\alpha * \int{W(r - r') * \rho^\beta dr'} \f] + * + * @param prho charge density + * @param is the index of spin + * @param ir the index of real space grid + * @param pw_rho pw basis + * @return the energy density of WT KEDF + */ +double KEDF_WT::get_energy_density(const double* const* prho, int is, int ir, ModulePW::PW_Basis* pw_rho) { - double **kernelRhoBeta = new double* [GlobalV::NSPIN]; - for (int is = 0; is < GlobalV::NSPIN; ++is) kernelRhoBeta[is] = new double[pw_rho->nrxx]; - this->multiKernel(prho, kernelRhoBeta, this->beta, pw_rho); + double** kernelRhoBeta = new double*[GlobalV::NSPIN]; + for (int is = 0; is < GlobalV::NSPIN; ++is) + kernelRhoBeta[is] = new double[pw_rho->nrxx]; + this->multi_kernel(prho, kernelRhoBeta, this->beta_, pw_rho); - double result = this->cTF * std::pow(prho[is][ir], this->alpha) * kernelRhoBeta[is][ir]; + double result = this->c_tf_ * std::pow(prho[is][ir], this->alpha_) * kernelRhoBeta[is][ir]; for (int is = 0; is < GlobalV::NSPIN; ++is) { @@ -92,29 +137,37 @@ double KEDF_WT::get_energy_density(const double * const *prho, int is, int ir, M return result; } - -// -// Vwt = cTF * [alpha rho^{alpha-1} \int{W(r - r')rho^{beta}(r') dr'} + beta rho^{beta-1} \int{W(r' - r)rho^{alpha}(r') dr'}] -// -void KEDF_WT::WT_potential(const double * const *prho, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential) +/** + * @brief Get the potential of WT KEDF, and add it into rpotential, + * and the WT energy will be calculated and stored in this->wt_energy + * \f[ V_{WT} = c_{TF} * [\alpha \rho^{\alpha-1} \int{W(r - r')\rho^{\beta}(r') dr'} + \beta \rho^{\beta-1} \int{W(r' - + * r)\rho^{\alpha}(r') dr'}] \f] + * + * @param prho charge density + * @param pw_rho pw basis + * @param rpotential rpotential => rpotential + V_{WT} + */ +void KEDF_WT::wt_potential(const double* const* prho, ModulePW::PW_Basis* pw_rho, ModuleBase::matrix& rpotential) { ModuleBase::timer::tick("KEDF_WT", "wt_potential"); - double **kernelRhoBeta = new double* [GlobalV::NSPIN]; - for (int is = 0; is < GlobalV::NSPIN; ++is) kernelRhoBeta[is] = new double[pw_rho->nrxx]; - this->multiKernel(prho, kernelRhoBeta, this->beta, pw_rho); + double** kernelRhoBeta = new double*[GlobalV::NSPIN]; + for (int is = 0; is < GlobalV::NSPIN; ++is) + kernelRhoBeta[is] = new double[pw_rho->nrxx]; + this->multi_kernel(prho, kernelRhoBeta, this->beta_, pw_rho); - double **kernelRhoAlpha = new double* [GlobalV::NSPIN]; - for (int is = 0; is < GlobalV::NSPIN; ++is) kernelRhoAlpha[is] = new double[pw_rho->nrxx]; - this->multiKernel(prho, kernelRhoAlpha, this->alpha, pw_rho); + double** kernelRhoAlpha = new double*[GlobalV::NSPIN]; + for (int is = 0; is < GlobalV::NSPIN; ++is) + kernelRhoAlpha[is] = new double[pw_rho->nrxx]; + this->multi_kernel(prho, kernelRhoAlpha, this->alpha_, pw_rho); for (int is = 0; is < GlobalV::NSPIN; ++is) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { - rpotential(is, ir) += this->cTF * - (this->alpha * std::pow(prho[is][ir], this->alpha-1.) * kernelRhoBeta[is][ir] - + this->beta * std::pow(prho[is][ir], this->beta-1.) * kernelRhoAlpha[is][ir]); + rpotential(is, ir) += this->c_tf_ + * (this->alpha_ * std::pow(prho[is][ir], this->alpha_ - 1.) * kernelRhoBeta[is][ir] + + this->beta_ * std::pow(prho[is][ir], this->beta_ - 1.) * kernelRhoAlpha[is][ir]); } } @@ -122,25 +175,25 @@ void KEDF_WT::WT_potential(const double * const *prho, ModulePW::PW_Basis *pw_rh double energy = 0.; // in Ry if (GlobalV::NSPIN == 1) { - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { - energy += std::pow(prho[0][ir], this->alpha) * kernelRhoBeta[0][ir]; + energy += std::pow(prho[0][ir], this->alpha_) * kernelRhoBeta[0][ir]; } - energy *= this->dV * this->cTF; + energy *= this->dV_ * this->c_tf_; } else if (GlobalV::NSPIN == 2) { // for (int is = 0; is < GlobalV::NSPIN; ++is) // { - // for (int ir = 0; ir < this->nx; ++ir) + // for (int ir = 0; ir < pw_rho->nrxx; ++ir) // { // energy += 2 * pphi[is][ir] * LapPhi[is][ir]; // } // } - // energy *= 0.5 * this->dV * 0.5; + // energy *= 0.5 * this->dV_ * 0.5; } - this->WTenergy = energy; - Parallel_Reduce::reduce_all(this->WTenergy); + this->wt_energy = energy; + Parallel_Reduce::reduce_all(this->wt_energy); for (int is = 0; is < GlobalV::NSPIN; ++is) { @@ -152,38 +205,45 @@ void KEDF_WT::WT_potential(const double * const *prho, ModulePW::PW_Basis *pw_rh ModuleBase::timer::tick("KEDF_WT", "wt_potential"); } -void KEDF_WT::get_stress(double cellVol, const double * const * prho, ModulePW::PW_Basis *pw_rho, double vw_weight) +/** + * @brief Get the stress of WT KEDF, and store it into this->stress + * + * @param prho charge density + * @param pw_rho pw basis + * @param vw_weight the weight of vW KEDF + */ +void KEDF_WT::get_stress(const double* const* prho, ModulePW::PW_Basis* pw_rho, double vw_weight) { double coef = 0.; double mult = 0.; - if (GlobalV::of_hold_rho0) + if (this->hold_rho0_) { coef = 0.; - mult = -1. + this->alpha + this->beta; + mult = -1. + this->alpha_ + this->beta_; } else { - coef = 1./3.; - mult = 2./3.; + coef = 1. / 3.; + mult = 2. / 3.; } - std::complex **recipRhoAlpha = new std::complex *[GlobalV::NSPIN]; - std::complex **recipRhoBeta = new std::complex *[GlobalV::NSPIN]; - double *tempRho = new double[this->nx]; + std::complex** recipRhoAlpha = new std::complex*[GlobalV::NSPIN]; + std::complex** recipRhoBeta = new std::complex*[GlobalV::NSPIN]; + double* tempRho = new double[pw_rho->nrxx]; for (int is = 0; is < GlobalV::NSPIN; ++is) { recipRhoAlpha[is] = new std::complex[pw_rho->npw]; recipRhoBeta[is] = new std::complex[pw_rho->npw]; - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { - tempRho[ir] = std::pow(prho[is][ir], this->alpha); + tempRho[ir] = std::pow(prho[is][ir], this->alpha_); } pw_rho->real2recip(tempRho, recipRhoAlpha[is]); - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { - tempRho[ir] = std::pow(prho[is][ir], this->beta); + tempRho[ir] = std::pow(prho[is][ir], this->beta_); } pw_rho->real2recip(tempRho, recipRhoBeta[is]); } @@ -195,8 +255,8 @@ void KEDF_WT::get_stress(double cellVol, const double * const * prho, ModulePW:: { for (int ip = 0; ip < pw_rho->npw; ++ip) { - eta = sqrt(pw_rho->gg[ip]) * pw_rho->tpiba / this->tkF; - diff = this->diffLinhard(eta, vw_weight); + eta = sqrt(pw_rho->gg[ip]) * pw_rho->tpiba / this->tkf_; + diff = this->diff_linhard(eta, vw_weight); diff *= eta * (recipRhoAlpha[is][ip] * std::conj(recipRhoBeta[is][ip])).real(); // cout << "diff " << diff << endl; for (int a = 0; a < 3; ++a) @@ -209,8 +269,9 @@ void KEDF_WT::get_stress(double cellVol, const double * const * prho, ModulePW:: } else { - this->stress(a,b) += - diff * pw_rho->gcar[ip][a] * pw_rho->gcar[ip][b] / pw_rho->gg[ip]; - if (a == b) this->stress(a,b) += diff * coef; + this->stress(a, b) += -diff * pw_rho->gcar[ip][a] * pw_rho->gcar[ip][b] / pw_rho->gg[ip]; + if (a == b) + this->stress(a, b) += diff * coef; } } } @@ -225,21 +286,27 @@ void KEDF_WT::get_stress(double cellVol, const double * const * prho, ModulePW:: if (GlobalV::GAMMA_ONLY_PW) { - this->stress(a,b) *= - std::pow(ModuleBase::PI,2) / (this->alpha * this->beta * this->kF * std::pow(this->rho0, this->alpha + this->beta - 2.)) * 2.; // multiply by 2 to convert Hartree to Ry + this->stress(a, b) *= -std::pow(ModuleBase::PI, 2) + / (this->alpha_ * this->beta_ * this->kf_ + * std::pow(this->rho0_, this->alpha_ + this->beta_ - 2.)) + * 2.; // multiply by 2 to convert Hartree to Ry } else { - this->stress(a,b) *= - std::pow(ModuleBase::PI,2) / (2. * this->alpha * this->beta * this->kF * std::pow(this->rho0, this->alpha + this->beta - 2.)) * 2.; // multiply by 2 to convert Hartree to Ry + this->stress(a, b) *= -std::pow(ModuleBase::PI, 2) + / (2. * this->alpha_ * this->beta_ * this->kf_ + * std::pow(this->rho0_, this->alpha_ + this->beta_ - 2.)) + * 2.; // multiply by 2 to convert Hartree to Ry } } } for (int a = 0; a < 3; ++a) { - this->stress(a,a) += mult * this->WTenergy / cellVol; + this->stress(a, a) += mult * this->wt_energy / pw_rho->omega; for (int b = 0; b < a; ++b) { - this->stress(a,b) = this->stress(b,a); + this->stress(a, b) = this->stress(b, a); } } @@ -253,8 +320,15 @@ void KEDF_WT::get_stress(double cellVol, const double * const * prho, ModulePW:: delete[] tempRho; } -// Calculate WT kernel according to Lindhard response function -double KEDF_WT::WTkernel(double eta, double tf_weight, double vw_weight) +/** + * @brief Calculate the WT kernel according to Lindhard response function + * + * @param eta k / (2 * kF) + * @param tf_weight + * @param vw_weight + * @return W(eta) + */ +double KEDF_WT::wt_kernel(double eta, double tf_weight, double vw_weight) { if (eta < 0.) { @@ -263,7 +337,7 @@ double KEDF_WT::WTkernel(double eta, double tf_weight, double vw_weight) // limit for small eta else if (eta < 1e-10) { - return 1. - tf_weight + eta * eta * (1./3. - 3. * vw_weight); + return 1. - tf_weight + eta * eta * (1. / 3. - 3. * vw_weight); } // around the singularity else if (std::abs(eta - 1.) < 1e-10) @@ -296,12 +370,19 @@ double KEDF_WT::WTkernel(double eta, double tf_weight, double vw_weight) } else { - return 1. / (0.5 + 0.25 * (1. - eta * eta) / eta * log((1 + eta)/std::abs(1 - eta))) - - 3. * vw_weight * eta * eta - tf_weight; + return 1. / (0.5 + 0.25 * (1. - eta * eta) / eta * log((1 + eta) / std::abs(1 - eta))) + - 3. * vw_weight * eta * eta - tf_weight; } } -double KEDF_WT::diffLinhard(double eta, double vw_weight) +/** + * @brief The derivative of the WT kernel + * + * @param eta k / (2 * kF) + * @param vw_weight + * @return d W(eta)/d eta + */ +double KEDF_WT::diff_linhard(double eta, double vw_weight) { if (eta < 0.) { @@ -309,7 +390,7 @@ double KEDF_WT::diffLinhard(double eta, double vw_weight) } else if (eta < 1e-10) { - return 2. * eta * (1./3. - 3. * vw_weight); + return 2. * eta * (1. / 3. - 3. * vw_weight); } else if (std::abs(eta - 1.) < 1e-10) { @@ -318,29 +399,36 @@ double KEDF_WT::diffLinhard(double eta, double vw_weight) else { double eta2 = eta * eta; - return ((eta2 + 1.) * 0.25 / eta2 * log(std::abs((1. + eta)/ - (1.-eta))) - 0.5/eta) / std::pow((0.5 + 0.25 * (1. - eta2) - * log((1. + eta) / std::abs(1. - eta))/eta) , 2) - 6. * eta * vw_weight; + return ((eta2 + 1.) * 0.25 / eta2 * log(std::abs((1. + eta) / (1. - eta))) - 0.5 / eta) + / std::pow((0.5 + 0.25 * (1. - eta2) * log((1. + eta) / std::abs(1. - eta)) / eta), 2) + - 6. * eta * vw_weight; } } -// Calculate \int{W(r-r')rho^{exponent}(r') dr'} -void KEDF_WT::multiKernel(const double * const * prho, double **rkernelRho, double exponent, ModulePW::PW_Basis *pw_rho) +/** + * @brief Calculate \int{W(r-r')rho^{exponent}(r') dr'} + * + * @param [in] prho charge density + * @param [out] rkernel_rho \int{W(r-r')rho^{exponent}(r') dr'} + * @param [in] exponent the exponent of rho + * @param [in] pw_rho pw_basis + */ +void KEDF_WT::multi_kernel(const double* const* prho, double** rkernel_rho, double exponent, ModulePW::PW_Basis* pw_rho) { - std::complex **recipkernelRho = new std::complex *[GlobalV::NSPIN]; + std::complex** recipkernelRho = new std::complex*[GlobalV::NSPIN]; for (int is = 0; is < GlobalV::NSPIN; ++is) { recipkernelRho[is] = new std::complex[pw_rho->npw]; - for (int ir = 0; ir < this->nx; ++ir) + for (int ir = 0; ir < pw_rho->nrxx; ++ir) { - rkernelRho[is][ir] = std::pow(prho[is][ir], exponent); + rkernel_rho[is][ir] = std::pow(prho[is][ir], exponent); } - pw_rho->real2recip(rkernelRho[is], recipkernelRho[is]); + pw_rho->real2recip(rkernel_rho[is], recipkernelRho[is]); for (int ip = 0; ip < pw_rho->npw; ++ip) { - recipkernelRho[is][ip] *= this->kernel[ip]; + recipkernelRho[is][ip] *= this->kernel_[ip]; } - pw_rho->recip2real(recipkernelRho[is], rkernelRho[is]); + pw_rho->recip2real(recipkernelRho[is], rkernel_rho[is]); } for (int is = 0; is < GlobalV::NSPIN; ++is) @@ -350,23 +438,37 @@ void KEDF_WT::multiKernel(const double * const * prho, double **rkernelRho, doub delete[] recipkernelRho; } -void KEDF_WT::fillKernel(double tf_weight, double vw_weight, ModulePW::PW_Basis *pw_rho) +/** + * @brief Fill the kernel (this->kernel_) + * + * @param tf_weight + * @param vw_weight + * @param pw_rho pw_basis + */ +void KEDF_WT::fill_kernel(double tf_weight, double vw_weight, ModulePW::PW_Basis* pw_rho) { double eta = 0.; for (int ig = 0; ig < pw_rho->npw; ++ig) { - eta = sqrt(pw_rho->gg[ig]) * pw_rho->tpiba / this->tkF; - this->kernel[ig] = this->WTkernel(eta, tf_weight, vw_weight) * this->WTcoef; + eta = sqrt(pw_rho->gg[ig]) * pw_rho->tpiba / this->tkf_; + this->kernel_[ig] = this->wt_kernel(eta, tf_weight, vw_weight) * this->wt_coef_; } } -// Read kernel from file -void KEDF_WT::readKernel(std::string fileName, ModulePW::PW_Basis *pw_rho) +// +/** + * @brief Read the kernel from file + * + * @param file_name the name of the kernel file + * @param pw_rho pw basis + */ +void KEDF_WT::read_kernel(std::string file_name, ModulePW::PW_Basis* pw_rho) { - std::ifstream ifs(fileName.c_str(), std::ios::in); + std::ifstream ifs(file_name.c_str(), std::ios::in); - GlobalV::ofs_running << "Read WT kernel from " << fileName << std::endl; - if (!ifs) ModuleBase::WARNING_QUIT("kedf_wt.cpp", "The kernel file of WT KEDF not found"); + GlobalV::ofs_running << "Read WT kernel from " << file_name << std::endl; + if (!ifs) + ModuleBase::WARNING_QUIT("kedf_wt.cpp", "The kernel file of WT KEDF not found"); int kineType = 0; double kF_in = 0.; @@ -379,15 +481,15 @@ void KEDF_WT::readKernel(std::string fileName, ModulePW::PW_Basis *pw_rho) ifs >> rho0_in; ifs >> nq_in; - double *eta_in = new double[nq_in]; - double *w0_in = new double[nq_in]; + double* eta_in = new double[nq_in]; + double* w0_in = new double[nq_in]; for (int iq = 0; iq < nq_in; ++iq) { ifs >> eta_in[iq] >> w0_in[iq]; } - maxEta_in = eta_in[nq_in-1]; + maxEta_in = eta_in[nq_in - 1]; double eta = 0.; double maxEta = 0.; @@ -398,20 +500,20 @@ void KEDF_WT::readKernel(std::string fileName, ModulePW::PW_Basis *pw_rho) double fac2 = 0.; for (int ig = 0; ig < pw_rho->npw; ++ig) { - eta = sqrt(pw_rho->gg[ig]) * pw_rho->tpiba / this->tkF; + eta = sqrt(pw_rho->gg[ig]) * pw_rho->tpiba / this->tkf_; maxEta = std::max(eta, maxEta); if (eta <= eta_in[0]) - this->kernel[ig] = w0_in[0]; + this->kernel_[ig] = w0_in[0]; else if (eta > maxEta_in) - this->kernel[ig] = w0_in[nq_in-1]; + this->kernel_[ig] = w0_in[nq_in - 1]; else { ind1 = 1; ind2 = nq_in; while (ind1 < ind2 - 1) { - ind_mid = (ind1 + ind2)/2; + ind_mid = (ind1 + ind2) / 2; if (eta > eta_in[ind_mid]) { ind1 = ind_mid; @@ -421,14 +523,15 @@ void KEDF_WT::readKernel(std::string fileName, ModulePW::PW_Basis *pw_rho) ind2 = ind_mid; } } - fac1 = (eta_in[ind2] - eta)/(eta_in[ind2] - eta_in[ind1]); - fac2 = (eta - eta_in[ind1])/(eta_in[ind2] - eta_in[ind1]); - this->kernel[ig] = fac1 * w0_in[ind1] + fac2 * w0_in[ind2]; - this->kernel[ig] *= this->WTcoef; + fac1 = (eta_in[ind2] - eta) / (eta_in[ind2] - eta_in[ind1]); + fac2 = (eta - eta_in[ind1]) / (eta_in[ind2] - eta_in[ind1]); + this->kernel_[ig] = fac1 * w0_in[ind1] + fac2 * w0_in[ind2]; + this->kernel_[ig] *= this->wt_coef_; } } - if (maxEta > maxEta_in) ModuleBase::WARNING("kedf_wt.cpp", "Please increase the maximal eta value in KEDF kernel file"); + if (maxEta > maxEta_in) + ModuleBase::WARNING("kedf_wt.cpp", "Please increase the maximal eta value in KEDF kernel file"); delete[] eta_in; delete[] w0_in; diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.h b/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.h index 24b664fd06..dc37399726 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.h +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.h @@ -10,7 +10,7 @@ #include "module_basis/module_pw/pw_basis.h" /** - * @brief A class which calculates kinetic energy, potential, and stress with Wang-Teter (WT) KEDF. + * @brief A class which calculates the kinetic energy, potential, and stress with Wang-Teter (WT) KEDF. * See Wang L W, Teter M P. Physical Review B, 1992, 45(23): 13196. * @author sunliang on 2022-06 */ @@ -19,52 +19,51 @@ class KEDF_WT public: KEDF_WT() { - this->kernel = NULL; this->stress.create(3, 3); } ~KEDF_WT() { - if (this->kernel != NULL) - delete[] this->kernel; + delete[] this->kernel_; } - void set_para(int nx, - double dV, + void set_para(double dV, double alpha, double beta, double nelec, double tf_weight, double vw_weight, + double of_wt_rho0, + bool of_hold_rho0, bool read_kernel, std::string kernel_file, - ModulePW::PW_Basis *pw_rho); + ModulePW::PW_Basis* pw_rho); - double get_energy(const double *const *prho, ModulePW::PW_Basis *pw_rho); - double get_energy_density(const double *const *prho, int is, int ir, ModulePW::PW_Basis *pw_rho); - void WT_potential(const double *const *prho, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential); - void get_stress(double cellVol, const double *const *prho, ModulePW::PW_Basis *pw_rho, double vw_weight); - double WTenergy = 0.; + double get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rho); + double get_energy_density(const double* const* prho, int is, int ir, ModulePW::PW_Basis* pw_rho); + void wt_potential(const double* const* prho, ModulePW::PW_Basis* pw_rho, ModuleBase::matrix& rpotential); + void get_stress(const double* const* prho, ModulePW::PW_Basis* pw_rho, double vw_weight); + double wt_energy = 0.; ModuleBase::matrix stress; private: - double WTkernel(double eta, double tf_weight, double vw_weight); - double diffLinhard(double eta, double vw_weight); - void multiKernel(const double *const *prho, double **rkernelRho, double exponent, ModulePW::PW_Basis *pw_rho); - void readKernel(std::string fileName, ModulePW::PW_Basis *pw_rho); - void fillKernel(double tf_weight, double vw_weight, ModulePW::PW_Basis *pw_rho); + double wt_kernel(double eta, double tf_weight, double vw_weight); + double diff_linhard(double eta, double vw_weight); + void multi_kernel(const double* const* prho, double** rkernel_rho, double exponent, ModulePW::PW_Basis* pw_rho); + void read_kernel(std::string file_name, ModulePW::PW_Basis* pw_rho); + void fill_kernel(double tf_weight, double vw_weight, ModulePW::PW_Basis* pw_rho); - int nx = 0; - double dV = 0.; - double rho0 = 0.; // average rho - double kF = 0.; // Fermi vector kF = (3 pi^2 rho)^(1/3) - double tkF = 0.; // 2 * kF - double alpha = 5. / 6.; - double beta = 5. / 6.; + double dV_ = 0.; + double rho0_ = 0.; // average rho + bool hold_rho0_ = false; + double kf_ = 0.; // Fermi vector kF = (3 pi^2 rho)^(1/3) + double tkf_ = 0.; // 2 * kF + double alpha_ = 5. / 6.; + double beta_ = 5. / 6.; // double weightWT = 1.; - const double cTF + const double c_tf_ = 3.0 / 10.0 * std::pow(3 * std::pow(M_PI, 2.0), 2.0 / 3.0) * 2; // 10/3*(3*pi^2)^{2/3}, multiply by 2 to convert unit from Hartree to Ry, finally in Ry*Bohr^(-2) - double WTcoef = 0.; // coefficient of WT kernel - double *kernel; + double wt_coef_ = 0.; // coefficient of WT kernel + double* kernel_ = nullptr; }; #endif \ No newline at end of file diff --git a/tests/integrate/902_OF_KE_LKT/result.ref b/tests/integrate/902_OF_KE_LKT/result.ref index 970b94a5db..db0b227785 100644 --- a/tests/integrate/902_OF_KE_LKT/result.ref +++ b/tests/integrate/902_OF_KE_LKT/result.ref @@ -1,8 +1,8 @@ -etotref -58.0245371879161311 +etotref -58.0245371879159819 etotperatomref -58.0245371879 totalforceref 0.000000 -totalstressref 131.014695 +totalstressref 221.752671 pointgroupref O_h spacegroupref O_h nksibzref 1 -totaltimeref +0.26748 +totaltimeref 0.35 From 5a2d419d8d39f204987c34e4b6f712a886f20cc8 Mon Sep 17 00:00:00 2001 From: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Date: Fri, 24 Nov 2023 14:07:12 +0800 Subject: [PATCH 4/8] Feature : add interface to paw_force (#3238) * update version * Test : fix PAW tests 1-3 * Feature : update libpaw_interface & add paw_force * update libpaw_interface * update libpaw_interface * update input files for paw test * fix test_paw1 * fix test_paw1 * add ut for paw_force --------- Co-authored-by: wenfei-li --- deps/libpaw_interface | 2 +- source/module_cell/module_paw/paw_cell.h | 1 + .../module_paw/paw_cell_libpaw.cpp | 170 + .../module_paw/test/CMakeLists.txt | 30 +- source/module_cell/module_paw/test/dij_ref | 192 +- source/module_cell/module_paw/test/fort.101 | 72000 -------- source/module_cell/module_paw/test/fort.26 | 144000 --------------- source/module_cell/module_paw/test/ncoret.dat | 27000 +++ source/module_cell/module_paw/test/nhat.dat | 27000 +++ source/module_cell/module_paw/test/rho0.dat | 27000 +++ source/module_cell/module_paw/test/rhoij.dat | 12 - source/module_cell/module_paw/test/rhoij1 | 60 + .../module_paw/test/test4_eigts.dat | 3 - .../module_paw/test/test4_igxyz.dat | 67687 ------- .../module_cell/module_paw/test/test4_kpg.dat | 1503 - .../module_cell/module_paw/test/test4_psi.dat | 9018 - .../module_cell/module_paw/test/test_paw1.cpp | 27 +- .../module_cell/module_paw/test/test_paw2.cpp | 12 +- .../module_cell/module_paw/test/test_paw3.cpp | 37 +- .../module_cell/module_paw/test/test_paw4.cpp | 219 +- source/module_cell/module_paw/test/vks.dat | 27000 +++ source/module_cell/module_paw/test/vloc.dat | 27001 +++ source/module_cell/module_paw/test/vxc.dat | 27000 +++ 23 files changed, 162435 insertions(+), 294539 deletions(-) delete mode 100644 source/module_cell/module_paw/test/fort.101 delete mode 100644 source/module_cell/module_paw/test/fort.26 create mode 100644 source/module_cell/module_paw/test/ncoret.dat create mode 100644 source/module_cell/module_paw/test/nhat.dat create mode 100644 source/module_cell/module_paw/test/rho0.dat create mode 100644 source/module_cell/module_paw/test/rhoij1 delete mode 100644 source/module_cell/module_paw/test/test4_eigts.dat delete mode 100644 source/module_cell/module_paw/test/test4_igxyz.dat delete mode 100644 source/module_cell/module_paw/test/test4_kpg.dat delete mode 100644 source/module_cell/module_paw/test/test4_psi.dat create mode 100644 source/module_cell/module_paw/test/vks.dat create mode 100644 source/module_cell/module_paw/test/vloc.dat create mode 100644 source/module_cell/module_paw/test/vxc.dat diff --git a/deps/libpaw_interface b/deps/libpaw_interface index 2ddf912ed2..4d8b4afdc1 160000 --- a/deps/libpaw_interface +++ b/deps/libpaw_interface @@ -1 +1 @@ -Subproject commit 2ddf912ed2b59bec8865df81c00d18d450c8b32f +Subproject commit 4d8b4afdc1d3cf0b94f638ab55f94f74b3d0e352 diff --git a/source/module_cell/module_paw/paw_cell.h b/source/module_cell/module_paw/paw_cell.h index 749e8ecb08..f85e191f88 100644 --- a/source/module_cell/module_paw/paw_cell.h +++ b/source/module_cell/module_paw/paw_cell.h @@ -283,6 +283,7 @@ class Paw_Cell void calculate_dij(double* vks, double* vxc); void extract_dij(int iat, int size_dij, double* dij); void extract_sij(int iat, int size_sij, double* sij); + void calculate_force(double* vks, double* vxc, double* force); // Part V. Relevant for parallel computing // Note about the parallelization of PAW: ABINIT supports the parallelization based on diff --git a/source/module_cell/module_paw/paw_cell_libpaw.cpp b/source/module_cell/module_paw/paw_cell_libpaw.cpp index 5c2317664b..cafc7f9bcb 100644 --- a/source/module_cell/module_paw/paw_cell_libpaw.cpp +++ b/source/module_cell/module_paw/paw_cell_libpaw.cpp @@ -295,6 +295,9 @@ extern "C" void init_rho_(int&, int*, int&,int&, int&, double*,double*,double*,double&,double*,double*); // nspden,ngfftdg,nfft,natom,ntypat,rprimd, gprimd, gmet, ucvol, xred, rho + + void paw_force_(int&, int&, int*, int*, int&,double*,double*,double*,double*,double&,double*,double*,int&, double*,double*); + // natom,ntypat,typat,ngfftdg,nfft,nhat, xred, rprimd, gmet, ucvol, vtrial, vxc, nspden,grnl, nlstr } void Paw_Cell::prepare_paw() @@ -716,4 +719,171 @@ double Paw_Cell::calculate_ecore() charge += paw_element_list[it].get_zval(); } return esum * charge / ucvol * 2.0; +} + +void Paw_Cell::calculate_force(double* vks, double* vxc, double* force) +{ + ModuleBase::TITLE("Paw_Cell", "calculate_force"); + double * vks_hartree, * vxc_hartree; + double * grnl, * nlstr; + + grnl = new double[3*natom]; + nlstr = new double[6]; + + for(int i = 0; i < 3*natom; i ++) + { + grnl[i] = 0.0; + } + for(int i = 0; i < 6; i ++) + { + nlstr[i] = 0.0; + } + +#ifdef __MPI + double * vks_collected, * vxc_collected; + if(GlobalV::RANK_IN_POOL == 0) + { + vks_hartree = new double[nspden * nfft]; + vxc_hartree = new double[nspden * nfft]; + vks_collected = new double[nspden * nfft]; + vxc_collected = new double[nspden * nfft]; + } + + // Collecting vks and vxc from all processes; I hope there could be a better way + // but this is what I can think of right now. + const int nxy = nx * ny; + const int nrxx = nxy * num_z[GlobalV::RANK_IN_POOL]; + + for(int is = 0; is < nspden; is ++) + { + double * vks_send = new double[num_z[GlobalV::RANK_IN_POOL]]; + double * vxc_send = new double[num_z[GlobalV::RANK_IN_POOL]]; + double * vks_receive = new double[nz]; + double * vxc_receive = new double[nz]; + for(int ixy = 0; ixy < nxy; ixy ++) + { + for(int iz = 0; iz < num_z[GlobalV::RANK_IN_POOL]; iz++) + { + vks_send[iz] = vks[(ixy*num_z[GlobalV::RANK_IN_POOL] + iz) + is*nrxx]; + vxc_send[iz] = vxc[(ixy*num_z[GlobalV::RANK_IN_POOL] + iz) + is*nrxx]; + } + + MPI_Gatherv(vks_send,num_z[GlobalV::RANK_IN_POOL],MPI_DOUBLE,vks_receive,num_z.data(),start_z.data(),MPI_DOUBLE,0,MPI_COMM_WORLD); + MPI_Gatherv(vxc_send,num_z[GlobalV::RANK_IN_POOL],MPI_DOUBLE,vxc_receive,num_z.data(),start_z.data(),MPI_DOUBLE,0,MPI_COMM_WORLD); + + if(GlobalV::RANK_IN_POOL == 0) + { + for(int iz = 0; iz < nz; iz ++) + { + vks_collected[(ixy*nz + iz) + is*nfft] = vks_receive[iz]; + vxc_collected[(ixy*nz + iz) + is*nfft] = vxc_receive[iz]; + } + } + } + delete[] vks_send; + delete[] vxc_send; + delete[] vks_receive; + delete[] vxc_receive; + + if(GlobalV::RANK_IN_POOL == 0) + { + for(int ix = 0; ix < nx; ix ++) + { + for(int iy = 0; iy < ny; iy ++) + { + for(int iz = 0; iz < nz; iz ++) + { + int ind_c = (ix*ny*nz + iy*nz + iz) + is * nfft; + int ind_fortran = iz*ny*nx + iy*nx + ix + is*nfft; + vks_hartree[ind_fortran] = vks_collected[ind_c] / 2.0; + vxc_hartree[ind_fortran] = vxc_collected[ind_c] / 2.0; + } + } + } + } + } + + if(GlobalV::RANK_IN_POOL == 0) + { + double* nhatgr; + nhatgr = new double[3*nfft]; + double* nhat_tmp; + nhat_tmp = new double[nfft*nspden]; + + get_nhat_(natom,ntypat,xred.data(),ngfft.data(),nfft,nspden,gprimd.data(),rprimd.data(), + ucvol,nhat_tmp,nhatgr); + + paw_force_(natom,ntypat,typat.data(),ngfft.data(),nfft,nhat_tmp,xred.data(), + rprimd.data(),gmet.data(),ucvol,vks_hartree,vxc_hartree,nspden,grnl,nlstr); + + delete[] nhatgr; + delete[] nhat_tmp; + } + + Parallel_Common::bcast_double(grnl,3*natom); + Parallel_Common::bcast_double(nlstr,6); + + if(GlobalV::RANK_IN_POOL == 0) + { + delete[] vks_hartree; + delete[] vxc_hartree; + delete[] vks_collected; + delete[] vxc_collected; + } + +#else + vks_hartree = new double[nspden * nfft]; + vxc_hartree = new double[nspden * nfft]; + for(int is = 0; is < nspden; is ++) + { + for(int ix = 0; ix < nx; ix ++) + { + for(int iy = 0; iy < ny; iy ++) + { + for(int iz = 0; iz < nz; iz ++) + { + int ind_c = ix*ny*nz + iy*nz + iz + is*nfft; + int ind_fortran = is*nfft + iz*ny*nx + iy*nx + ix; + vks_hartree[ind_fortran] = vks[ind_c] / 2.0; + vxc_hartree[ind_fortran] = vxc[ind_c] / 2.0; + } + } + } + } + + double* nhatgr; + nhatgr = new double[3*nfft]; + double* nhat_tmp; + nhat_tmp = new double[nfft*nspden]; + + get_nhat_(natom,ntypat,xred.data(),ngfft.data(),nfft,nspden,gprimd.data(),rprimd.data(), + ucvol,nhat_tmp,nhatgr); + + paw_force_(natom,ntypat,typat.data(),ngfft.data(),nfft,nhat_tmp,xred.data(), + rprimd.data(),gmet.data(),ucvol,vks_hartree,vxc_hartree,nspden,grnl,nlstr); + + delete[] nhatgr; + delete[] nhat_tmp; + + delete[] vks_hartree; + delete[] vxc_hartree; +#endif + + for(int i = 0; i < 3*natom; i++) + { + force[i] = 0.0; + } + + for(int iat = 0; iat < natom; iat ++) + { + for(int mu = 0; mu < 3; mu ++) + { + force[3*iat+mu] -= (grnl[3*iat] * gprimd[mu] + + grnl[3*iat+1] * gprimd[mu+3] + grnl[3*iat+2] * gprimd[mu+6]); + } + } + + delete[] grnl; + delete[] nlstr; + } \ No newline at end of file diff --git a/source/module_cell/module_paw/test/CMakeLists.txt b/source/module_cell/module_paw/test/CMakeLists.txt index ce3edaf44c..503ba97a1d 100644 --- a/source/module_cell/module_paw/test/CMakeLists.txt +++ b/source/module_cell/module_paw/test/CMakeLists.txt @@ -6,8 +6,8 @@ install(FILES sphbes_ref.dat func.dat qlist.dat fq_ref.dat eigts.dat ca.dat rhoij.dat vkb_ref.dat Si_test.xml gnorm.dat ptilde_ref.dat psi.dat rhoij1.dat vnlpsi_ref.dat H.LDA_PW-JTH.xml Fe.GGA_PBE-JTH.xml O.GGA_PBE-JTH.xml Si.GGA_PBE-JTH.xml - STRU snlpsi_ref.dat fort.26 rhoij fort.19 dij_ref C.xml H.xml fort.101 - test4_eigts.dat test4_igxyz.dat test4_kpg.dat test4_psi.dat veff + STRU snlpsi_ref.dat vloc.dat ncoret.dat rhoij nhat.dat dij_ref C.xml H.xml rho0.dat + veff rhoij1 vks.dat vxc.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) install(FILES C.xml H.xml @@ -31,15 +31,17 @@ AddTest( SOURCES test_paw2.cpp ../paw_atom.cpp ) -#AddTest( -# TARGET Test_Paw3 -# LIBS ${math_libs} base device libpaw_interface -# SOURCES test_paw3.cpp ../paw_atom.cpp ../paw_cell_libpaw.cpp -#) -#AddTest( -# TARGET Test_Paw4 -# LIBS ${math_libs} base device libpaw_interface -# SOURCES test_paw4.cpp ../paw_atom.cpp ../paw_cell_libpaw.cpp ../paw_element.cpp ../paw_sphbes.cpp ../paw_cell.cpp -#) -#add_dependencies(Test_Paw3 libpaw_interface) -#add_dependencies(Test_Paw4 libpaw_interface) \ No newline at end of file +AddTest( + TARGET Test_Paw3 + LIBS ${math_libs} base device libpaw_interface + SOURCES test_paw3.cpp ../paw_atom.cpp ../paw_cell_libpaw.cpp +) +add_dependencies(Test_Paw3 libpaw_interface) + +AddTest( + TARGET Test_Paw4 + LIBS ${math_libs} base device libpaw_interface + SOURCES test_paw4.cpp ../paw_atom.cpp ../paw_cell_libpaw.cpp +) +add_dependencies(Test_Paw4 libpaw_interface) + diff --git a/source/module_cell/module_paw/test/dij_ref b/source/module_cell/module_paw/test/dij_ref index 0aa999c2ba..10be95a888 100644 --- a/source/module_cell/module_paw/test/dij_ref +++ b/source/module_cell/module_paw/test/dij_ref @@ -1,96 +1,96 @@ - 0.434831889773 - -4.41180238011 - 42.9807537127 - 2.01919830039e-06 - -3.71989972978e-05 - -0.146708524347 - 1.60377060503e-16 - -4.48337622779e-15 - -4.5351860768e-15 - -0.146704571697 - 2.02430952964e-06 - -3.9375552485e-05 - -5.79833001094e-06 - 1.61027518919e-14 - -0.146709818994 - 1.11057441187e-05 - -1.89364958083e-05 - 0.572589036833 - 3.01069300472e-14 - 3.76230330347e-05 - 0.225666025077 - 3.16454342793e-15 - -1.48265631265e-14 - 3.01069300472e-14 - 0.572561090779 - -1.06898463827e-13 - -1.85237387393e-13 - 0.22585053361 - 1.36756139731e-05 - -3.64653511312e-05 - 3.76230330347e-05 - -1.06898463827e-13 - 0.572599378733 - -0.000233106484489 - 6.57708777498e-13 - 0.225599910086 - -0.0166696636535 - -0.0251056582139 - -0.0376281202126 - -0.000250045065994 - -0.000399369425143 - 0.000685054395675 - 4.12553765701e-16 - 6.59839978617e-16 - -1.6682248778e-17 - 0.000710407376573 - 8.98805418739e-05 - 0.000143554212612 - 8.99494894105e-06 - 8.80397106159e-16 - 0.000707252765776 - -0.0166766040844 - -0.0251167052706 - -0.0376457022532 - 0.000124921100278 - 0.000199526850614 - 0.000703053562675 - 0.00021554142736 - 0.000344264764536 - -1.09230815625e-05 - 0.000690399872857 - 8.61985733637e-05 - 0.000137679641054 - -4.47654974242e-06 - -7.68718427302e-06 - 0.000706243907768 - -0.0166766040844 - -0.0251167052706 - -0.0376457022532 - 0.000124921100278 - 0.000199526850614 - 0.000703053562675 - -0.000215541427358 - -0.000344264764533 - 1.09230815611e-05 - 0.000690399872857 - 8.61985733648e-05 - 0.000137679641056 - -4.47654974239e-06 - 7.68718427577e-06 - 0.000706243907768 - -0.0166683085804 - -0.0251035121263 - -0.037624720716 - -4.77038668921e-07 - -7.63654445861e-07 - 0.000710630144634 - 2.8737556985e-15 - 4.59629521361e-15 - 4.00286742507e-16 - 0.000710775164374 - -0.000266011314997 - -0.000424868531772 - -4.06334623739e-09 - 1.33034803606e-15 - 0.000682032395906 +0.322420488884 +-2.98810278859 +25.249948999 +1.23705418153e-06 +-1.53339853181e-05 +-0.0125549406562 +1.03315746154e-06 +-2.88821455395e-05 +2.31334401856e-06 +-0.0126398760676 +-0.000113182074431 +0.00318124441347 +9.20025442006e-05 +-2.53554578503e-05 +-0.015146178977 +-4.32744204436e-06 +5.33712838448e-05 +-0.355126968861 +-1.53571838868e-05 +-0.000611630168176 +6.36559701714 +2.03861552561e-05 +-9.5513499718e-05 +-1.53571838868e-05 +-0.354564829608 +0.000168322750795 +9.4487369401e-05 +6.36215093761 +-0.00225956473644 +0.0106141521312 +-0.000611630168176 +0.000168322750795 +-0.337923230331 +0.00376152088404 +-0.00103563088456 +6.25974595937 +-0.00298448706326 +-0.00328294555739 +-0.00283397563354 +-0.000214613796303 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a/source/module_cell/module_paw/test/rhoij.dat b/source/module_cell/module_paw/test/rhoij.dat index a2a058b260..281bce9c6a 100644 --- a/source/module_cell/module_paw/test/rhoij.dat +++ b/source/module_cell/module_paw/test/rhoij.dat @@ -1,15 +1,3 @@ - 1.87840022880052 1.432868449412428E-002 1.134904511673822E-004 - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - 6.990923125856316E-005 -4.942715832259250E-006 0.000000000000000E+000 - 9.876898495263231E-005 7.017854263446076E-004 -1.651816453291899E-005 - 0.000000000000000E+000 4.784567231285155E-004 2.879698035629865E-003 - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - 8.357169991407489E-006 -6.036424785199192E-007 0.000000000000000E+000 - 1.200516182219030E-005 5.793851926095698E-005 0.000000000000000E+000 - 1.459285808018694E-006 8.390407727891744E-005 -1.974879074783394E-006 - 0.000000000000000E+000 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-(1.302e-03,-2.171e-03) -(-7.320e-04,-1.493e-02) -(-1.789e-03,-2.322e-02) -(-7.320e-04,-1.493e-02) -(1.302e-03,-2.171e-03) -(2.708e-03,2.516e-03) -(3.050e-03,1.415e-03) -(2.603e-03,-1.740e-04) -(1.807e-03,-5.146e-04) -(1.445e-03,-8.629e-04) -(2.773e-03,-9.501e-04) -(5.301e-03,-3.070e-04) -(7.588e-03,1.694e-04) -(5.558e-03,-2.284e-03) -(-2.523e-03,-8.723e-03) -(-7.961e-03,-1.284e-02) -(-2.523e-03,-8.723e-03) -(5.558e-03,-2.284e-03) -(7.588e-03,1.694e-04) -(5.301e-03,-3.070e-04) -(2.773e-03,-9.501e-04) -(1.445e-03,-8.629e-04) -(1.071e-03,-5.773e-04) -(2.271e-03,-1.124e-03) -(4.729e-03,-2.164e-03) -(7.130e-03,-3.197e-03) -(6.041e-03,-2.934e-03) -(3.243e-04,-9.212e-04) -(-3.492e-03,4.531e-04) -(3.243e-04,-9.213e-04) -(6.041e-03,-2.934e-03) -(7.130e-03,-3.197e-03) -(4.729e-03,-2.164e-03) -(2.271e-03,-1.124e-03) -(1.071e-03,-5.773e-04) -(1.375e-03,-1.101e-03) -(2.176e-03,-2.739e-03) -(2.920e-03,-4.210e-03) -(3.060e-03,-3.217e-03) -(2.472e-03,5.660e-04) -(2.041e-03,2.927e-03) -(2.472e-03,5.659e-04) -(3.060e-03,-3.217e-03) -(2.920e-03,-4.210e-03) -(2.176e-03,-2.739e-03) -(1.375e-03,-1.101e-03) -(4.080e-04,-1.045e-03) -(-9.689e-05,-2.051e-03) -(-5.642e-04,-2.901e-03) -(4.016e-06,-2.585e-03) -(1.627e-03,-1.111e-03) -(2.581e-03,-2.085e-04) -(1.627e-03,-1.111e-03) -(4.027e-06,-2.585e-03) -(-5.642e-04,-2.901e-03) -(-9.688e-05,-2.051e-03) -(4.080e-04,-1.045e-03) -(-1.006e-03,-1.047e-03) -(-1.633e-03,-1.225e-03) -(-1.369e-03,-1.570e-03) -(-2.626e-04,-2.039e-03) -(3.955e-04,-2.273e-03) -(-2.626e-04,-2.039e-03) -(-1.369e-03,-1.570e-03) -(-1.633e-03,-1.225e-03) -(-1.006e-03,-1.047e-03) -(-1.364e-03,-7.577e-04) -(-1.324e-03,-1.572e-03) -(-1.271e-03,-2.004e-03) -(-1.324e-03,-1.572e-03) -(-1.364e-03,-7.577e-04) -(-1.275e-03,6.249e-04) -(-1.418e-03,-1.558e-05) -(-1.464e-03,-3.866e-04) -(-1.418e-03,-1.558e-05) -(-1.275e-03,6.249e-04) -(-8.136e-04,1.243e-03) -(-7.783e-04,1.874e-03) -(-1.417e-03,2.035e-03) -(-2.628e-03,1.682e-03) -(-3.282e-03,1.423e-03) 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-(1.188e-03,-8.080e-04) -(2.257e-03,-8.314e-04) -(2.829e-03,-8.287e-04) -(2.257e-03,-8.314e-04) -(1.188e-03,-8.080e-04) -(6.133e-04,-7.154e-04) -(-2.442e-04,-9.744e-04) -(1.194e-04,-1.278e-03) -(1.024e-03,-1.615e-03) -(1.530e-03,-1.773e-03) -(1.024e-03,-1.615e-03) -(1.194e-04,-1.278e-03) -(-2.442e-04,-9.744e-04) -(-6.122e-04,-1.055e-03) -(-9.945e-04,-9.176e-04) -(-1.025e-03,-1.730e-03) -(-6.736e-04,-3.432e-03) -(-4.387e-04,-4.380e-03) -(-6.736e-04,-3.432e-03) -(-1.025e-03,-1.730e-03) -(-9.945e-04,-9.177e-04) -(-6.122e-04,-1.055e-03) -(-1.360e-03,-1.818e-03) -(-1.149e-03,-1.679e-03) -(-9.240e-04,-1.478e-03) -(-1.823e-03,-2.471e-03) -(-3.980e-03,-4.791e-03) -(-5.248e-03,-6.149e-03) -(-3.980e-03,-4.791e-03) -(-1.823e-03,-2.471e-03) -(-9.240e-04,-1.478e-03) -(-1.149e-03,-1.679e-03) -(-1.360e-03,-1.818e-03) -(-2.060e-03,-1.056e-03) -(-2.454e-03,-1.825e-03) -(-1.542e-03,-2.995e-03) -(-6.183e-05,-4.285e-03) -(-8.370e-04,-4.853e-03) -(-5.161e-03,-4.210e-03) -(-8.115e-03,-3.587e-03) 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-(3.541e-02,2.533e-02) -(8.767e-03,-6.028e-04) -(1.765e-03,-2.145e-03) -(3.186e-04,-3.724e-04) -(-6.206e-05,5.025e-05) -(-2.098e-04,-2.620e-04) -(-4.204e-04,-3.230e-04) -(-1.098e-03,-4.641e-04) -(-3.055e-03,-5.405e-04) -(-1.797e-03,1.248e-03) -(2.073e-02,1.078e-02) -(8.789e-02,3.479e-02) -(1.422e-01,5.328e-02) -(8.789e-02,3.479e-02) -(2.073e-02,1.078e-02) -(-1.797e-03,1.248e-03) -(-3.055e-03,-5.406e-04) -(-1.098e-03,-4.641e-04) -(-4.204e-04,-3.230e-04) -(-1.274e-03,-7.988e-04) -(-2.330e-03,-6.183e-04) -(-4.299e-03,1.019e-03) -(-4.675e-03,3.040e-03) -(4.533e-03,-1.337e-06) -(2.887e-02,-1.323e-02) -(4.578e-02,-2.335e-02) -(2.887e-02,-1.323e-02) -(4.532e-03,-1.377e-06) -(-4.675e-03,3.040e-03) -(-4.299e-03,1.019e-03) -(-2.330e-03,-6.183e-04) -(-1.274e-03,-7.988e-04) -(-1.811e-03,-5.048e-04) -(-2.540e-03,-2.003e-04) -(-2.789e-03,1.212e-03) -(-2.360e-03,2.098e-03) -(-1.626e-03,-2.211e-03) -(-1.218e-03,-1.336e-02) -(-1.180e-03,-2.044e-02) -(-1.218e-03,-1.336e-02) -(-1.626e-03,-2.211e-03) 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-(5.451e-04,-3.543e-05) -(2.339e-03,7.612e-05) -(3.409e-03,1.467e-04) -(2.340e-03,7.612e-05) -(5.451e-04,-3.543e-05) -(-3.396e-05,-4.516e-05) -(5.122e-04,3.919e-05) -(1.647e-03,-8.594e-04) -(1.363e-03,-2.141e-05) -(7.556e-04,9.868e-04) -(9.957e-04,3.236e-04) -(2.510e-03,-2.517e-03) -(3.522e-03,-4.344e-03) -(2.510e-03,-2.517e-03) -(9.957e-04,3.236e-04) -(7.556e-04,9.868e-04) -(1.363e-03,-2.141e-05) -(1.647e-03,-8.594e-04) -(1.057e-03,-1.708e-03) -(1.949e-03,-1.759e-03) -(3.505e-03,-1.857e-05) -(4.987e-03,3.014e-03) -(4.209e-03,4.070e-03) -(1.307e-04,6.116e-04) -(-2.699e-03,-2.388e-03) -(1.307e-04,6.115e-04) -(4.209e-03,4.070e-03) -(4.987e-03,3.014e-03) -(3.505e-03,-1.860e-05) -(1.949e-03,-1.759e-03) -(1.057e-03,-1.708e-03) -(3.836e-04,-1.549e-03) -(1.794e-03,-1.800e-03) -(6.095e-03,-6.379e-04) -(1.246e-02,3.770e-03) -(1.397e-02,1.379e-02) -(2.605e-03,2.851e-02) -(-7.821e-03,3.680e-02) -(2.605e-03,2.851e-02) -(1.397e-02,1.379e-02) -(1.246e-02,3.770e-03) -(6.095e-03,-6.380e-04) -(1.794e-03,-1.800e-03) -(3.837e-04,-1.549e-03) -(-2.318e-05,-5.536e-04) -(1.277e-03,-1.005e-03) -(6.060e-03,-1.904e-03) -(1.612e-02,1.422e-03) -(2.969e-02,2.574e-02) -(3.861e-02,9.152e-02) -(3.935e-02,1.433e-01) -(3.861e-02,9.152e-02) -(2.969e-02,2.574e-02) -(1.612e-02,1.421e-03) -(6.060e-03,-1.904e-03) -(1.277e-03,-1.005e-03) -(-2.318e-05,-5.536e-04) -(1.920e-04,4.873e-04) -(2.289e-04,5.809e-04) -(1.194e-03,3.031e-03) -(4.776e-03,1.212e-02) -(1.267e-02,3.217e-02) -(2.349e-02,5.962e-02) -(2.194e-02,5.569e-02) -(-1.649e-04,-4.173e-04) -(2.194e-02,5.569e-02) -(2.349e-02,5.962e-02) -(1.267e-02,3.217e-02) -(4.776e-03,1.212e-02) -(1.194e-03,3.031e-03) -(2.289e-04,5.809e-04) -(1.920e-04,4.873e-04) -(-3.872e-04,8.998e-04) -(-1.174e-03,1.757e-03) -(-6.242e-04,3.904e-03) -(3.782e-03,9.221e-03) -(1.102e-02,2.179e-02) -(2.903e-03,5.102e-02) -(-7.712e-02,1.144e-01) -(-1.810e-01,1.721e-01) -(-7.712e-02,1.144e-01) -(2.903e-03,5.102e-02) -(1.102e-02,2.179e-02) -(3.782e-03,9.221e-03) -(-6.242e-04,3.904e-03) -(-1.174e-03,1.757e-03) -(-3.872e-04,8.998e-04) -(-6.914e-04,2.463e-03) -(-4.735e-04,3.797e-03) -(1.335e-03,4.655e-03) -(3.376e-03,8.443e-03) -(-2.260e-03,2.845e-02) -(-2.602e-02,8.059e-02) -(-4.591e-02,1.210e-01) -(-2.602e-02,8.059e-02) -(-2.260e-03,2.845e-02) -(3.376e-03,8.443e-03) -(1.335e-03,4.655e-03) -(-4.735e-04,3.797e-03) -(-6.914e-04,2.463e-03) -(6.899e-04,1.729e-03) -(8.560e-04,2.396e-03) -(3.897e-04,2.249e-03) -(-1.787e-04,3.551e-03) -(1.612e-03,1.307e-02) -(7.574e-03,3.361e-02) -(1.182e-02,4.660e-02) -(7.574e-03,3.361e-02) -(1.612e-03,1.307e-02) -(-1.787e-04,3.551e-03) -(3.897e-04,2.249e-03) -(8.560e-04,2.396e-03) -(6.899e-04,1.729e-03) -(1.717e-03,7.195e-04) -(1.186e-03,1.381e-03) -(1.091e-03,2.775e-03) -(4.725e-03,5.370e-03) -(1.255e-02,8.597e-03) -(1.718e-02,1.018e-02) -(1.255e-02,8.597e-03) -(4.725e-03,5.370e-03) -(1.091e-03,2.775e-03) -(1.186e-03,1.381e-03) -(1.717e-03,7.195e-04) -(1.620e-03,-2.774e-04) -(2.020e-03,6.706e-04) -(2.924e-03,1.768e-03) -(5.229e-03,1.590e-03) -(8.477e-03,-1.313e-04) -(1.013e-02,-1.255e-03) -(8.477e-03,-1.313e-04) -(5.229e-03,1.590e-03) -(2.924e-03,1.768e-03) -(2.020e-03,6.706e-04) -(1.620e-03,-2.774e-04) -(3.056e-03,3.221e-04) -(3.889e-03,-2.453e-04) -(4.193e-03,-1.643e-03) -(4.218e-03,-2.432e-03) -(4.193e-03,-1.643e-03) -(3.889e-03,-2.453e-04) -(3.056e-03,3.221e-04) -(1.650e-03,-1.130e-03) -(1.368e-03,-1.258e-03) -(1.650e-03,-1.130e-03) -(-1.978e-03,2.991e-04) -(-1.858e-03,1.375e-05) -(-1.978e-03,2.991e-04) -(-2.015e-03,2.320e-03) -(-3.011e-03,2.473e-03) -(-4.187e-03,1.659e-03) -(-4.743e-03,1.099e-03) -(-4.187e-03,1.659e-03) -(-3.011e-03,2.473e-03) -(-2.015e-03,2.320e-03) -(-1.374e-03,9.021e-04) -(-1.019e-03,1.868e-03) -(-9.322e-04,3.287e-03) -(-2.739e-03,4.729e-03) -(-6.288e-03,5.686e-03) -(-8.260e-03,5.989e-03) -(-6.288e-03,5.686e-03) -(-2.739e-03,4.729e-03) -(-9.322e-04,3.287e-03) -(-1.019e-03,1.868e-03) -(-1.374e-03,9.021e-04) -(-7.651e-04,1.698e-03) -(7.535e-05,1.819e-03) -(1.095e-03,2.774e-03) -(2.077e-04,7.149e-03) -(-3.314e-03,1.485e-02) -(-5.619e-03,1.917e-02) -(-3.314e-03,1.485e-02) -(2.077e-04,7.149e-03) -(1.095e-03,2.774e-03) -(7.535e-05,1.819e-03) -(-7.651e-04,1.698e-03) -(6.748e-04,1.735e-03) -(1.008e-03,2.336e-03) -(1.249e-03,1.910e-03) -(2.553e-03,2.475e-03) -(7.738e-03,1.066e-02) -(1.739e-02,2.974e-02) -(2.314e-02,4.214e-02) -(1.739e-02,2.974e-02) -(7.738e-03,1.066e-02) -(2.553e-03,2.475e-03) -(1.249e-03,1.910e-03) -(1.008e-03,2.336e-03) -(6.748e-04,1.735e-03) -(2.186e-03,1.330e-03) -(2.936e-03,2.454e-03) -(2.198e-03,4.314e-03) -(3.291e-03,8.477e-03) -(2.106e-02,1.927e-02) -(7.400e-02,4.119e-02) -(1.161e-01,5.718e-02) -(7.400e-02,4.119e-02) -(2.106e-02,1.927e-02) -(3.291e-03,8.477e-03) -(2.198e-03,4.314e-03) -(2.936e-03,2.454e-03) -(2.186e-03,1.330e-03) -(8.969e-04,3.939e-04) -(2.057e-03,4.842e-04) -(3.120e-03,2.429e-03) -(3.524e-03,9.323e-03) -(6.805e-03,2.345e-02) -(3.268e-02,3.929e-02) -(1.344e-01,3.106e-02) -(2.497e-01,2.423e-03) -(1.344e-01,3.106e-02) -(3.268e-02,3.929e-02) -(6.805e-03,2.345e-02) -(3.524e-03,9.323e-03) -(3.120e-03,2.429e-03) -(2.057e-03,4.842e-04) -(8.969e-04,3.939e-04) -(-3.343e-04,-5.881e-04) -(-3.640e-04,-1.418e-03) -(-2.280e-03,-1.886e-03) -(-9.272e-03,-1.090e-03) -(-2.364e-02,-1.221e-03) -(-3.938e-02,-1.746e-02) -(-2.879e-02,-9.277e-02) -(3.211e-03,-1.813e-01) -(-2.879e-02,-9.277e-02) -(-3.938e-02,-1.746e-02) -(-2.364e-02,-1.221e-03) -(-9.272e-03,-1.090e-03) -(-2.280e-03,-1.886e-03) -(-3.640e-04,-1.418e-03) -(-3.343e-04,-5.881e-04) -(-2.283e-03,-2.417e-03) -(-4.477e-03,-3.255e-03) -(-8.914e-03,-2.288e-03) -(-1.936e-02,-3.438e-03) -(-4.614e-02,-2.858e-02) -(-1.057e-01,-1.220e-01) -(-1.557e-01,-2.127e-01) -(-1.057e-01,-1.220e-01) -(-4.614e-02,-2.858e-02) -(-1.936e-02,-3.438e-03) -(-8.914e-03,-2.288e-03) -(-4.477e-03,-3.255e-03) -(-2.283e-03,-2.417e-03) -(-3.267e-03,-1.444e-03) -(-5.154e-03,-2.313e-03) -(-6.895e-03,-3.381e-03) -(-1.241e-02,-6.970e-03) -(-3.498e-02,-1.985e-02) -(-8.653e-02,-4.665e-02) -(-1.233e-01,-6.475e-02) -(-8.653e-02,-4.665e-02) -(-3.498e-02,-1.985e-02) -(-1.241e-02,-6.970e-03) -(-6.895e-03,-3.381e-03) -(-5.154e-03,-2.313e-03) -(-3.267e-03,-1.444e-03) -(-2.469e-03,2.299e-04) -(-3.875e-03,-2.393e-04) -(-5.327e-03,-2.191e-03) -(-9.176e-03,-5.170e-03) -(-2.099e-02,-6.064e-03) -(-4.146e-02,-2.053e-03) -(-5.344e-02,1.486e-03) -(-4.146e-02,-2.053e-03) -(-2.099e-02,-6.064e-03) -(-9.176e-03,-5.170e-03) -(-5.327e-03,-2.191e-03) -(-3.875e-03,-2.393e-04) -(-2.469e-03,2.299e-04) -(-1.919e-03,1.212e-03) -(-3.823e-03,3.633e-04) -(-6.889e-03,-2.485e-04) -(-1.074e-02,2.414e-03) -(-1.413e-02,8.846e-03) -(-1.549e-02,1.271e-02) -(-1.413e-02,8.846e-03) -(-1.074e-02,2.414e-03) -(-6.889e-03,-2.485e-04) -(-3.823e-03,3.633e-04) -(-1.919e-03,1.212e-03) -(-2.048e-03,2.121e-03) -(-3.865e-03,3.164e-03) -(-4.360e-03,5.162e-03) -(-3.087e-03,7.656e-03) -(-2.118e-03,8.864e-03) -(-3.087e-03,7.656e-03) -(-4.360e-03,5.162e-03) -(-3.865e-03,3.164e-03) -(-2.048e-03,2.121e-03) -(-1.095e-03,3.624e-03) -(-8.876e-04,4.449e-03) -(6.181e-05,4.550e-03) -(6.278e-04,4.451e-03) -(6.181e-05,4.550e-03) -(-8.876e-04,4.449e-03) -(-1.095e-03,3.624e-03) -(5.180e-04,2.051e-03) -(3.106e-04,-1.206e-03) -(-1.598e-03,-1.079e-03) -(-1.598e-03,-1.933e-03) -(-8.133e-04,-3.176e-03) -(-3.070e-04,-3.805e-03) -(-8.133e-04,-3.176e-03) -(-1.598e-03,-1.933e-03) -(-1.598e-03,-1.079e-03) -(-7.335e-04,-5.999e-04) -(-1.363e-03,-3.724e-04) -(-2.312e-03,-1.927e-03) -(-3.299e-03,-5.134e-03) -(-3.736e-03,-6.927e-03) -(-3.299e-03,-5.134e-03) -(-2.312e-03,-1.927e-03) -(-1.363e-03,-3.724e-04) -(-7.335e-04,-5.999e-04) -(-6.409e-04,-7.122e-04) -(1.756e-04,-3.487e-04) -(6.351e-04,3.822e-05) -(-2.034e-03,-8.633e-04) -(-8.182e-03,-3.377e-03) -(-1.184e-02,-4.934e-03) -(-8.182e-03,-3.377e-03) -(-2.034e-03,-8.633e-04) -(6.351e-04,3.822e-05) -(1.756e-04,-3.487e-04) -(-6.409e-04,-7.122e-04) -(-6.836e-04,4.963e-04) -(-5.771e-04,3.791e-04) -(8.515e-04,-5.981e-04) -(2.249e-03,-1.390e-03) -(-1.336e-03,1.417e-03) -(-1.263e-02,9.436e-03) -(-2.029e-02,1.471e-02) -(-1.263e-02,9.436e-03) -(-1.336e-03,1.417e-03) -(2.249e-03,-1.390e-03) -(8.515e-04,-5.981e-04) -(-5.771e-04,3.791e-04) -(-6.836e-04,4.963e-04) -(2.309e-05,1.334e-03) -(-2.308e-04,1.229e-03) -(-9.611e-04,-1.199e-03) -(-2.327e-03,-3.980e-03) -(-4.028e-03,3.758e-03) -(-5.467e-03,3.475e-02) -(-6.141e-03,5.967e-02) -(-5.467e-03,3.475e-02) -(-4.028e-03,3.758e-03) -(-2.327e-03,-3.980e-03) -(-9.611e-04,-1.199e-03) -(-2.308e-04,1.229e-03) -(2.309e-05,1.334e-03) -(5.557e-04,5.474e-04) -(-5.280e-04,3.846e-04) -(-5.651e-03,-1.225e-03) -(-1.499e-02,-3.722e-03) -(-1.761e-02,-4.700e-04) -(1.489e-02,2.406e-02) -(5.584e-02,5.079e-02) -(1.489e-02,2.406e-02) -(-1.761e-02,-4.701e-04) -(-1.499e-02,-3.722e-03) -(-5.651e-03,-1.225e-03) -(-5.280e-04,3.846e-04) -(5.557e-04,5.474e-04) -(1.557e-03,5.724e-04) -(2.062e-03,7.528e-05) -(1.312e-03,-2.527e-03) -(1.647e-03,-6.431e-03) -(1.416e-02,-4.428e-03) -(5.340e-02,1.422e-02) -(8.525e-02,3.123e-02) -(5.340e-02,1.422e-02) -(1.416e-02,-4.428e-03) -(1.647e-03,-6.431e-03) -(1.312e-03,-2.527e-03) -(2.062e-03,7.528e-05) -(1.557e-03,5.724e-04) -(2.508e-03,-1.392e-03) -(3.685e-03,-2.288e-03) -(4.100e-03,-3.232e-03) -(7.335e-03,-5.636e-03) -(2.635e-02,-1.441e-02) -(7.303e-02,-3.444e-02) -(1.068e-01,-4.898e-02) -(7.303e-02,-3.444e-02) -(2.635e-02,-1.441e-02) -(7.335e-03,-5.636e-03) -(4.100e-03,-3.232e-03) -(3.685e-03,-2.288e-03) -(2.508e-03,-1.392e-03) -(1.770e-03,-2.491e-03) -(3.231e-03,-3.619e-03) -(5.914e-03,-3.980e-03) -(1.163e-02,-6.178e-03) -(2.324e-02,-1.840e-02) -(3.963e-02,-4.488e-02) -(4.853e-02,-6.208e-02) -(3.963e-02,-4.488e-02) -(2.324e-02,-1.840e-02) -(1.163e-02,-6.178e-03) -(5.914e-03,-3.980e-03) -(3.231e-03,-3.619e-03) -(1.770e-03,-2.491e-03) -(4.393e-04,-2.012e-03) -(1.525e-03,-3.211e-03) -(4.542e-03,-4.601e-03) -(8.963e-03,-7.737e-03) -(1.166e-02,-1.567e-02) -(1.002e-02,-2.783e-02) -(7.953e-03,-3.446e-02) -(1.002e-02,-2.783e-02) -(1.166e-02,-1.567e-02) -(8.963e-03,-7.737e-03) -(4.542e-03,-4.601e-03) -(1.525e-03,-3.211e-03) -(4.393e-04,-2.012e-03) -(1.741e-05,-1.956e-03) -(1.376e-03,-4.078e-03) -(2.805e-03,-7.167e-03) -(1.972e-03,-1.023e-02) -(-1.604e-03,-1.209e-02) -(-3.873e-03,-1.260e-02) -(-1.604e-03,-1.209e-02) -(1.972e-03,-1.023e-02) -(2.805e-03,-7.167e-03) -(1.376e-03,-4.078e-03) -(1.741e-05,-1.956e-03) -(-1.043e-03,-2.535e-03) -(-1.639e-03,-4.445e-03) -(-2.631e-03,-5.128e-03) -(-3.754e-03,-4.191e-03) -(-4.273e-03,-3.420e-03) -(-3.754e-03,-4.191e-03) -(-2.631e-03,-5.128e-03) -(-1.639e-03,-4.445e-03) -(-1.043e-03,-2.535e-03) -(-2.831e-03,-1.613e-03) -(-3.304e-03,-1.717e-03) -(-3.045e-03,-1.255e-03) -(-2.787e-03,-9.408e-04) -(-3.045e-03,-1.255e-03) -(-3.304e-03,-1.717e-03) -(-2.831e-03,-1.613e-03) -(4.459e-04,-1.513e-03) -(1.127e-03,-1.590e-03) -(2.289e-03,-1.102e-03) -(2.896e-03,-7.733e-04) -(2.289e-03,-1.102e-03) -(1.127e-03,-1.590e-03) -(4.459e-04,-1.513e-03) -(1.181e-04,-6.479e-04) -(-2.488e-04,-9.661e-04) -(7.834e-04,-1.845e-03) -(3.111e-03,-3.072e-03) -(4.422e-03,-3.688e-03) -(3.111e-03,-3.072e-03) -(7.834e-04,-1.845e-03) -(-2.488e-04,-9.661e-04) -(1.181e-04,-6.479e-04) -(1.262e-04,-5.214e-04) -(-1.219e-04,4.191e-04) -(-4.364e-04,1.149e-03) -(-3.200e-04,-6.884e-04) -(3.734e-04,-5.302e-03) -(8.299e-04,-8.041e-03) -(3.734e-04,-5.302e-03) -(-3.200e-04,-6.884e-04) -(-4.364e-04,1.149e-03) -(-1.219e-04,4.191e-04) -(1.262e-04,-5.214e-04) -(-9.012e-04,-1.984e-04) -(-9.199e-04,1.229e-04) -(-2.789e-05,1.500e-03) -(6.295e-04,3.083e-03) -(-2.214e-03,1.988e-03) -(-9.551e-03,-3.090e-03) -(-1.414e-02,-6.548e-03) -(-9.551e-03,-3.090e-03) -(-2.214e-03,1.988e-03) -(6.295e-04,3.083e-03) -(-2.789e-05,1.500e-03) -(-9.199e-04,1.229e-04) -(-9.012e-04,-1.984e-04) -(-1.423e-03,9.097e-04) -(-1.483e-03,1.202e-03) -(1.353e-04,1.134e-03) -(1.712e-03,1.448e-03) -(-3.759e-03,4.633e-03) -(-2.123e-02,1.207e-02) -(-3.353e-02,1.697e-02) -(-2.123e-02,1.207e-02) -(-3.759e-03,4.633e-03) -(1.712e-03,1.448e-03) -(1.353e-04,1.134e-03) -(-1.483e-03,1.202e-03) -(-1.423e-03,9.097e-04) -(-3.795e-04,1.554e-03) -(-3.524e-04,1.523e-03) -(1.886e-04,-8.238e-04) -(9.791e-04,-3.663e-03) -(1.792e-04,3.479e-03) -(-4.426e-03,3.304e-02) -(-8.219e-03,5.694e-02) -(-4.426e-03,3.304e-02) -(1.792e-04,3.479e-03) -(9.791e-04,-3.663e-03) -(1.886e-04,-8.238e-04) -(-3.524e-04,1.523e-03) -(-3.795e-04,1.554e-03) -(-5.199e-04,8.371e-04) -(-4.642e-04,7.626e-04) -(3.028e-04,-7.818e-04) -(8.722e-04,-2.199e-03) -(-1.802e-03,2.540e-03) -(-9.301e-03,1.713e-02) -(-1.427e-02,2.714e-02) -(-9.301e-03,1.713e-02) -(-1.802e-03,2.540e-03) -(8.722e-04,-2.199e-03) -(3.028e-04,-7.818e-04) -(-4.642e-04,7.626e-04) -(-5.199e-04,8.371e-04) -(8.856e-04,1.461e-03) -(1.068e-03,2.025e-03) -(4.294e-04,1.929e-03) -(-1.887e-04,3.134e-03) -(2.451e-03,1.108e-02) -(1.025e-02,2.746e-02) -(1.555e-02,3.755e-02) -(1.025e-02,2.746e-02) -(2.451e-03,1.108e-02) -(-1.887e-04,3.134e-03) -(4.294e-04,1.929e-03) -(1.068e-03,2.025e-03) -(8.856e-04,1.461e-03) -(1.575e-03,1.039e-03) -(2.018e-03,2.101e-03) -(1.502e-03,4.235e-03) -(1.651e-03,8.005e-03) -(6.900e-03,1.342e-02) -(1.832e-02,1.884e-02) -(2.525e-02,2.120e-02) -(1.832e-02,1.884e-02) -(6.900e-03,1.342e-02) -(1.651e-03,8.005e-03) -(1.502e-03,4.235e-03) -(2.018e-03,2.101e-03) -(1.575e-03,1.039e-03) -(1.872e-03,1.313e-03) -(2.711e-03,3.872e-03) -(4.438e-03,7.257e-03) -(8.253e-03,8.837e-03) -(1.350e-02,7.208e-03) -(1.619e-02,5.632e-03) -(1.350e-02,7.208e-03) -(8.253e-03,8.837e-03) -(4.438e-03,7.257e-03) -(2.711e-03,3.872e-03) -(1.872e-03,1.313e-03) -(1.178e-03,4.387e-04) -(2.813e-03,1.650e-03) -(4.965e-03,2.938e-03) -(6.501e-03,2.790e-03) -(6.753e-03,9.624e-04) -(6.558e-03,-2.276e-04) -(6.753e-03,9.624e-04) -(6.501e-03,2.790e-03) -(4.965e-03,2.938e-03) -(2.813e-03,1.650e-03) -(1.178e-03,4.387e-04) -(1.852e-03,-3.251e-04) -(3.241e-03,-6.294e-04) -(3.618e-03,-9.315e-04) -(2.784e-03,-1.122e-03) -(2.164e-03,-1.177e-03) -(2.784e-03,-1.122e-03) -(3.618e-03,-9.315e-04) -(3.241e-03,-6.294e-04) -(1.852e-03,-3.251e-04) -(1.325e-03,-1.937e-03) -(1.142e-03,-1.465e-03) -(9.959e-04,-1.136e-03) -(1.142e-03,-1.465e-03) -(1.325e-03,-1.937e-03) -(1.223e-03,1.069e-03) -(9.976e-04,2.107e-03) -(8.320e-04,2.648e-03) -(9.976e-04,2.107e-03) -(1.223e-03,1.069e-03) -(6.378e-04,3.987e-04) -(7.744e-04,2.385e-04) -(1.562e-03,1.032e-03) -(2.809e-03,2.634e-03) -(3.454e-03,3.511e-03) -(2.809e-03,2.634e-03) -(1.562e-03,1.032e-03) -(7.744e-04,2.385e-04) -(6.378e-04,3.987e-04) -(7.530e-04,2.217e-04) -(1.005e-04,3.535e-04) -(-3.381e-04,4.681e-04) -(1.110e-03,4.829e-04) -(4.381e-03,4.005e-04) -(6.247e-03,3.446e-04) -(4.381e-03,4.005e-04) -(1.110e-03,4.829e-04) -(-3.381e-04,4.681e-04) -(1.005e-04,3.535e-04) -(7.530e-04,2.217e-04) -(2.193e-04,-7.283e-04) -(-3.617e-04,1.955e-04) -(-9.252e-04,9.361e-04) -(-1.629e-04,-1.010e-03) -(2.193e-03,-5.990e-03) -(3.655e-03,-8.985e-03) -(2.193e-03,-5.990e-03) -(-1.629e-04,-1.010e-03) -(-9.252e-04,9.361e-04) -(-3.617e-04,1.955e-04) -(2.193e-04,-7.283e-04) -(-7.115e-04,-1.226e-03) -(-7.705e-04,-1.365e-03) -(-1.812e-04,-5.039e-04) -(2.496e-04,7.038e-05) -(-1.823e-03,-3.311e-03) -(-7.126e-03,-1.176e-02) -(-1.045e-02,-1.702e-02) -(-7.126e-03,-1.176e-02) -(-1.823e-03,-3.311e-03) -(2.496e-04,7.038e-05) -(-1.812e-04,-5.039e-04) -(-7.705e-04,-1.365e-03) -(-7.115e-04,-1.226e-03) -(-1.263e-03,-4.845e-04) -(-1.262e-03,-7.965e-04) -(2.835e-04,-1.402e-03) -(1.685e-03,-2.373e-03) -(-2.955e-03,-3.472e-03) -(-1.671e-02,-4.184e-03) -(-2.590e-02,-4.347e-03) -(-1.671e-02,-4.184e-03) -(-2.955e-03,-3.472e-03) -(1.685e-03,-2.373e-03) -(2.835e-04,-1.402e-03) -(-1.262e-03,-7.965e-04) -(-1.263e-03,-4.845e-04) -(-5.969e-04,9.781e-05) -(5.403e-04,3.968e-04) -(1.486e-03,5.176e-04) -(-1.012e-03,-3.237e-04) -(-7.685e-03,-2.178e-03) -(-1.179e-02,-3.266e-03) -(-7.685e-03,-2.178e-03) -(-1.012e-03,-3.237e-04) -(1.486e-03,5.176e-04) -(5.403e-04,3.968e-04) -(-5.969e-04,9.781e-05) -(-1.101e-03,1.113e-03) -(-1.032e-03,4.920e-04) -(-1.604e-03,-6.971e-05) -(-4.917e-03,1.634e-03) -(-1.086e-02,6.079e-03) -(-1.420e-02,8.797e-03) -(-1.086e-02,6.079e-03) -(-4.917e-03,1.634e-03) -(-1.604e-03,-6.971e-05) -(-1.032e-03,4.920e-04) -(-1.101e-03,1.113e-03) -(-1.067e-03,1.622e-03) -(-2.530e-03,1.308e-03) -(-4.696e-03,1.412e-03) -(-6.752e-03,4.193e-03) -(-7.848e-03,9.606e-03) -(-8.080e-03,1.266e-02) -(-7.848e-03,9.606e-03) -(-6.752e-03,4.193e-03) -(-4.696e-03,1.412e-03) -(-2.530e-03,1.308e-03) -(-1.067e-03,1.622e-03) -(-6.647e-04,1.386e-03) -(-2.376e-03,2.133e-03) -(-4.400e-03,3.353e-03) -(-4.919e-03,5.295e-03) -(-3.419e-03,7.460e-03) -(-2.288e-03,8.460e-03) -(-3.419e-03,7.460e-03) -(-4.919e-03,5.295e-03) -(-4.400e-03,3.353e-03) -(-2.376e-03,2.133e-03) -(-6.647e-04,1.386e-03) -(-9.577e-04,2.077e-03) -(-1.697e-03,3.572e-03) -(-1.611e-03,4.315e-03) -(-6.597e-04,3.999e-03) -(-6.064e-05,3.632e-03) -(-6.597e-04,3.999e-03) -(-1.611e-03,4.315e-03) -(-1.697e-03,3.572e-03) -(-9.577e-04,2.077e-03) -(6.191e-04,2.183e-03) -(6.896e-04,2.365e-03) -(5.198e-04,1.754e-03) -(3.959e-04,1.333e-03) -(5.198e-04,1.754e-03) -(6.896e-04,2.365e-03) -(6.191e-04,2.183e-03) -(-5.889e-04,-4.993e-06) -(-1.146e-03,4.749e-04) -(-2.122e-03,1.421e-03) -(-2.640e-03,1.931e-03) -(-2.122e-03,1.421e-03) -(-1.146e-03,4.749e-04) -(-5.889e-04,-4.993e-06) -(-9.337e-04,-1.352e-04) -(-1.374e-03,-5.444e-04) -(-1.459e-03,2.601e-04) -(-1.160e-03,2.160e-03) -(-9.488e-04,3.231e-03) -(-1.160e-03,2.160e-03) -(-1.459e-03,2.601e-04) -(-1.374e-03,-5.444e-04) -(-9.337e-04,-1.352e-04) -(-5.225e-06,8.851e-05) -(-1.047e-03,-1.325e-04) -(-2.001e-03,-3.267e-04) -(-1.164e-03,-7.868e-05) -(1.547e-03,6.262e-04) -(3.175e-03,1.043e-03) -(1.547e-03,6.262e-04) -(-1.164e-03,-7.868e-05) -(-2.001e-03,-3.267e-04) -(-1.047e-03,-1.325e-04) -(-5.225e-06,8.851e-05) -(3.398e-04,-4.618e-04) -(-4.231e-04,2.477e-04) -(-1.072e-03,8.407e-04) -(7.834e-05,-4.194e-04) -(3.209e-03,-3.719e-03) -(5.090e-03,-5.693e-03) -(3.209e-03,-3.719e-03) -(7.834e-05,-4.194e-04) -(-1.072e-03,8.407e-04) -(-4.231e-04,2.477e-04) -(3.398e-04,-4.618e-04) -(9.286e-05,-5.888e-04) -(5.773e-04,5.265e-04) -(1.143e-03,1.455e-03) -(9.214e-04,-7.250e-04) -(-3.977e-04,-6.563e-03) -(-1.282e-03,-1.013e-02) -(-3.977e-04,-6.563e-03) -(9.214e-04,-7.250e-04) -(1.143e-03,1.455e-03) -(5.773e-04,5.265e-04) -(9.286e-05,-5.888e-04) -(8.726e-05,-8.962e-04) -(2.760e-04,-3.717e-04) -(6.367e-04,-1.158e-04) -(1.115e-03,-1.784e-03) -(1.543e-03,-5.259e-03) -(1.717e-03,-7.213e-03) -(1.543e-03,-5.259e-03) -(1.115e-03,-1.784e-03) -(6.367e-04,-1.158e-04) -(2.760e-04,-3.717e-04) -(8.726e-05,-8.962e-04) -(-1.725e-04,-1.347e-03) -(3.732e-04,-2.029e-03) -(-5.309e-04,-3.793e-03) -(-2.928e-03,-6.270e-03) -(-4.332e-03,-7.523e-03) -(-2.928e-03,-6.270e-03) -(-5.309e-04,-3.793e-03) -(3.732e-04,-2.029e-03) -(-1.725e-04,-1.347e-03) -(-1.116e-03,-2.131e-03) -(-1.231e-03,-3.657e-03) -(-2.676e-03,-4.670e-03) -(-5.220e-03,-4.760e-03) -(-6.583e-03,-4.590e-03) -(-5.220e-03,-4.760e-03) -(-2.676e-03,-4.670e-03) -(-1.231e-03,-3.657e-03) -(-1.116e-03,-2.131e-03) -(-1.868e-03,-1.817e-03) -(-2.788e-03,-3.138e-03) -(-3.806e-03,-3.436e-03) -(-4.626e-03,-2.537e-03) -(-4.940e-03,-1.889e-03) -(-4.626e-03,-2.537e-03) -(-3.806e-03,-3.436e-03) -(-2.788e-03,-3.138e-03) -(-1.868e-03,-1.817e-03) -(-2.890e-03,-1.165e-03) -(-3.311e-03,-1.221e-03) -(-2.954e-03,-8.721e-04) -(-2.646e-03,-6.421e-04) -(-2.954e-03,-8.721e-04) -(-3.311e-03,-1.221e-03) -(-2.890e-03,-1.165e-03) -(-1.384e-03,-6.627e-05) -(-8.054e-04,-1.170e-03) -(9.081e-04,-1.020e-03) -(5.973e-04,-9.556e-04) -(-3.410e-04,-5.088e-04) -(-8.801e-04,-2.363e-04) -(-3.410e-04,-5.088e-04) -(5.973e-04,-9.556e-04) -(9.081e-04,-1.020e-03) -(5.688e-04,-9.372e-04) -(7.840e-04,-1.624e-03) -(9.979e-04,-1.174e-03) -(1.152e-03,3.496e-04) -(1.209e-03,1.246e-03) -(1.152e-03,3.496e-04) -(9.979e-04,-1.174e-03) -(7.840e-04,-1.624e-03) -(5.688e-04,-9.372e-04) -(4.143e-04,-6.910e-04) -(2.346e-04,-1.145e-03) -(1.345e-03,-8.534e-04) -(3.601e-03,1.843e-04) -(4.847e-03,8.068e-04) -(3.601e-03,1.843e-04) -(1.345e-03,-8.534e-04) -(2.345e-04,-1.145e-03) -(4.143e-04,-6.910e-04) -(3.175e-04,-2.133e-04) -(1.499e-04,-1.467e-05) -(1.563e-03,-6.717e-04) -(4.410e-03,-2.166e-03) -(5.993e-03,-3.016e-03) -(4.410e-03,-2.166e-03) -(1.563e-03,-6.717e-04) -(1.499e-04,-1.467e-05) -(3.175e-04,-2.133e-04) -(1.187e-04,1.572e-03) -(9.674e-04,1.981e-03) -(2.653e-03,2.082e-03) -(3.572e-03,2.064e-03) -(2.653e-03,2.082e-03) -(9.674e-04,1.981e-03) -(1.187e-04,1.572e-03) -(1.602e-03,1.185e-03) -(2.434e-03,9.156e-04) -(3.382e-03,-2.272e-04) -(3.827e-03,-9.101e-04) -(3.382e-03,-2.272e-04) -(2.434e-03,9.156e-04) -(1.602e-03,1.185e-03) -(2.730e-03,-2.494e-04) -(3.228e-03,-7.802e-04) -(3.047e-03,-1.801e-03) -(2.832e-03,-2.348e-03) -(3.047e-03,-1.801e-03) -(3.228e-03,-7.802e-04) -(2.730e-03,-2.494e-04) -(2.658e-03,-1.994e-03) -(2.209e-03,-2.127e-03) -(1.875e-03,-2.135e-03) -(2.209e-03,-2.127e-03) -(2.658e-03,-1.994e-03) -(2.209e-04,8.581e-04) -(-7.038e-04,1.198e-03) -(-1.217e-03,1.364e-03) -(-7.038e-04,1.198e-03) -(2.209e-04,8.581e-04) -(1.967e-04,6.328e-04) -(1.722e-05,1.426e-03) -(-3.685e-04,2.843e-03) -(-5.804e-04,3.589e-03) -(-3.685e-04,2.843e-03) -(1.722e-05,1.426e-03) -(1.967e-04,6.328e-04) -(-3.261e-04,1.067e-03) -(5.330e-05,1.986e-03) -(1.021e-03,3.429e-03) -(1.568e-03,4.179e-03) -(1.021e-03,3.429e-03) -(5.330e-05,1.986e-03) -(-3.261e-04,1.067e-03) -(-1.439e-03,7.008e-04) -(-1.352e-03,1.109e-03) -(-1.439e-03,7.008e-04) -(-2.032e-04,1.234e-03) -(-2.175e-03,3.529e-04) -(1.530e-03,-4.688e-04) -(1.745e-03,-1.112e-04) -(1.530e-03,-4.688e-04) -(1.831e-03,-1.225e-03) -(9.901e-04,7.636e-04) -(9.854e-04,1.230e-03) -(6.441e-04,2.109e-03) -(-5.198e-04,3.332e-03) -(-1.204e-03,3.945e-03) -(-5.198e-04,3.332e-03) -(6.441e-04,2.109e-03) -(9.854e-04,1.230e-03) -(9.661e-04,5.577e-04) -(1.316e-03,1.489e-03) -(1.592e-03,3.204e-03) -(1.704e-03,4.126e-03) -(1.592e-03,3.204e-03) -(1.316e-03,1.489e-03) -(9.661e-04,5.577e-04) -(2.878e-04,5.969e-04) -(9.603e-04,1.055e-03) -(2.208e-03,1.827e-03) -(2.873e-03,2.229e-03) -(2.208e-03,1.827e-03) -(9.603e-04,1.055e-03) -(2.878e-04,5.969e-04) -(4.237e-04,7.782e-04) -(1.332e-03,3.962e-04) -(1.821e-03,1.675e-04) -(1.332e-03,3.962e-04) -(4.237e-04,7.782e-04) -(-3.304e-03,3.548e-04) -(-3.066e-03,-4.805e-05) -(-2.828e-03,-2.828e-04) -(-3.066e-03,-4.805e-05) -(-3.304e-03,3.548e-04) -(-2.167e-03,1.680e-03) -(-2.892e-03,1.631e-03) -(-3.457e-03,7.615e-04) -(-3.673e-03,2.147e-04) -(-3.457e-03,7.615e-04) -(-2.892e-03,1.631e-03) -(-2.167e-03,1.680e-03) -(-3.629e-04,1.960e-03) -(-1.155e-03,2.329e-03) -(-2.628e-03,2.141e-03) -(-3.419e-03,1.945e-03) -(-2.628e-03,2.141e-03) -(-1.155e-03,2.329e-03) -(-3.629e-04,1.960e-03) -(-6.751e-04,-5.959e-04) -(-4.554e-04,-8.357e-05) -(-5.446e-04,3.496e-04) -(-2.033e-03,-5.439e-04) -(-4.715e-03,-2.794e-03) -(-6.175e-03,-4.103e-03) -(-4.715e-03,-2.794e-03) -(-2.033e-03,-5.439e-04) -(-5.446e-04,3.496e-04) -(-4.554e-04,-8.357e-05) -(-6.751e-04,-5.959e-04) 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-(1.588e-03,-3.151e-03) -(1.318e-03,-2.823e-03) -(1.264e-04,-2.603e-03) -(-1.012e-04,-4.196e-03) -(4.394e-04,-5.108e-03) -(1.652e-03,-5.010e-03) -(2.324e-03,-4.751e-03) -(1.652e-03,-5.010e-03) -(4.394e-04,-5.108e-03) -(-1.012e-04,-4.196e-03) -(1.264e-04,-2.603e-03) -(-6.379e-04,-2.319e-03) -(-1.594e-03,-3.514e-03) -(-1.228e-03,-5.240e-03) -(5.709e-04,-7.041e-03) -(1.683e-03,-7.847e-03) -(5.709e-04,-7.041e-03) -(-1.228e-03,-5.240e-03) -(-1.594e-03,-3.514e-03) -(-6.379e-04,-2.319e-03) -(-7.926e-04,-1.103e-03) -(-1.657e-03,-1.229e-03) -(-2.199e-03,-3.136e-03) -(-2.135e-03,-6.582e-03) -(-1.964e-03,-8.456e-03) -(-2.135e-03,-6.582e-03) -(-2.199e-03,-3.136e-03) -(-1.657e-03,-1.229e-03) -(-7.926e-04,-1.103e-03) -(5.032e-04,-3.356e-04) -(-1.244e-04,6.587e-04) -(-7.336e-04,1.392e-03) -(5.194e-04,-9.270e-04) -(4.134e-03,-6.834e-03) -(6.397e-03,-1.043e-02) -(4.134e-03,-6.834e-03) -(5.194e-04,-9.270e-04) -(-7.336e-04,1.392e-03) -(-1.244e-04,6.587e-04) -(5.032e-04,-3.356e-04) -(-4.695e-04,-3.672e-04) -(-6.300e-05,7.788e-04) -(1.566e-04,1.844e-03) -(-1.168e-03,9.833e-05) -(-4.186e-03,-5.070e-03) -(-5.972e-03,-8.282e-03) -(-4.186e-03,-5.070e-03) -(-1.168e-03,9.833e-05) -(1.566e-04,1.844e-03) -(-6.300e-05,7.788e-04) -(-4.695e-04,-3.672e-04) -(-5.634e-04,-1.059e-04) -(4.784e-04,-1.075e-04) -(1.357e-03,-1.163e-04) -(-3.433e-04,-2.532e-04) -(-4.884e-03,-5.309e-04) -(-7.605e-03,-6.911e-04) -(-4.884e-03,-5.309e-04) -(-3.433e-04,-2.532e-04) -(1.357e-03,-1.163e-04) -(4.784e-04,-1.075e-04) -(-5.634e-04,-1.059e-04) -(6.420e-05,6.116e-05) -(6.753e-04,-8.111e-04) -(1.240e-03,-1.604e-03) -(7.976e-04,-8.516e-04) -(-7.041e-04,1.513e-03) -(-1.610e-03,2.929e-03) -(-7.041e-04,1.513e-03) -(7.976e-04,-8.516e-04) -(1.240e-03,-1.604e-03) -(6.753e-04,-8.111e-04) -(6.420e-05,6.116e-05) -(5.905e-04,-7.358e-04) -(6.331e-04,-1.335e-03) -(1.244e-03,-8.050e-04) -(2.321e-03,7.881e-04) -(2.898e-03,1.715e-03) -(2.321e-03,7.881e-04) -(1.244e-03,-8.050e-04) -(6.331e-04,-1.335e-03) -(5.905e-04,-7.358e-04) -(4.272e-04,-4.053e-04) -(1.162e-03,-4.341e-04) -(2.521e-03,-4.082e-04) -(3.247e-03,-3.888e-04) -(2.521e-03,-4.082e-04) -(1.162e-03,-4.341e-04) -(4.272e-04,-4.053e-04) -(1.036e-03,2.018e-03) -(1.109e-03,2.200e-03) -(8.166e-04,1.637e-03) -(6.197e-04,1.245e-03) -(8.166e-04,1.637e-03) -(1.109e-03,2.200e-03) -(1.036e-03,2.018e-03) -(2.117e-03,8.652e-04) -(3.677e-03,1.455e-03) -(4.121e-03,2.056e-03) -(3.210e-03,2.475e-03) -(2.521e-03,2.614e-03) -(3.210e-03,2.475e-03) -(4.121e-03,2.056e-03) -(3.677e-03,1.455e-03) -(2.117e-03,8.652e-04) -(1.431e-03,5.600e-04) -(3.192e-03,-6.151e-05) -(5.505e-03,-5.494e-04) -(7.208e-03,5.170e-04) -(7.589e-03,3.123e-03) -(7.443e-03,4.626e-03) -(7.589e-03,3.123e-03) -(7.208e-03,5.170e-04) -(5.505e-03,-5.494e-04) -(3.192e-03,-6.151e-05) -(1.431e-03,5.600e-04) -(1.887e-03,4.585e-04) -(2.743e-03,-7.692e-04) -(4.397e-03,-2.170e-03) -(7.798e-03,-1.539e-03) -(1.229e-02,1.672e-03) -(1.455e-02,3.750e-03) -(1.229e-02,1.672e-03) -(7.798e-03,-1.539e-03) -(4.397e-03,-2.170e-03) -(2.743e-03,-7.692e-04) -(1.887e-03,4.585e-04) -(1.565e-03,6.313e-05) -(1.090e-03,-3.439e-04) -(1.125e-03,-1.145e-03) -(4.710e-03,-2.159e-03) -(1.209e-02,-2.964e-03) -(1.638e-02,-3.249e-03) -(1.209e-02,-2.964e-03) -(4.710e-03,-2.159e-03) -(1.125e-03,-1.145e-03) -(1.090e-03,-3.439e-04) -(1.565e-03,6.313e-05) -(9.511e-04,2.575e-04) -(8.596e-04,2.411e-04) -(-7.547e-04,-3.652e-04) -(-2.138e-03,-1.013e-03) -(3.050e-03,6.287e-04) -(1.849e-02,6.185e-03) -(2.895e-02,1.011e-02) -(1.849e-02,6.185e-03) -(3.050e-03,6.287e-04) -(-2.138e-03,-1.013e-03) -(-7.547e-04,-3.652e-04) -(8.596e-04,2.411e-04) -(9.511e-04,2.575e-04) -(5.931e-04,-1.216e-03) -(3.793e-04,-1.443e-03) -(-1.163e-03,-8.315e-04) -(-2.851e-03,-5.862e-04) -(-2.079e-04,-4.555e-03) -(9.366e-03,-1.446e-02) -(1.597e-02,-2.084e-02) -(9.366e-03,-1.446e-02) -(-2.079e-04,-4.555e-03) -(-2.851e-03,-5.862e-04) -(-1.163e-03,-8.315e-04) -(3.793e-04,-1.443e-03) -(5.931e-04,-1.216e-03) -(-3.161e-04,-1.382e-03) -(-3.676e-04,-1.524e-03) -(-2.112e-04,-4.921e-04) -(-1.345e-04,2.217e-04) -(-9.255e-04,-3.665e-03) -(-2.808e-03,-1.346e-02) -(-3.969e-03,-1.957e-02) -(-2.808e-03,-1.346e-02) -(-9.255e-04,-3.665e-03) -(-1.345e-04,2.217e-04) -(-2.112e-04,-4.921e-04) -(-3.676e-04,-1.524e-03) -(-3.161e-04,-1.382e-03) -(-6.571e-04,-3.829e-04) -(3.978e-04,-1.037e-04) -(1.315e-03,5.349e-05) -(-5.699e-04,-8.497e-04) -(-5.690e-03,-2.885e-03) -(-8.801e-03,-4.077e-03) -(-5.690e-03,-2.885e-03) -(-5.699e-04,-8.497e-04) -(1.315e-03,5.349e-05) -(3.978e-04,-1.037e-04) -(-6.571e-04,-3.829e-04) -(-3.995e-04,6.757e-04) -(1.676e-04,3.270e-04) -(5.665e-04,1.117e-04) -(-4.822e-04,1.110e-03) -(-2.931e-03,3.281e-03) -(-4.333e-03,4.513e-03) -(-2.931e-03,3.281e-03) -(-4.822e-04,1.110e-03) -(5.665e-04,1.117e-04) -(1.676e-04,3.270e-04) -(-3.995e-04,6.757e-04) -(-1.945e-04,7.266e-04) -(-4.036e-04,7.026e-04) -(-4.384e-04,1.820e-03) -(-2.575e-04,3.842e-03) -(-1.310e-04,4.923e-03) -(-2.575e-04,3.842e-03) -(-4.384e-04,1.820e-03) -(-4.036e-04,7.026e-04) -(-1.945e-04,7.266e-04) -(-1.655e-04,1.616e-03) -(7.078e-04,2.221e-03) -(1.198e-03,2.504e-03) -(7.078e-04,2.221e-03) -(-1.655e-04,1.616e-03) -(-2.290e-03,-5.125e-04) -(-1.835e-03,-2.927e-04) -(-1.503e-03,-1.518e-04) -(-1.835e-03,-2.927e-04) -(-2.290e-03,-5.125e-04) -(-1.576e-03,1.026e-03) -(-2.799e-03,1.750e-03) -(-3.281e-03,1.786e-03) -(-2.801e-03,1.079e-03) -(-2.385e-03,6.155e-04) -(-2.801e-03,1.079e-03) -(-3.281e-03,1.786e-03) -(-2.799e-03,1.750e-03) -(-1.576e-03,1.026e-03) -(-5.621e-04,1.124e-03) -(-9.318e-04,3.125e-03) -(-1.627e-03,5.536e-03) -(-2.851e-03,6.475e-03) -(-4.282e-03,5.310e-03) -(-4.951e-03,4.307e-03) -(-4.282e-03,5.310e-03) -(-2.851e-03,6.475e-03) -(-1.627e-03,5.536e-03) -(-9.318e-04,3.126e-03) -(-5.621e-04,1.124e-03) -(-4.735e-04,2.237e-03) -(6.588e-04,4.681e-03) -(1.704e-03,8.334e-03) -(-7.365e-06,1.209e-02) -(-4.959e-03,1.448e-02) -(-7.999e-03,1.516e-02) -(-4.959e-03,1.448e-02) -(-7.364e-06,1.209e-02) -(1.704e-03,8.334e-03) -(6.588e-04,4.681e-03) -(-4.735e-04,2.237e-03) -(-4.427e-04,1.834e-03) -(-4.211e-05,2.913e-03) -(1.791e-03,4.121e-03) -(4.253e-03,6.980e-03) -(4.106e-03,1.452e-02) -(-5.440e-04,2.627e-02) -(-4.003e-03,3.272e-02) -(-5.440e-04,2.627e-02) -(4.106e-03,1.452e-02) -(4.253e-03,6.980e-03) -(1.791e-03,4.121e-03) -(-4.211e-05,2.913e-03) -(-4.427e-04,1.834e-03) -(3.492e-04,1.673e-03) -(6.007e-04,2.209e-03) -(1.002e-03,1.703e-03) -(2.276e-03,2.163e-03) -(5.763e-03,9.772e-03) -(1.123e-02,2.707e-02) -(1.424e-02,3.806e-02) -(1.123e-02,2.707e-02) -(5.763e-03,9.772e-03) -(2.276e-03,2.163e-03) -(1.002e-03,1.703e-03) -(6.007e-04,2.209e-03) -(3.492e-04,1.673e-03) -(-7.482e-04,1.481e-03) -(-1.457e-03,1.462e-03) -(-2.683e-03,-9.526e-04) -(-5.591e-03,-3.579e-03) -(-1.338e-02,6.421e-03) -(-2.935e-02,4.683e-02) -(-4.104e-02,8.098e-02) -(-2.935e-02,4.683e-02) -(-1.338e-02,6.421e-03) -(-5.591e-03,-3.579e-03) -(-2.683e-03,-9.526e-04) -(-1.457e-03,1.462e-03) -(-7.482e-04,1.481e-03) -(1.337e-03,8.775e-04) -(1.297e-03,8.737e-04) -(-6.998e-04,-4.738e-04) -(-3.214e-03,-2.011e-03) -(2.242e-03,2.666e-03) -(2.577e-02,2.114e-02) -(4.485e-02,3.603e-02) -(2.577e-02,2.114e-02) -(2.242e-03,2.666e-03) -(-3.214e-03,-2.011e-03) -(-6.998e-04,-4.738e-04) -(1.297e-03,8.737e-04) -(1.337e-03,8.775e-04) -(1.661e-03,-3.051e-04) -(1.904e-03,-1.330e-04) -(6.749e-04,9.219e-04) -(-2.643e-04,2.227e-03) -(5.909e-03,8.238e-04) -(2.376e-02,-5.655e-03) -(3.609e-02,-1.046e-02) -(2.376e-02,-5.655e-03) -(5.909e-03,8.238e-04) -(-2.643e-04,2.227e-03) -(6.749e-04,9.219e-04) -(1.904e-03,-1.330e-04) -(1.661e-03,-3.051e-04) -(5.237e-04,-7.598e-04) -(7.565e-04,-5.376e-04) -(1.044e-03,1.078e-03) -(1.643e-03,2.684e-03) -(2.975e-03,-5.631e-05) -(4.876e-03,-8.775e-03) -(5.873e-03,-1.443e-02) -(4.876e-03,-8.775e-03) -(2.975e-03,-5.631e-05) -(1.643e-03,2.684e-03) -(1.044e-03,1.078e-03) -(7.565e-04,-5.376e-04) -(5.237e-04,-7.598e-04) -(-4.479e-04,-2.952e-04) -(3.750e-04,2.233e-04) -(1.103e-03,5.425e-04) 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-(-1.013e-03,-4.498e-03) -(5.509e-03,1.068e-06) -(2.770e-02,2.168e-02) -(4.519e-02,3.945e-02) -(2.770e-02,2.168e-02) -(5.509e-03,1.077e-06) -(-1.013e-03,-4.498e-03) -(-1.148e-04,-1.532e-03) -(1.007e-03,7.410e-04) -(8.930e-04,9.912e-04) -(8.384e-04,-1.034e-04) -(6.806e-04,-1.164e-04) -(-1.031e-03,1.434e-04) -(-2.593e-03,5.173e-04) -(1.944e-03,1.248e-04) -(1.567e-02,-1.715e-03) -(2.486e-02,-3.083e-03) -(1.567e-02,-1.715e-03) -(1.944e-03,1.248e-04) -(-2.593e-03,5.173e-04) -(-1.031e-03,1.434e-04) -(6.806e-04,-1.164e-04) -(8.384e-04,-1.034e-04) -(-1.713e-05,-9.580e-04) -(-3.662e-04,-1.352e-04) -(-4.383e-04,4.611e-04) -(8.986e-04,-2.019e-03) -(3.680e-03,-8.051e-03) -(5.289e-03,-1.168e-02) -(3.680e-03,-8.051e-03) -(8.986e-04,-2.019e-03) -(-4.383e-04,4.611e-04) -(-3.662e-04,-1.352e-04) -(-1.713e-05,-9.580e-04) -(1.273e-04,-9.390e-04) -(7.429e-04,-1.202e-03) -(3.767e-04,-2.986e-03) -(-1.090e-03,-6.005e-03) -(-1.993e-03,-7.614e-03) -(-1.090e-03,-6.005e-03) -(3.767e-04,-2.986e-03) -(7.429e-04,-1.202e-03) -(1.273e-04,-9.390e-04) -(4.326e-04,-1.879e-03) -(-1.500e-04,-2.504e-03) -(-1.572e-03,-2.877e-03) -(-2.371e-03,-2.992e-03) -(-1.572e-03,-2.877e-03) -(-1.500e-04,-2.504e-03) -(4.326e-04,-1.879e-03) -(-1.050e-03,-6.699e-04) -(1.020e-03,1.853e-03) -(3.273e-03,1.903e-03) -(3.684e-03,2.648e-03) -(3.058e-03,3.369e-03) -(2.577e-03,3.683e-03) -(3.058e-03,3.369e-03) -(3.684e-03,2.648e-03) -(3.273e-03,1.903e-03) -(2.945e-03,1.540e-04) -(4.985e-03,-3.229e-04) -(6.709e-03,8.003e-04) -(7.480e-03,3.493e-03) -(7.595e-03,5.037e-03) -(7.480e-03,3.493e-03) -(6.709e-03,8.003e-04) -(4.985e-03,-3.229e-04) -(2.945e-03,1.540e-04) -(2.230e-03,-4.229e-04) -(3.044e-03,-2.342e-03) -(4.868e-03,-4.881e-03) -(9.501e-03,-5.561e-03) -(1.636e-02,-3.167e-03) -(1.999e-02,-1.268e-03) -(1.636e-02,-3.167e-03) -(9.501e-03,-5.561e-03) -(4.868e-03,-4.881e-03) -(3.044e-03,-2.342e-03) -(2.230e-03,-4.229e-04) -(1.962e-03,-1.516e-03) -(2.671e-03,-2.818e-03) -(2.401e-03,-5.236e-03) -(3.184e-03,-1.004e-02) -(1.121e-02,-1.875e-02) -(2.892e-02,-2.978e-02) -(4.009e-02,-3.536e-02) -(2.892e-02,-2.978e-02) -(1.121e-02,-1.875e-02) -(3.184e-03,-1.004e-02) -(2.401e-03,-5.236e-03) -(2.671e-03,-2.818e-03) -(1.962e-03,-1.516e-03) -(1.404e-03,-3.285e-03) -(2.191e-03,-5.207e-03) -(2.736e-03,-7.175e-03) -(4.322e-03,-1.356e-02) -(1.204e-02,-3.838e-02) -(3.146e-02,-9.313e-02) -(4.599e-02,-1.314e-01) -(3.146e-02,-9.313e-02) -(1.204e-02,-3.838e-02) -(4.322e-03,-1.356e-02) -(2.736e-03,-7.175e-03) -(2.191e-03,-5.207e-03) -(1.404e-03,-3.285e-03) -(2.152e-05,-3.325e-03) -(1.054e-03,-5.433e-03) -(4.958e-03,-7.753e-03) -(1.181e-02,-1.572e-02) -(1.424e-02,-5.237e-02) -(-5.901e-03,-1.614e-01) -(-3.119e-02,-2.617e-01) -(-5.901e-03,-1.614e-01) -(1.424e-02,-5.237e-02) -(1.181e-02,-1.572e-02) -(4.958e-03,-7.753e-03) -(1.053e-03,-5.433e-03) -(2.151e-05,-3.325e-03) -(-3.411e-03,1.027e-03) -(-4.726e-03,1.423e-03) -(-6.048e-03,1.821e-03) -(-1.299e-02,3.910e-03) -(-4.454e-02,1.341e-02) -(-1.419e-01,4.273e-02) 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-(1.413e-02,1.249e-02) -(1.854e-02,8.374e-03) -(-1.757e-08,3.347e-08) -(-1.854e-02,-8.374e-03) -(-1.413e-02,-1.249e-02) -(-2.388e-03,-1.187e-02) -(2.512e-03,-8.730e-03) -(1.707e-03,-5.279e-03) -(-6.379e-05,-2.741e-03) -(1.191e-03,3.980e-03) -(1.964e-03,5.901e-03) -(3.845e-03,4.601e-03) -(6.067e-03,-3.324e-04) -(5.367e-03,-3.385e-03) -(8.471e-09,3.185e-08) -(-5.367e-03,3.385e-03) -(-6.067e-03,3.325e-04) -(-3.845e-03,-4.601e-03) -(-1.964e-03,-5.901e-03) -(-1.191e-03,-3.980e-03) -(2.192e-03,1.654e-03) -(3.110e-03,2.209e-03) -(2.629e-03,1.211e-03) -(7.762e-04,-1.004e-03) -(-5.195e-04,-1.877e-03) -(1.640e-08,1.700e-08) -(5.196e-04,1.877e-03) -(-7.762e-04,1.004e-03) -(-2.629e-03,-1.211e-03) -(-3.110e-03,-2.209e-03) -(-2.192e-03,-1.654e-03) -(1.347e-03,4.056e-05) -(-2.258e-04,2.840e-04) -(-9.394e-04,3.118e-04) -(1.633e-08,3.789e-09) -(9.394e-04,-3.118e-04) -(2.258e-04,-2.840e-04) -(-1.347e-03,-4.056e-05) -(-3.976e-06,7.479e-04) -(1.159e-08,-3.532e-09) -(3.999e-06,-7.479e-04) -(-4.163e-04,-6.214e-04) -(7.326e-09,-3.907e-09) -(4.163e-04,6.214e-04) -(1.101e-03,-7.776e-04) -(-3.450e-04,-1.121e-04) -(-9.554e-04,2.587e-04) -(6.365e-09,-7.993e-09) -(9.554e-04,-2.587e-04) -(3.451e-04,1.121e-04) -(-1.101e-03,7.776e-04) -(9.144e-04,-2.590e-03) -(1.373e-03,-3.559e-03) -(1.524e-03,-2.461e-03) -(1.202e-03,4.086e-04) -(6.033e-04,1.852e-03) -(1.780e-09,-1.088e-08) -(-6.033e-04,-1.852e-03) -(-1.202e-03,-4.086e-04) -(-1.524e-03,2.461e-03) -(-1.373e-03,3.559e-03) -(-9.144e-04,2.590e-03) -(-1.204e-03,-3.976e-03) -(-1.621e-03,-6.005e-03) -(6.657e-04,-5.959e-03) -(5.242e-03,-3.073e-03) -(6.343e-03,-1.407e-04) -(-7.458e-09,-8.618e-09) -(-6.343e-03,1.407e-04) -(-5.242e-03,3.073e-03) -(-6.658e-04,5.959e-03) -(1.621e-03,6.005e-03) -(1.204e-03,3.976e-03) -(-1.460e-03,-2.320e-03) -(-4.338e-03,-3.459e-03) -(-6.914e-03,-5.892e-03) -(-4.564e-03,-1.122e-02) -(4.882e-03,-1.821e-02) -(1.083e-02,-1.722e-02) -(-1.120e-08,1.684e-09) -(-1.083e-02,1.722e-02) -(-4.882e-03,1.821e-02) -(4.564e-03,1.122e-02) -(6.914e-03,5.892e-03) -(4.338e-03,3.459e-03) -(1.460e-03,2.320e-03) -(-3.179e-03,-1.892e-03) -(-6.425e-03,-9.961e-04) -(-1.163e-02,-2.250e-03) -(-1.840e-02,-1.440e-02) -(-2.384e-02,-4.408e-02) -(-1.989e-02,-6.073e-02) -(4.192e-08,6.727e-08) -(1.989e-02,6.073e-02) -(2.384e-02,4.408e-02) -(1.840e-02,1.440e-02) -(1.163e-02,2.250e-03) -(6.425e-03,9.961e-04) -(3.179e-03,1.892e-03) -(-3.067e-03,-9.196e-04) -(-4.542e-03,-4.777e-04) -(-6.475e-03,1.214e-03) -(-1.323e-02,1.988e-03) -(-3.792e-02,-6.427e-03) -(-1.010e-01,-3.874e-02) -(-1.651e-01,-7.971e-02) -(2.292e-07,-2.353e-08) -(1.651e-01,7.971e-02) -(1.010e-01,3.874e-02) -(3.792e-02,6.427e-03) -(1.323e-02,-1.988e-03) -(6.475e-03,-1.214e-03) -(4.542e-03,4.777e-04) -(3.067e-03,9.196e-04) -(-6.657e-04,-3.183e-03) -(-3.288e-04,-4.512e-03) -(9.410e-04,-6.001e-03) -(1.563e-03,-1.235e-02) -(-4.523e-03,-3.808e-02) -(-2.814e-02,-1.062e-01) -(-5.824e-02,-1.773e-01) -(1.170e-07,2.973e-07) -(5.824e-02,1.773e-01) -(2.814e-02,1.062e-01) -(4.523e-03,3.808e-02) -(-1.563e-03,1.235e-02) -(-9.410e-04,6.001e-03) -(3.288e-04,4.512e-03) -(6.657e-04,3.183e-03) -(-1.950e-03,-3.828e-03) -(-7.875e-04,-7.278e-03) -(-2.074e-03,-1.399e-02) -(-1.755e-02,-2.708e-02) -(-6.260e-02,-4.793e-02) -(-1.027e-01,-5.644e-02) -(1.247e-07,1.278e-07) -(1.027e-01,5.644e-02) -(6.260e-02,4.793e-02) -(1.755e-02,2.708e-02) -(2.074e-03,1.399e-02) -(7.875e-04,7.278e-03) -(1.950e-03,3.828e-03) -(-2.775e-03,-2.193e-03) -(-3.839e-03,-6.067e-03) -(-7.130e-03,-1.048e-02) -(-1.737e-02,-9.836e-03) -(-3.585e-02,1.754e-03) -(-4.106e-02,1.371e-02) -(1.634e-08,-7.964e-09) -(4.106e-02,-1.371e-02) -(3.585e-02,-1.754e-03) -(1.737e-02,9.836e-03) -(7.130e-03,1.048e-02) -(3.839e-03,6.067e-03) -(2.775e-03,2.193e-03) -(-2.569e-03,-4.973e-04) -(-5.298e-03,-2.413e-03) -(-8.614e-03,-3.624e-03) -(-1.042e-02,-1.103e-04) -(-8.568e-03,9.079e-03) -(-3.984e-03,1.295e-02) -(-3.224e-08,-1.175e-08) -(3.984e-03,-1.295e-02) -(8.568e-03,-9.079e-03) -(1.042e-02,1.103e-04) -(8.614e-03,3.624e-03) -(5.298e-03,2.413e-03) -(2.569e-03,4.973e-04) -(-4.016e-03,8.782e-04) -(-5.899e-03,1.470e-03) -(-4.599e-03,2.402e-03) -(1.879e-04,3.220e-03) -(3.127e-03,2.604e-03) -(-3.269e-08,4.410e-09) -(-3.127e-03,-2.604e-03) -(-1.879e-04,-3.220e-03) -(4.598e-03,-2.402e-03) -(5.899e-03,-1.470e-03) -(4.016e-03,-8.782e-04) -(-2.186e-03,2.800e-03) -(-1.544e-03,2.036e-03) -(1.104e-04,-1.050e-04) -(9.698e-04,-1.239e-03) -(-1.948e-08,1.376e-08) -(-9.698e-04,1.239e-03) -(-1.104e-04,1.051e-04) -(1.544e-03,-2.036e-03) -(2.186e-03,-2.800e-03) -(-3.110e-04,1.188e-03) -(-8.261e-04,-2.052e-04) -(-8.010e-04,-8.281e-04) -(-6.584e-09,1.527e-08) -(8.010e-04,8.282e-04) -(8.260e-04,2.053e-04) -(3.110e-04,-1.188e-03) -(1.468e-09,1.175e-08) -(2.616e-09,8.185e-09) -(4.903e-04,1.179e-03) -(-4.064e-04,-6.431e-05) -(-7.134e-04,-6.605e-04) -(7.287e-09,8.213e-09) -(7.134e-04,6.606e-04) -(4.064e-04,6.432e-05) -(-4.903e-04,-1.179e-03) -(3.120e-03,1.368e-03) -(1.996e-03,1.899e-03) -(-7.345e-04,2.152e-03) -(-1.971e-03,1.544e-03) -(1.214e-08,4.068e-09) -(1.971e-03,-1.544e-03) -(7.345e-04,-2.152e-03) -(-1.996e-03,-1.899e-03) -(-3.120e-03,-1.368e-03) -(3.391e-03,-7.449e-04) -(5.082e-03,-9.435e-04) -(5.354e-03,1.739e-03) -(3.521e-03,6.595e-03) -(1.141e-03,7.337e-03) -(1.250e-08,-6.873e-09) -(-1.141e-03,-7.337e-03) -(-3.521e-03,-6.595e-03) -(-5.354e-03,-1.739e-03) -(-5.082e-03,9.435e-04) -(-3.391e-03,7.449e-04) -(2.336e-03,-8.263e-04) -(3.080e-03,-2.947e-03) -(5.166e-03,-4.594e-03) -(1.076e-02,-1.979e-03) -(1.869e-02,6.072e-03) -(1.808e-02,1.015e-02) -(-1.613e-10,-2.257e-08) -(-1.808e-02,-1.015e-02) -(-1.869e-02,-6.072e-03) -(-1.076e-02,1.979e-03) -(-5.166e-03,4.594e-03) -(-3.080e-03,2.947e-03) -(-2.336e-03,8.263e-04) -(2.292e-03,-2.375e-03) -(1.767e-03,-4.284e-03) -(3.476e-03,-7.607e-03) -(1.523e-02,-1.306e-02) -(4.114e-02,-1.942e-02) -(5.234e-02,-1.825e-02) -(-3.197e-08,-1.315e-08) -(-5.234e-02,1.825e-02) -(-4.114e-02,1.942e-02) -(-1.523e-02,1.306e-02) -(-3.476e-03,7.607e-03) -(-1.767e-03,4.284e-03) -(-2.292e-03,2.375e-03) -(1.328e-03,-3.868e-03) -(1.086e-03,-4.814e-03) -(2.316e-03,-9.617e-03) -(1.098e-02,-2.993e-02) -(3.465e-02,-7.954e-02) -(5.482e-02,-1.181e-01) -(-5.606e-08,1.094e-07) -(-5.482e-02,1.181e-01) -(-3.465e-02,7.954e-02) -(-1.098e-02,2.993e-02) -(-2.316e-03,9.617e-03) -(-1.086e-03,4.814e-03) -(-1.328e-03,3.868e-03) -(3.565e-03,4.113e-04) -(4.718e-03,2.520e-03) -(8.871e-03,4.311e-03) -(2.328e-02,4.019e-04) -(5.195e-02,-1.456e-02) -(6.387e-02,-2.640e-02) -(7.089e-09,-5.240e-08) -(-6.387e-02,2.640e-02) -(-5.195e-02,1.456e-02) -(-2.328e-02,-4.019e-04) -(-8.871e-03,-4.311e-03) -(-4.718e-03,-2.520e-03) -(-3.565e-03,-4.113e-04) -(3.351e-03,-1.010e-03) -(6.654e-03,4.988e-04) -(1.180e-02,4.700e-04) -(1.823e-02,-8.554e-03) -(2.288e-02,-3.135e-02) -(1.840e-02,-4.320e-02) -(1.194e-08,7.857e-08) -(-1.840e-02,4.320e-02) -(-2.288e-02,3.135e-02) -(-1.823e-02,8.554e-03) -(-1.180e-02,-4.700e-04) -(-6.654e-03,-4.988e-04) -(-3.351e-03,1.010e-03) -(2.203e-03,-1.955e-03) -(5.786e-03,-2.845e-03) -(9.446e-03,-4.994e-03) -(8.193e-03,-1.033e-02) -(-1.291e-03,-1.804e-02) -(-9.064e-03,-1.791e-02) -(6.662e-09,-1.753e-08) -(9.064e-03,1.791e-02) -(1.291e-03,1.804e-02) -(-8.193e-03,1.033e-02) -(-9.446e-03,4.994e-03) -(-5.786e-03,2.845e-03) -(-2.203e-03,1.955e-03) -(7.845e-04,-2.045e-03) -(2.424e-03,-4.465e-03) -(3.538e-03,-6.962e-03) -(1.380e-03,-7.140e-03) -(-4.334e-03,-3.755e-03) -(-6.775e-03,-5.721e-05) -(1.341e-08,-3.081e-08) -(6.775e-03,5.715e-05) -(4.334e-03,3.755e-03) -(-1.380e-03,7.140e-03) -(-3.538e-03,6.962e-03) -(-2.424e-03,4.465e-03) -(-7.845e-04,2.045e-03) -(-5.955e-04,-3.412e-03) -(-9.964e-04,-4.870e-03) -(-1.072e-03,-3.635e-03) -(-7.108e-04,2.619e-04) -(-2.455e-04,2.476e-03) -(-1.853e-09,-3.093e-08) -(2.454e-04,-2.476e-03) -(7.108e-04,-2.620e-04) -(1.072e-03,3.635e-03) -(9.964e-04,4.870e-03) -(5.955e-04,3.412e-03) -(-2.203e-03,-1.772e-03) -(-1.296e-03,-1.463e-03) -(7.512e-04,-4.964e-04) -(1.575e-03,1.812e-04) -(-1.073e-08,-2.001e-08) -(-1.575e-03,-1.812e-04) -(-7.512e-04,4.963e-04) -(1.296e-03,1.463e-03) -(2.203e-03,1.772e-03) -(-8.913e-04,-4.370e-04) -(1.660e-04,-1.111e-03) -(6.251e-04,-1.058e-03) -(-1.339e-08,-8.445e-09) -(-6.251e-04,1.058e-03) -(-1.660e-04,1.111e-03) -(8.913e-04,4.370e-04) -(-1.038e-03,2.213e-04) -(-1.295e-04,-7.488e-04) -(3.585e-04,-9.632e-04) -(-9.872e-09,6.014e-09) -(-3.585e-04,9.632e-04) -(1.295e-04,7.488e-04) -(1.038e-03,-2.213e-04) -(-1.073e-03,2.360e-03) -(-1.791e-03,1.346e-03) -(-2.437e-03,-8.617e-04) -(-1.934e-03,-1.730e-03) -(-7.187e-09,1.239e-08) -(1.934e-03,1.730e-03) -(2.437e-03,8.617e-04) -(1.791e-03,-1.346e-03) -(1.072e-03,-2.360e-03) -(3.982e-04,2.419e-03) -(4.616e-04,3.529e-03) -(-2.013e-03,3.922e-03) -(-6.094e-03,3.113e-03) -(-6.390e-03,1.555e-03) -(3.317e-09,1.726e-08) -(6.390e-03,-1.555e-03) -(6.094e-03,-3.113e-03) -(2.013e-03,-3.922e-03) -(-4.616e-04,-3.529e-03) -(-3.982e-04,-2.419e-03) -(2.840e-04,1.960e-03) -(1.561e-03,2.179e-03) -(2.317e-03,3.512e-03) -(1.452e-04,8.014e-03) -(-5.012e-03,1.439e-02) -(-6.821e-03,1.373e-02) -(1.904e-08,1.065e-08) -(6.821e-03,-1.373e-02) -(5.012e-03,-1.439e-02) -(-1.451e-04,-8.014e-03) -(-2.317e-03,-3.512e-03) -(-1.561e-03,-2.179e-03) -(-2.840e-04,-1.960e-03) -(1.456e-03,2.147e-03) -(2.049e-03,1.800e-03) -(3.468e-03,3.217e-03) -(7.004e-03,1.149e-02) -(1.213e-02,2.697e-02) -(1.202e-02,3.025e-02) -(4.965e-08,-6.950e-09) -(-1.202e-02,-3.025e-02) -(-1.213e-02,-2.697e-02) -(-7.004e-03,-1.149e-02) -(-3.468e-03,-3.217e-03) -(-2.049e-03,-1.800e-03) -(-1.456e-03,-2.147e-03) -(2.758e-03,1.622e-03) -(2.702e-03,2.276e-03) -(5.081e-03,4.122e-03) -(1.743e-02,9.531e-03) -(4.335e-02,1.908e-02) -(5.362e-02,2.154e-02) -(-4.197e-08,-1.816e-08) -(-5.362e-02,-2.154e-02) -(-4.335e-02,-1.908e-02) -(-1.743e-02,-9.531e-03) -(-5.081e-03,-4.122e-03) -(-2.702e-03,-2.276e-03) -(-2.757e-03,-1.622e-03) -(-7.102e-04,2.511e-03) -(-2.812e-03,3.317e-03) -(-4.431e-03,5.647e-03) 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-(2.634e-08,1.512e-08) -(1.474e-03,2.756e-03) -(-8.991e-04,1.429e-03) -(-4.253e-03,-1.557e-03) -(-4.983e-03,-2.721e-03) -(-3.366e-03,-1.961e-03) -(2.559e-03,-4.116e-04) -(3.515e-03,-6.785e-04) -(2.503e-03,-2.646e-04) -(-2.061e-04,6.530e-04) -(-1.622e-03,9.366e-04) -(2.678e-08,1.931e-09) -(1.622e-03,-9.366e-04) -(2.062e-04,-6.530e-04) -(-2.502e-03,2.646e-04) -(-3.515e-03,6.785e-04) -(-2.559e-03,4.116e-04) -(1.234e-03,-1.565e-03) -(1.183e-03,-7.077e-04) -(7.909e-04,9.564e-04) -(3.239e-04,1.469e-03) -(1.895e-08,-7.233e-09) -(-3.238e-04,-1.469e-03) -(-7.909e-04,-9.565e-04) -(-1.183e-03,7.077e-04) -(-1.234e-03,1.565e-03) -(1.127e-03,8.174e-05) -(1.066e-03,3.772e-04) -(9.407e-09,-1.052e-08) -(-1.066e-03,-3.772e-04) -(-1.127e-03,-8.176e-05) -(8.415e-04,-2.487e-04) -(9.719e-04,1.017e-04) -(-3.877e-09,-1.052e-08) -(-9.719e-04,-1.017e-04) -(-8.415e-04,2.486e-04) -(-1.591e-03,-7.014e-04) -(-8.070e-04,-1.435e-03) -(7.266e-04,-2.219e-03) -(1.250e-03,-1.848e-03) -(-1.071e-08,-9.699e-09) 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-(-4.046e-03,2.154e-03) -(-6.278e-03,8.782e-03) -(-8.223e-03,2.066e-02) -(-6.755e-03,2.243e-02) -(-2.321e-09,3.427e-08) -(6.755e-03,-2.243e-02) -(8.223e-03,-2.066e-02) -(6.278e-03,-8.782e-03) -(4.046e-03,-2.154e-03) -(2.490e-03,-1.207e-03) -(1.511e-03,-1.754e-03) -(-2.181e-03,-2.484e-03) -(-3.412e-03,-3.617e-03) -(-5.939e-03,-1.585e-03) -(-8.622e-03,3.522e-03) -(-7.325e-03,5.570e-03) -(-2.467e-08,-1.033e-08) -(7.324e-03,-5.570e-03) -(8.622e-03,-3.522e-03) -(5.939e-03,1.585e-03) -(3.412e-03,3.617e-03) -(2.181e-03,2.484e-03) -(-3.709e-03,-9.501e-04) -(-5.547e-03,-1.237e-03) -(-5.469e-03,1.061e-03) -(-2.844e-03,5.383e-03) -(-2.005e-04,6.212e-03) -(-2.649e-08,-4.080e-09) -(2.005e-04,-6.212e-03) -(2.844e-03,-5.383e-03) -(5.469e-03,-1.061e-03) -(5.547e-03,1.237e-03) -(3.709e-03,9.501e-04) -(-3.315e-03,1.276e-03) -(-4.716e-03,1.971e-03) -(-3.398e-03,2.400e-03) -(5.567e-04,2.214e-03) -(2.700e-03,1.327e-03) -(-2.417e-08,8.372e-09) -(-2.700e-03,-1.327e-03) -(-5.567e-04,-2.214e-03) -(3.397e-03,-2.400e-03) -(4.716e-03,-1.971e-03) -(3.315e-03,-1.276e-03) -(-1.411e-03,2.304e-03) -(-1.856e-03,3.241e-03) -(-1.360e-03,2.299e-03) -(-4.277e-05,-2.579e-04) -(6.891e-04,-1.577e-03) -(-1.563e-08,1.838e-08) -(-6.892e-04,1.577e-03) -(4.275e-05,2.579e-04) -(1.360e-03,-2.299e-03) -(1.856e-03,-3.241e-03) -(1.411e-03,-2.304e-03) -(4.189e-04,2.275e-03) -(-1.609e-04,1.579e-03) -(-1.142e-03,-6.602e-05) -(-1.255e-03,-8.827e-04) -(-4.788e-09,2.054e-08) -(1.255e-03,8.827e-04) -(1.142e-03,6.605e-05) -(1.609e-04,-1.579e-03) -(-4.189e-04,-2.275e-03) -(3.000e-04,8.743e-04) -(-8.771e-04,8.485e-04) -(-1.143e-03,5.460e-04) -(3.538e-09,1.613e-08) -(1.143e-03,-5.460e-04) -(8.771e-04,-8.485e-04) -(-3.000e-04,-8.743e-04) -(1.051e-03,-4.144e-04) -(1.778e-03,5.057e-04) -(1.517e-03,7.747e-04) -(1.047e-08,-7.488e-09) -(-1.517e-03,-7.747e-04) -(-1.778e-03,-5.058e-04) -(-1.051e-03,4.143e-04) -(2.403e-05,-1.044e-03) -(1.323e-03,-1.500e-03) -(3.109e-03,-1.811e-03) -(2.954e-03,-1.349e-03) -(6.490e-09,-1.387e-08) -(-2.954e-03,1.348e-03) -(-3.109e-03,1.811e-03) -(-1.323e-03,1.500e-03) -(-2.402e-05,1.044e-03) -(5.548e-05,-7.036e-04) -(9.708e-05,-1.029e-03) -(7.382e-04,-3.074e-03) -(1.647e-03,-5.746e-03) -(1.579e-03,-5.232e-03) -(-2.589e-09,-1.754e-08) -(-1.579e-03,5.232e-03) -(-1.647e-03,5.746e-03) -(-7.382e-04,3.074e-03) -(-9.708e-05,1.029e-03) -(-5.548e-05,7.036e-04) -(2.788e-04,-1.193e-03) -(3.568e-04,-1.800e-03) -(-1.241e-03,-4.287e-03) -(-3.921e-03,-7.499e-03) -(-4.145e-03,-6.799e-03) -(-1.340e-08,-1.648e-08) -(4.145e-03,6.799e-03) -(3.921e-03,7.499e-03) -(1.241e-03,4.287e-03) -(-3.568e-04,1.800e-03) -(-2.788e-04,1.193e-03) -(-3.526e-04,-2.230e-03) -(-6.613e-04,-3.331e-03) -(-4.077e-03,-3.876e-03) -(-9.471e-03,-3.299e-03) -(-9.548e-03,-1.785e-03) -(-2.008e-08,-1.304e-08) -(9.548e-03,1.785e-03) -(9.471e-03,3.299e-03) -(4.077e-03,3.876e-03) -(6.613e-04,3.331e-03) -(3.525e-04,2.230e-03) -(1.911e-03,-1.312e-03) -(2.605e-03,-1.903e-03) -(1.280e-03,-2.693e-03) -(-1.591e-03,-3.157e-03) -(-2.630e-03,-2.319e-03) -(1.057e-08,-1.723e-08) -(2.630e-03,2.319e-03) -(1.591e-03,3.157e-03) -(-1.280e-03,2.693e-03) -(-2.605e-03,1.903e-03) -(-1.911e-03,1.312e-03) -(1.000e-03,-3.348e-03) -(-1.299e-05,-2.746e-03) -(-1.802e-03,-6.684e-04) -(-2.152e-03,6.999e-04) -(4.683e-09,-2.025e-08) -(2.152e-03,-7.000e-04) -(1.802e-03,6.684e-04) -(1.299e-05,2.746e-03) -(-1.000e-03,3.348e-03) -(-1.075e-03,-2.879e-03) -(-8.692e-04,-1.980e-03) -(-1.723e-04,2.222e-04) -(2.621e-04,1.307e-03) -(-3.856e-09,-1.916e-08) -(-2.621e-04,-1.307e-03) -(1.723e-04,-2.223e-04) -(8.692e-04,1.980e-03) -(1.075e-03,2.879e-03) -(-1.891e-03,-1.141e-03) -(-1.080e-03,-1.026e-03) -(6.079e-04,-5.748e-04) -(1.253e-03,-1.536e-04) -(-1.163e-08,-1.357e-08) -(-1.253e-03,1.536e-04) -(-6.079e-04,5.748e-04) -(1.080e-03,1.026e-03) -(1.891e-03,1.141e-03) -(-8.914e-04,-3.210e-04) -(-1.392e-05,-1.128e-03) -(4.132e-04,-1.132e-03) -(-1.451e-08,-5.725e-09) -(-4.132e-04,1.132e-03) -(1.389e-05,1.128e-03) -(8.914e-04,3.210e-04) -(-1.242e-08,8.584e-10) -(4.458e-09,9.435e-09) -(7.722e-04,9.214e-04) -(1.210e-03,1.923e-03) -(1.006e-03,1.746e-03) -(9.785e-09,7.573e-09) -(-1.006e-03,-1.746e-03) -(-1.210e-03,-1.923e-03) -(-7.722e-04,-9.214e-04) -(4.092e-04,4.879e-04) -(1.660e-03,6.828e-04) -(3.251e-03,8.058e-04) -(2.935e-03,5.914e-04) -(1.372e-08,1.883e-09) -(-2.935e-03,-5.914e-04) -(-3.251e-03,-8.058e-04) -(-1.660e-03,-6.828e-04) -(-4.092e-04,-4.879e-04) -(1.199e-03,8.153e-04) -(2.361e-03,-2.663e-04) -(3.618e-03,-2.071e-03) -(3.034e-03,-2.310e-03) -(1.461e-08,-5.517e-09) -(-3.034e-03,2.310e-03) -(-3.618e-03,2.071e-03) -(-2.361e-03,2.663e-04) -(-1.199e-03,-8.153e-04) -(2.420e-03,4.212e-05) -(2.277e-03,-1.660e-03) -(1.216e-03,-4.153e-03) -(2.147e-04,-4.080e-03) -(1.344e-08,-1.242e-08) -(-2.147e-04,4.080e-03) -(-1.216e-03,4.153e-03) -(-2.277e-03,1.660e-03) -(-2.420e-03,-4.213e-05) -(1.092e-03,8.327e-04) -(9.268e-04,-7.516e-04) -(5.226e-04,-1.293e-03) -(1.168e-08,9.581e-09) -(-5.225e-04,1.293e-03) -(-9.268e-04,7.516e-04) -(-1.092e-03,-8.327e-04) -(1.251e-03,2.651e-04) -(-1.168e-04,-4.281e-04) -(-7.585e-04,-6.260e-04) -(1.477e-08,5.132e-09) -(7.585e-04,6.261e-04) -(1.168e-04,4.281e-04) -(-1.251e-03,-2.651e-04) -(1.040e-03,-1.985e-04) -(-1.022e-04,4.601e-04) -(-6.235e-04,6.240e-04) -(1.466e-08,-1.252e-09) -(6.235e-04,-6.240e-04) -(1.022e-04,-4.601e-04) -(-1.040e-03,1.985e-04) -(6.054e-04,5.899e-04) -(3.746e-04,8.676e-04) -(1.102e-08,-7.049e-09) -(-3.746e-04,-8.676e-04) -(-6.054e-04,-5.899e-04) -(-3.159e-04,1.717e-03) -(-1.234e-04,1.561e-03) -(-3.970e-09,1.009e-08) -(1.234e-04,-1.561e-03) -(3.159e-04,-1.717e-03) -(-8.195e-05,1.182e-03) -(1.085e-03,1.595e-03) -(1.278e-03,1.246e-03) -(1.342e-09,1.197e-08) -(-1.278e-03,-1.246e-03) -(-1.085e-03,-1.595e-03) -(8.195e-05,-1.182e-03) -(5.589e-04,1.213e-03) -(1.719e-03,2.893e-04) -(1.704e-03,-2.713e-04) -(6.934e-09,1.179e-08) -(-1.704e-03,2.714e-04) -(-1.719e-03,-2.893e-04) -(-5.589e-04,-1.213e-03) -(6.512e-04,-6.811e-05) -(-8.589e-09,7.115e-09) -(-6.512e-04,6.813e-05) -(-5.457e-09,1.030e-08) -(-9.848e-09,2.892e-09) -(5.806e-04,-3.028e-04) -(-9.306e-09,7.261e-10) -(-5.806e-04,3.028e-04) -(-8.902e-09,4.682e-09) -(-8.014e-09,-2.821e-09) -(4.508e-04,-1.297e-03) -(1.188e-03,1.150e-04) -(1.150e-03,7.894e-04) -(1.854e-09,-1.217e-08) -(-1.150e-03,-7.894e-04) -(-1.188e-03,-1.150e-04) -(-4.508e-04,1.297e-03) -(-2.038e-04,-1.320e-03) -(1.273e-03,-1.190e-03) -(1.570e-03,-7.144e-04) -(-3.751e-09,-1.326e-08) -(-1.570e-03,7.144e-04) -(-1.273e-03,1.190e-03) -(2.038e-04,1.320e-03) -(-7.207e-04,-9.399e-04) -(2.407e-05,-1.928e-03) -(3.777e-04,-1.745e-03) -(-8.720e-09,-1.033e-08) -(-3.777e-04,1.745e-03) -(-2.409e-05,1.928e-03) -(7.207e-04,9.399e-04) -(-1.211e-03,-1.257e-03) -(-9.648e-04,-1.234e-03) -(-1.086e-08,-4.440e-09) -(9.648e-04,1.234e-03) -(1.211e-03,1.257e-03) -(1.791e-04,-8.261e-04) -(-1.667e-04,-9.302e-04) -(8.956e-09,-1.221e-09) -(1.667e-04,9.302e-04) -(-1.791e-04,8.261e-04) -(9.766e-04,-4.086e-04) -(-3.392e-04,-3.271e-04) -(-8.644e-04,-1.761e-04) -(8.303e-09,-4.864e-09) -(8.644e-04,1.760e-04) -(3.393e-04,3.271e-04) -(-9.766e-04,4.086e-04) -(8.970e-04,-9.120e-04) -(1.390e-04,4.214e-04) -(-2.868e-04,9.408e-04) -(6.008e-09,-8.757e-09) -(2.868e-04,-9.408e-04) -(-1.389e-04,-4.214e-04) -(-8.970e-04,9.120e-04) -(2.318e-03,3.870e-05) -(3.222e-03,1.485e-04) -(2.554e-03,1.538e-03) -(4.164e-04,3.511e-03) -(-9.123e-04,3.386e-03) -(1.372e-08,4.836e-09) -(9.123e-04,-3.386e-03) -(-4.164e-04,-3.511e-03) -(-2.554e-03,-1.538e-03) -(-3.222e-03,-1.485e-04) -(-2.318e-03,-3.869e-05) -(1.994e-03,-1.371e-03) -(2.815e-03,1.271e-04) -(3.307e-03,2.792e-03) -(2.432e-03,3.283e-03) -(1.759e-08,-2.089e-09) -(-2.432e-03,-3.283e-03) -(-3.307e-03,-2.792e-03) -(-2.815e-03,-1.271e-04) -(-1.994e-03,1.371e-03) -(5.500e-04,-1.342e-03) -(2.115e-03,-1.081e-03) -(4.160e-03,-2.706e-04) -(3.805e-03,2.509e-04) -(1.538e-08,-8.919e-09) -(-3.805e-03,-2.509e-04) -(-4.160e-03,2.706e-04) -(-2.115e-03,1.081e-03) -(-5.499e-04,1.342e-03) -(7.178e-05,-6.327e-04) -(1.007e-03,-1.486e-03) -(2.266e-03,-2.467e-03) -(2.120e-03,-2.113e-03) -(8.399e-09,-1.273e-08) -(-2.120e-03,2.113e-03) -(-2.266e-03,2.467e-03) -(-1.007e-03,1.486e-03) -(-7.177e-05,6.327e-04) -(1.351e-04,-1.195e-03) -(-5.275e-05,-2.271e-03) -(-1.250e-04,-2.011e-03) -(9.905e-10,-1.240e-08) -(1.250e-04,2.011e-03) -(5.275e-05,2.271e-03) -(-1.351e-04,1.195e-03) -(-4.062e-09,-9.401e-09) -(-5.476e-09,5.500e-09) -(-5.660e-04,7.598e-04) -(6.112e-04,9.481e-04) -(9.693e-04,7.153e-04) -(-3.503e-09,8.711e-09) -(-9.693e-04,-7.153e-04) -(-6.112e-04,-9.481e-04) -(5.660e-04,-7.598e-04) -(-9.468e-04,1.996e-03) -(-3.340e-04,1.452e-03) -(8.242e-04,1.436e-04) -(1.130e-03,-5.640e-04) -(-6.150e-10,1.046e-08) -(-1.130e-03,5.640e-04) -(-8.242e-04,-1.436e-04) -(3.340e-04,-1.452e-03) -(9.468e-04,-1.996e-03) -(6.934e-04,2.994e-03) -(3.684e-04,2.131e-03) -(-2.663e-04,-9.017e-05) -(-5.031e-04,-1.234e-03) -(2.796e-09,1.057e-08) -(5.032e-04,1.235e-03) -(2.663e-04,9.019e-05) -(-3.684e-04,-2.131e-03) -(-6.934e-04,-2.994e-03) -(2.683e-03,2.239e-03) -(1.505e-03,2.297e-03) -(-1.133e-03,1.552e-03) -(-2.181e-03,6.045e-04) -(7.817e-09,9.065e-09) -(2.181e-03,-6.045e-04) -(1.133e-03,-1.552e-03) -(-1.505e-03,-2.297e-03) -(-2.683e-03,-2.239e-03) -(-4.473e-04,3.275e-03) -(-8.477e-04,4.899e-03) -(-4.076e-03,4.601e-03) -(-9.133e-03,1.824e-03) -(-9.182e-03,-6.003e-04) -(-6.255e-09,1.305e-08) -(9.182e-03,6.003e-04) -(9.133e-03,-1.824e-03) -(4.076e-03,-4.601e-03) -(8.477e-04,-4.899e-03) -(4.473e-04,-3.275e-03) -(9.371e-04,2.054e-03) -(1.288e-03,3.142e-03) -(-1.260e-03,5.483e-03) -(-6.075e-03,7.980e-03) -(-6.975e-03,6.760e-03) -(1.139e-09,2.027e-08) -(6.975e-03,-6.760e-03) -(6.075e-03,-7.980e-03) -(1.260e-03,-5.483e-03) -(-1.288e-03,-3.142e-03) -(-9.371e-04,-2.054e-03) -(8.911e-04,8.408e-04) -(1.292e-03,1.304e-03) -(1.333e-03,4.259e-03) -(8.717e-04,8.417e-03) -(2.983e-04,7.957e-03) -(8.899e-09,2.076e-08) -(-2.983e-04,-7.957e-03) 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-(-3.369e-03,-1.128e-03) -(-2.412e-03,-8.451e-04) -(1.500e-04,2.665e-05) -(1.493e-03,4.979e-04) -(-1.022e-08,7.604e-10) -(-1.493e-03,-4.979e-04) -(-1.501e-04,-2.664e-05) -(2.412e-03,8.451e-04) -(3.369e-03,1.128e-03) -(-3.833e-03,1.485e-03) -(-5.730e-03,2.031e-03) -(-5.160e-03,5.365e-04) -(-1.621e-03,-2.788e-03) -(1.170e-03,-3.897e-03) -(-8.179e-09,7.983e-09) -(-1.170e-03,3.897e-03) -(1.621e-03,2.788e-03) -(5.160e-03,-5.365e-04) -(5.730e-03,-2.031e-03) -(3.833e-03,-1.485e-03) -(-1.868e-03,1.833e-03) -(-3.085e-03,4.937e-03) -(-5.181e-03,7.777e-03) -(-8.624e-03,5.843e-03) -(-1.216e-02,-2.839e-03) -(-1.047e-02,-8.601e-03) -(2.761e-09,9.600e-09) -(1.047e-02,8.601e-03) -(1.216e-02,2.839e-03) -(8.624e-03,-5.843e-03) -(5.181e-03,-7.777e-03) -(3.085e-03,-4.937e-03) -(1.868e-03,-1.833e-03) -(-1.103e-03,3.361e-03) -(1.486e-04,7.178e-03) -(-1.589e-04,1.267e-02) -(-9.049e-03,1.779e-02) -(-3.086e-02,1.833e-02) -(-4.180e-02,1.123e-02) -(-2.991e-08,1.291e-08) -(4.180e-02,-1.123e-02) -(3.086e-02,-1.833e-02) -(9.049e-03,-1.779e-02) -(1.589e-04,-1.267e-02) -(-1.487e-04,-7.178e-03) -(1.103e-03,-3.361e-03) -(4.878e-04,4.268e-03) -(3.362e-03,6.503e-03) -(5.994e-03,1.281e-02) -(3.148e-04,3.227e-02) -(-2.573e-02,7.453e-02) -(-5.444e-02,1.037e-01) -(-6.900e-08,-1.197e-07) -(5.444e-02,-1.037e-01) -(2.573e-02,-7.453e-02) -(-3.149e-04,-3.226e-02) -(-5.994e-03,-1.281e-02) -(-3.362e-03,-6.503e-03) -(-4.878e-04,-4.268e-03) -(-5.498e-06,-1.052e-05) -(-7.336e-06,-1.404e-05) -(-2.755e-05,-5.277e-05) -(-9.858e-05,-1.888e-04) -(-2.538e-04,-4.861e-04) -(-4.640e-04,-8.891e-04) -(-4.689e-04,-8.985e-04) -(-1.414e-04,-2.712e-04) -(-4.689e-04,-8.985e-04) -(-4.640e-04,-8.891e-04) -(-2.538e-04,-4.861e-04) -(-9.858e-05,-1.888e-04) -(-2.755e-05,-5.277e-05) -(-7.336e-06,-1.404e-05) -(-5.499e-06,-1.052e-05) -(7.323e-04,-4.031e-04) -(1.436e-03,-8.275e-04) -(2.892e-03,-1.717e-03) -(6.153e-03,-3.738e-03) -(1.441e-02,-9.073e-03) -(3.705e-02,-2.459e-02) -(9.363e-02,-6.602e-02) -(1.484e-01,-1.077e-01) -(9.363e-02,-6.602e-02) -(3.705e-02,-2.459e-02) -(1.441e-02,-9.073e-03) -(6.153e-03,-3.738e-03) -(2.892e-03,-1.717e-03) -(1.436e-03,-8.275e-04) -(7.323e-04,-4.031e-04) -(1.830e-03,-1.166e-03) -(3.553e-03,-2.393e-03) -(7.155e-03,-4.990e-03) -(1.477e-02,-1.103e-02) -(2.979e-02,-2.495e-02) -(5.259e-02,-4.990e-02) -(6.641e-02,-6.687e-02) -(5.259e-02,-4.990e-02) -(2.979e-02,-2.495e-02) -(1.477e-02,-1.103e-02) -(7.155e-03,-4.990e-03) -(3.553e-03,-2.393e-03) -(1.830e-03,-1.166e-03) -(1.207e-03,-9.559e-04) -(2.180e-03,-1.970e-03) -(4.015e-03,-3.998e-03) -(7.121e-03,-7.916e-03) -(1.130e-02,-1.462e-02) -(1.506e-02,-2.291e-02) -(1.650e-02,-2.712e-02) -(1.506e-02,-2.291e-02) -(1.130e-02,-1.462e-02) -(7.121e-03,-7.916e-03) -(4.015e-03,-3.998e-03) -(2.180e-03,-1.970e-03) -(1.207e-03,-9.559e-04) -(3.928e-04,-1.142e-03) -(5.486e-04,-2.288e-03) -(6.705e-04,-4.121e-03) -(5.493e-04,-6.407e-03) -(9.406e-05,-8.398e-03) -(-2.056e-04,-9.194e-03) -(9.406e-05,-8.398e-03) -(5.493e-04,-6.407e-03) -(6.705e-04,-4.121e-03) -(5.486e-04,-2.288e-03) -(3.928e-04,-1.142e-03) -(-6.837e-04,-4.995e-04) -(-1.243e-03,-9.507e-04) -(-2.056e-03,-1.578e-03) -(-2.968e-03,-2.178e-03) -(-3.696e-03,-2.534e-03) -(-3.972e-03,-2.636e-03) -(-3.696e-03,-2.534e-03) -(-2.968e-03,-2.178e-03) -(-2.056e-03,-1.578e-03) -(-1.243e-03,-9.507e-04) -(-6.837e-04,-4.995e-04) -(-2.219e-03,-3.660e-04) -(-2.909e-03,-4.744e-04) -(-3.380e-03,-5.603e-04) -(-3.544e-03,-5.935e-04) -(-3.380e-03,-5.603e-04) -(-2.909e-03,-4.744e-04) -(-2.219e-03,-3.660e-04) -(-2.075e-03,8.389e-06) -(-2.181e-03,-1.090e-05) -(-2.075e-03,8.389e-06) -(1.194e-03,-1.698e-03) -(1.238e-03,-1.795e-03) -(1.194e-03,-1.698e-03) -(9.683e-04,-2.030e-03) -(1.274e-03,-2.658e-03) -(1.473e-03,-3.093e-03) -(1.539e-03,-3.247e-03) -(1.473e-03,-3.093e-03) -(1.274e-03,-2.658e-03) -(9.683e-04,-2.030e-03) -(-1.886e-05,-8.465e-04) -(-6.940e-05,-1.563e-03) -(-1.192e-04,-2.589e-03) -(-8.996e-05,-3.681e-03) -(3.414e-05,-4.482e-03) -(1.089e-04,-4.766e-03) -(3.414e-05,-4.482e-03) -(-8.996e-05,-3.681e-03) -(-1.192e-04,-2.589e-03) -(-6.940e-05,-1.563e-03) -(-1.886e-05,-8.465e-04) -(-1.161e-03,-3.307e-04) -(-2.190e-03,-8.578e-04) -(-3.764e-03,-1.806e-03) -(-5.571e-03,-3.213e-03) -(-6.943e-03,-4.724e-03) -(-7.425e-03,-5.425e-03) -(-6.943e-03,-4.724e-03) -(-5.571e-03,-3.213e-03) -(-3.764e-03,-1.806e-03) -(-2.190e-03,-8.578e-04) -(-1.161e-03,-3.307e-04) -(-1.474e-03,4.438e-04) -(-2.863e-03,6.626e-04) -(-5.576e-03,1.008e-03) -(-1.057e-02,1.316e-03) -(-1.846e-02,9.124e-04) -(-2.740e-02,-7.442e-04) -(-3.168e-02,-1.963e-03) -(-2.740e-02,-7.442e-04) -(-1.846e-02,9.124e-04) -(-1.057e-02,1.316e-03) -(-5.576e-03,1.008e-03) -(-2.863e-03,6.626e-04) -(-1.474e-03,4.438e-04) -(-2.003e-03,8.350e-04) -(-3.994e-03,1.547e-03) -(-8.184e-03,3.017e-03) -(-1.749e-02,5.815e-03) -(-3.750e-02,1.018e-02) -(-7.101e-02,1.461e-02) -(-9.283e-02,1.625e-02) -(-7.101e-02,1.461e-02) -(-3.750e-02,1.018e-02) -(-1.749e-02,5.815e-03) -(-8.184e-03,3.017e-03) -(-3.994e-03,1.547e-03) -(-2.003e-03,8.350e-04) -(-7.494e-04,3.703e-04) -(-1.500e-03,7.047e-04) -(-3.062e-03,1.391e-03) -(-6.584e-03,2.911e-03) -(-1.568e-02,6.636e-03) -(-4.136e-02,1.634e-02) -(-1.077e-01,3.906e-02) -(-1.732e-01,6.011e-02) -(-1.077e-01,3.906e-02) -(-4.136e-02,1.634e-02) -(-1.568e-02,6.636e-03) -(-6.584e-03,2.911e-03) -(-3.062e-03,1.391e-03) -(-1.500e-03,7.047e-04) -(-7.494e-04,3.703e-04) -(2.162e-05,-1.126e-03) -(3.141e-06,-2.224e-03) -(-1.043e-06,-4.560e-03) -(2.944e-05,-9.886e-03) -(-1.842e-04,-2.345e-02) -(-2.214e-03,-6.076e-02) -(-1.105e-02,-1.550e-01) -(-2.167e-02,-2.471e-01) -(-1.105e-02,-1.550e-01) -(-2.214e-03,-6.076e-02) -(-1.842e-04,-2.345e-02) -(2.944e-05,-9.886e-03) -(-1.043e-06,-4.560e-03) -(3.141e-06,-2.224e-03) -(2.162e-05,-1.126e-03) -(4.386e-05,-5.834e-04) -(5.682e-05,-1.201e-03) -(6.096e-05,-2.612e-03) -(-5.642e-05,-5.921e-03) -(-7.597e-04,-1.359e-02) -(-3.165e-03,-2.857e-02) -(-5.604e-03,-4.013e-02) -(-3.165e-03,-2.857e-02) -(-7.597e-04,-1.359e-02) -(-5.642e-05,-5.921e-03) -(6.096e-05,-2.612e-03) -(5.682e-05,-1.201e-03) -(4.386e-05,-5.834e-04) -(2.845e-05,6.499e-04) -(9.745e-05,1.256e-03) -(2.435e-04,2.497e-03) -(7.035e-04,5.060e-03) -(2.109e-03,9.929e-03) -(4.964e-03,1.690e-02) -(6.970e-03,2.092e-02) -(4.964e-03,1.690e-02) -(2.109e-03,9.929e-03) -(7.035e-04,5.060e-03) -(2.435e-04,2.497e-03) -(9.745e-05,1.256e-03) -(2.845e-05,6.499e-04) -(-9.632e-05,9.439e-04) -(-2.220e-05,1.717e-03) -(2.187e-04,3.152e-03) -(8.115e-04,5.597e-03) -(1.957e-03,9.043e-03) -(3.411e-03,1.246e-02) -(4.142e-03,1.394e-02) -(3.411e-03,1.246e-02) -(1.957e-03,9.043e-03) -(8.115e-04,5.597e-03) -(2.187e-04,3.152e-03) -(-2.220e-05,1.717e-03) -(-9.632e-05,9.439e-04) -(-1.596e-04,9.586e-04) -(3.010e-05,1.545e-03) -(3.943e-04,2.374e-03) -(7.996e-04,3.326e-03) -(1.050e-03,4.088e-03) -(1.113e-03,4.372e-03) -(1.050e-03,4.088e-03) -(7.996e-04,3.326e-03) -(3.943e-04,2.374e-03) -(3.010e-05,1.545e-03) -(-1.596e-04,9.586e-04) -(-1.024e-04,6.431e-05) -(2.038e-05,-3.717e-05) -(1.038e-04,-1.147e-04) -(8.771e-05,-1.197e-04) -(5.458e-05,-1.009e-04) -(8.772e-05,-1.197e-04) -(1.038e-04,-1.147e-04) -(2.038e-05,-3.717e-05) -(-1.024e-04,6.431e-05) -(-8.197e-05,-8.423e-04) -(-6.292e-05,-1.106e-03) -(-3.181e-05,-1.258e-03) -(-1.709e-05,-1.304e-03) -(-3.181e-05,-1.258e-03) -(-6.292e-05,-1.106e-03) -(-8.197e-05,-8.423e-04) -(6.214e-05,-1.121e-03) -(1.389e-03,2.150e-03) -(2.317e-03,2.248e-03) -(2.994e-03,2.953e-03) -(3.436e-03,3.474e-03) -(3.589e-03,3.669e-03) -(3.436e-03,3.474e-03) -(2.994e-03,2.953e-03) -(2.317e-03,2.248e-03) -(2.638e-03,1.352e-03) -(4.170e-03,2.016e-03) -(5.812e-03,2.911e-03) -(7.062e-03,3.822e-03) -(7.524e-03,4.227e-03) -(7.062e-03,3.822e-03) -(5.812e-03,2.911e-03) -(4.170e-03,2.016e-03) -(2.638e-03,1.352e-03) -(1.832e-03,-1.999e-04) -(3.371e-03,-5.681e-04) -(5.835e-03,-1.089e-03) -(9.242e-03,-1.394e-03) -(1.271e-02,-1.200e-03) -(1.428e-02,-9.690e-04) -(1.271e-02,-1.200e-03) -(9.242e-03,-1.394e-03) -(5.835e-03,-1.089e-03) -(3.371e-03,-5.681e-04) -(1.832e-03,-1.999e-04) -(8.177e-04,-1.282e-03) -(1.644e-03,-2.500e-03) -(3.180e-03,-4.865e-03) -(6.226e-03,-9.096e-03) -(1.206e-02,-1.549e-02) -(2.020e-02,-2.238e-02) -(2.464e-02,-2.555e-02) -(2.020e-02,-2.238e-02) -(1.206e-02,-1.549e-02) -(6.226e-03,-9.096e-03) -(3.181e-03,-4.865e-03) -(1.644e-03,-2.500e-03) -(8.177e-04,-1.282e-03) -(4.650e-04,-2.621e-03) -(9.831e-04,-5.162e-03) -(2.017e-03,-1.036e-02) -(4.585e-03,-2.143e-02) -(1.134e-02,-4.397e-02) -(2.441e-02,-7.900e-02) -(3.340e-02,-1.003e-01) -(2.441e-02,-7.900e-02) -(1.134e-02,-4.397e-02) -(4.585e-03,-2.143e-02) -(2.017e-03,-1.036e-02) -(9.831e-04,-5.162e-03) -(4.650e-04,-2.621e-03) -(1.228e-04,-3.104e-03) -(2.857e-04,-6.273e-03) -(6.754e-04,-1.320e-02) -(1.692e-03,-3.011e-02) -(4.518e-03,-7.326e-02) -(1.136e-02,-1.669e-01) -(1.742e-02,-2.437e-01) -(1.136e-02,-1.669e-01) -(4.518e-03,-7.326e-02) -(1.692e-03,-3.011e-02) -(6.754e-04,-1.320e-02) -(2.856e-04,-6.273e-03) -(1.228e-04,-3.104e-03) -(2.462e-03,1.085e-03) -(4.952e-03,2.100e-03) -(1.021e-02,4.269e-03) -(2.195e-02,8.621e-03) -(4.755e-02,1.614e-02) -(9.133e-02,2.551e-02) -(1.203e-01,3.026e-02) -(9.133e-02,2.551e-02) -(4.755e-02,1.614e-02) -(2.195e-02,8.621e-03) -(1.021e-02,4.269e-03) -(4.952e-03,2.100e-03) -(2.462e-03,1.085e-03) -(1.554e-03,8.499e-04) -(3.118e-03,1.521e-03) -(6.414e-03,2.824e-03) -(1.335e-02,5.184e-03) -(2.678e-02,8.705e-03) -(4.650e-02,1.221e-02) -(5.810e-02,1.356e-02) -(4.650e-02,1.221e-02) -(2.678e-02,8.705e-03) -(1.335e-02,5.184e-03) -(6.414e-03,2.824e-03) -(3.118e-03,1.521e-03) -(1.554e-03,8.499e-04) -(5.100e-04,4.349e-04) -(9.861e-04,7.109e-04) -(1.928e-03,1.150e-03) -(3.687e-03,1.863e-03) -(6.503e-03,2.943e-03) -(9.738e-03,4.191e-03) -(1.131e-02,4.806e-03) -(9.738e-03,4.191e-03) -(6.503e-03,2.943e-03) -(3.687e-03,1.863e-03) -(1.928e-03,1.150e-03) -(9.861e-04,7.109e-04) -(5.100e-04,4.349e-04) -(-6.365e-05,-3.934e-05) -(-1.292e-04,-5.495e-05) -(-2.634e-04,-7.484e-05) -(-4.736e-04,-8.591e-05) 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-(3.494e-02,3.134e-02) -(2.102e-02,1.817e-02) -(1.093e-02,9.163e-03) -(5.552e-03,4.618e-03) -(2.850e-03,2.386e-03) -(1.450e-03,1.213e-03) -(2.462e-03,1.188e-03) -(4.875e-03,2.367e-03) -(9.768e-03,4.823e-03) -(2.044e-02,9.993e-03) -(4.331e-02,2.018e-02) -(8.089e-02,3.554e-02) -(1.046e-01,4.475e-02) -(8.089e-02,3.554e-02) -(4.331e-02,2.018e-02) -(2.044e-02,9.993e-03) -(9.768e-03,4.823e-03) -(4.875e-03,2.367e-03) -(2.462e-03,1.188e-03) -(-9.349e-04,1.395e-03) -(-1.801e-03,2.801e-03) -(-3.527e-03,5.541e-03) -(-6.530e-03,1.083e-02) -(-1.059e-02,2.021e-02) -(-1.417e-02,3.244e-02) -(-1.550e-02,3.890e-02) -(-1.417e-02,3.244e-02) -(-1.059e-02,2.021e-02) -(-6.530e-03,1.083e-02) -(-3.527e-03,5.541e-03) -(-1.801e-03,2.801e-03) -(-9.349e-04,1.395e-03) -(-1.027e-03,9.398e-04) -(-1.789e-03,1.949e-03) -(-3.162e-03,3.972e-03) -(-5.383e-03,7.693e-03) -(-8.185e-03,1.353e-02) -(-1.047e-02,2.011e-02) -(-1.127e-02,2.326e-02) -(-1.047e-02,2.011e-02) -(-8.185e-03,1.353e-02) -(-5.383e-03,7.693e-03) 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-(5.337e-04,5.724e-04) -(5.746e-04,5.959e-04) -(5.337e-04,5.724e-04) -(4.378e-04,5.017e-04) -(3.465e-04,3.938e-04) -(2.708e-04,2.804e-04) -(5.962e-04,8.479e-04) -(6.668e-04,9.481e-04) -(6.908e-04,9.798e-04) -(6.668e-04,9.481e-04) -(5.962e-04,8.479e-04) -(-7.716e-04,-2.179e-03) -(-7.909e-04,-2.590e-03) -(-7.743e-04,-2.745e-03) -(-7.909e-04,-2.590e-03) -(-7.716e-04,-2.179e-03) -(-9.685e-04,-1.788e-03) -(-1.551e-03,-2.605e-03) -(-2.127e-03,-3.631e-03) -(-2.512e-03,-4.611e-03) -(-2.636e-03,-5.034e-03) -(-2.512e-03,-4.611e-03) -(-2.127e-03,-3.631e-03) -(-1.551e-03,-2.605e-03) -(-9.685e-04,-1.788e-03) -(-8.315e-04,-1.237e-03) -(-1.542e-03,-1.852e-03) -(-2.644e-03,-2.744e-03) -(-4.120e-03,-4.048e-03) -(-5.576e-03,-5.478e-03) -(-6.213e-03,-6.144e-03) -(-5.576e-03,-5.478e-03) -(-4.120e-03,-4.048e-03) -(-2.644e-03,-2.744e-03) -(-1.542e-03,-1.852e-03) -(-8.315e-04,-1.237e-03) -(-1.081e-03,-4.964e-04) -(-2.045e-03,-6.709e-04) -(-3.755e-03,-8.914e-04) -(-6.609e-03,-1.220e-03) 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-(1.075e-02,-8.042e-06) -(5.581e-03,2.713e-05) -(2.875e-03,1.078e-04) -(1.444e-03,9.382e-05) -(7.510e-04,-2.198e-04) -(1.552e-03,-4.992e-04) -(2.994e-03,-1.037e-03) -(5.735e-03,-2.039e-03) -(1.070e-02,-3.746e-03) -(1.716e-02,-5.859e-03) -(2.051e-02,-6.924e-03) -(1.716e-02,-5.859e-03) -(1.070e-02,-3.746e-03) -(5.735e-03,-2.039e-03) -(2.994e-03,-1.037e-03) -(1.552e-03,-4.992e-04) -(7.510e-04,-2.198e-04) -(2.111e-04,-1.171e-03) -(6.188e-04,-2.061e-03) -(1.415e-03,-3.590e-03) -(2.778e-03,-6.120e-03) -(4.418e-03,-9.159e-03) -(5.218e-03,-1.065e-02) -(4.418e-03,-9.159e-03) -(2.778e-03,-6.120e-03) -(1.415e-03,-3.590e-03) -(6.188e-04,-2.061e-03) -(2.111e-04,-1.171e-03) -(-5.392e-04,-1.389e-03) -(-6.380e-04,-2.324e-03) -(-7.398e-04,-3.738e-03) -(-9.659e-04,-5.695e-03) -(-1.306e-03,-7.706e-03) -(-1.488e-03,-8.611e-03) -(-1.306e-03,-7.706e-03) -(-9.659e-04,-5.695e-03) -(-7.398e-04,-3.738e-03) -(-6.380e-04,-2.324e-03) -(-5.392e-04,-1.389e-03) -(-9.128e-04,-1.817e-03) -(-1.250e-03,-2.762e-03) 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-(1.977e-03,-2.025e-03) -(2.190e-03,-2.225e-03) -(1.977e-03,-2.025e-03) -(1.494e-03,-1.590e-03) -(1.006e-03,-1.169e-03) -(6.487e-04,-8.434e-04) -(4.105e-04,-5.933e-04) -(7.581e-04,-5.206e-04) -(1.374e-03,-7.238e-04) -(2.472e-03,-9.290e-04) -(4.256e-03,-1.141e-03) -(6.640e-03,-1.391e-03) -(8.875e-03,-1.677e-03) -(9.804e-03,-1.819e-03) -(8.875e-03,-1.677e-03) -(6.640e-03,-1.391e-03) -(4.256e-03,-1.141e-03) -(2.472e-03,-9.290e-04) -(1.374e-03,-7.238e-04) -(7.581e-04,-5.206e-04) -(1.358e-03,-3.050e-04) -(2.622e-03,-3.539e-04) -(5.066e-03,-3.235e-04) -(9.389e-03,-1.794e-05) -(1.578e-02,1.023e-03) -(2.249e-02,2.906e-03) -(2.552e-02,4.057e-03) -(2.249e-02,2.906e-03) -(1.578e-02,1.023e-03) -(9.389e-03,-1.794e-05) -(5.066e-03,-3.235e-04) -(2.622e-03,-3.539e-04) -(1.358e-03,-3.050e-04) -(-5.179e-04,2.640e-03) -(-1.108e-03,5.263e-03) -(-2.337e-03,1.082e-02) -(-5.480e-03,2.294e-02) -(-1.395e-02,4.824e-02) -(-3.129e-02,8.951e-02) -(-4.397e-02,1.160e-01) -(-3.129e-02,8.951e-02) 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-(1.562e-03,1.533e-03) -(8.549e-04,7.290e-04) -(2.060e-03,-1.857e-05) -(3.481e-03,2.954e-04) -(5.679e-03,7.967e-04) -(8.776e-03,1.256e-03) -(1.203e-02,1.450e-03) -(1.352e-02,1.461e-03) -(1.203e-02,1.450e-03) -(8.776e-03,1.256e-03) -(5.679e-03,7.967e-04) -(3.481e-03,2.954e-04) -(2.060e-03,-1.858e-05) -(2.883e-03,-8.461e-04) -(4.410e-03,-1.122e-03) -(6.125e-03,-1.604e-03) -(7.545e-03,-2.206e-03) -(8.104e-03,-2.503e-03) -(7.545e-03,-2.206e-03) -(6.125e-03,-1.604e-03) -(4.410e-03,-1.122e-03) -(2.883e-03,-8.461e-04) -(2.510e-03,-1.345e-03) -(3.243e-03,-1.789e-03) -(3.724e-03,-2.174e-03) -(3.885e-03,-2.333e-03) -(3.724e-03,-2.174e-03) -(3.243e-03,-1.789e-03) -(2.510e-03,-1.345e-03) -(-9.829e-04,4.570e-05) -(-1.209e-03,8.061e-05) -(-1.345e-03,8.936e-05) -(-1.389e-03,8.644e-05) -(-1.345e-03,8.936e-05) -(-1.209e-03,8.061e-05) -(-9.829e-04,4.570e-05) -(-7.314e-04,-3.389e-04) -(-9.869e-04,-3.937e-04) -(-1.264e-03,-4.933e-04) -(-1.498e-03,-6.343e-04) -(-1.592e-03,-7.079e-04) 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-(8.777e-04,4.172e-04) -(8.295e-04,4.607e-04) -(1.421e-03,9.633e-04) -(2.461e-03,1.982e-03) -(4.127e-03,3.866e-03) -(6.300e-03,6.776e-03) -(8.275e-03,9.924e-03) -(9.068e-03,1.137e-02) -(8.275e-03,9.924e-03) -(6.300e-03,6.776e-03) -(4.127e-03,3.866e-03) -(2.461e-03,1.982e-03) -(1.421e-03,9.633e-04) -(8.295e-04,4.607e-04) -(5.169e-04,3.949e-04) -(9.743e-04,7.978e-04) -(1.909e-03,1.627e-03) -(3.749e-03,3.470e-03) -(6.940e-03,7.407e-03) -(1.103e-02,1.374e-02) -(1.318e-02,1.768e-02) -(1.103e-02,1.374e-02) -(6.940e-03,7.407e-03) -(3.749e-03,3.470e-03) -(1.909e-03,1.627e-03) -(9.743e-04,7.978e-04) -(5.169e-04,3.949e-04) -(-5.037e-04,-2.976e-04) -(-1.018e-03,-6.402e-04) -(-2.178e-03,-1.443e-03) -(-4.826e-03,-3.432e-03) -(-1.071e-02,-8.391e-03) -(-2.163e-02,-1.893e-02) -(-2.972e-02,-2.754e-02) -(-2.163e-02,-1.893e-02) -(-1.071e-02,-8.391e-03) -(-4.826e-03,-3.432e-03) -(-2.178e-03,-1.443e-03) -(-1.018e-03,-6.402e-04) -(-5.037e-04,-2.976e-04) -(1.522e-04,4.547e-04) -(2.291e-04,6.847e-04) -(4.400e-04,1.315e-03) -(1.289e-04,3.853e-04) -(-1.664e-03,-4.972e-03) -(-1.278e-02,-3.819e-02) -(-2.652e-02,-7.924e-02) -(2.849e-01,8.515e-01) -(-2.652e-02,-7.924e-02) -(-1.278e-02,-3.819e-02) -(-1.664e-03,-4.972e-03) -(1.289e-04,3.853e-04) -(4.400e-04,1.315e-03) -(2.291e-04,6.847e-04) -(1.522e-04,4.547e-04) -(2.759e-04,3.192e-04) -(4.976e-04,4.840e-04) -(1.015e-03,6.773e-04) -(6.432e-04,1.208e-04) -(-3.270e-03,-2.688e-03) -(-2.286e-02,-1.472e-02) -(-6.400e-02,-4.691e-02) -(-4.630e-02,-7.378e-02) -(-6.400e-02,-4.691e-02) -(-2.286e-02,-1.472e-02) -(-3.270e-03,-2.688e-03) -(6.432e-04,1.208e-04) -(1.015e-03,6.773e-04) -(4.976e-04,4.840e-04) -(2.759e-04,3.192e-04) -(6.375e-04,1.952e-04) -(1.025e-03,-1.757e-05) -(1.024e-03,-3.584e-04) -(-1.281e-03,-7.320e-04) -(-9.049e-03,-1.729e-03) -(-2.459e-02,-9.456e-03) -(-3.598e-02,-2.111e-02) -(-2.459e-02,-9.456e-03) -(-9.049e-03,-1.729e-03) -(-1.281e-03,-7.320e-04) -(1.024e-03,-3.584e-04) -(1.025e-03,-1.757e-05) -(6.374e-04,1.952e-04) -(5.835e-04,-7.219e-05) -(7.840e-04,-3.150e-04) -(9.478e-04,-6.183e-04) -(7.123e-04,-4.947e-04) -(-9.110e-04,2.548e-04) -(-4.202e-03,6.062e-04) -(-6.190e-03,3.016e-04) -(-4.202e-03,6.062e-04) -(-9.110e-04,2.548e-04) -(7.123e-04,-4.947e-04) -(9.478e-04,-6.183e-04) -(7.840e-04,-3.150e-04) -(5.835e-04,-7.220e-05) -(5.386e-04,-3.967e-04) -(6.769e-04,-6.017e-04) -(9.541e-04,-7.244e-04) -(1.128e-03,-4.542e-04) -(7.155e-04,2.797e-04) -(2.860e-04,7.484e-04) -(7.155e-04,2.797e-04) -(1.128e-03,-4.542e-04) -(9.541e-04,-7.244e-04) -(6.769e-04,-6.017e-04) -(5.386e-04,-3.967e-04) -(2.823e-04,-3.520e-04) -(3.558e-04,-4.999e-04) -(4.733e-04,-6.693e-04) -(7.560e-04,-7.467e-04) -(1.080e-03,-6.088e-04) -(1.245e-03,-4.962e-04) -(1.080e-03,-6.088e-04) -(7.560e-04,-7.467e-04) -(4.733e-04,-6.693e-04) -(3.558e-04,-4.999e-04) -(2.823e-04,-3.520e-04) -(8.816e-05,-4.830e-04) -(1.467e-04,-6.371e-04) -(2.542e-04,-7.085e-04) -(3.287e-04,-7.387e-04) -(2.542e-04,-7.085e-04) -(1.467e-04,-6.371e-04) -(8.816e-05,-4.830e-04) -(-1.320e-04,-4.706e-04) -(-9.314e-05,-5.406e-04) -(-1.320e-04,-4.706e-04) -(-1.778e-04,-4.553e-04) -(-2.510e-04,-4.878e-04) -(-1.778e-04,-4.553e-04) -(-3.611e-04,-3.327e-04) -(-5.006e-04,-4.205e-04) -(-6.294e-04,-4.128e-04) -(-7.071e-04,-3.921e-04) -(-6.294e-04,-4.128e-04) -(-5.006e-04,-4.205e-04) -(-3.611e-04,-3.327e-04) -(-4.373e-04,-1.112e-04) -(-5.850e-04,-1.851e-04) -(-7.807e-04,-2.496e-04) -(-1.053e-03,-1.413e-04) -(-1.229e-03,1.637e-04) -(-1.293e-03,3.530e-04) -(-1.229e-03,1.637e-04) -(-1.053e-03,-1.413e-04) -(-7.807e-04,-2.496e-04) -(-5.850e-04,-1.851e-04) -(-4.373e-04,-1.112e-04) -(-6.688e-04,7.383e-06) -(-9.027e-04,-7.314e-05) -(-1.198e-03,-4.317e-06) -(-1.174e-03,3.162e-04) -(-4.029e-04,6.540e-04) -(2.222e-04,7.698e-04) -(-4.029e-04,6.540e-04) -(-1.174e-03,3.163e-04) -(-1.198e-03,-4.316e-06) -(-9.027e-04,-7.314e-05) -(-6.688e-04,7.383e-06) -(-5.094e-04,2.935e-04) -(-8.156e-04,2.202e-04) -(-1.129e-03,7.663e-05) -(-8.665e-04,3.357e-05) -(8.811e-04,-3.449e-04) -(3.721e-03,-2.045e-03) -(5.125e-03,-3.484e-03) -(3.721e-03,-2.045e-03) -(8.811e-04,-3.449e-04) -(-8.665e-04,3.357e-05) -(-1.129e-03,7.663e-05) -(-8.156e-04,2.202e-04) -(-5.094e-04,2.935e-04) -(-3.916e-04,5.395e-04) -(-8.289e-04,6.027e-04) -(-1.034e-03,3.303e-04) -(5.824e-04,-1.356e-03) -(6.186e-03,-6.827e-03) -(1.394e-02,-2.235e-02) -(1.602e-02,-3.851e-02) -(1.394e-02,-2.235e-02) -(6.186e-03,-6.827e-03) -(5.824e-04,-1.356e-03) -(-1.034e-03,3.303e-04) -(-8.289e-04,6.027e-04) -(-3.916e-04,5.395e-04) -(-2.824e-05,4.210e-04) -(-1.061e-04,6.860e-04) -(-4.032e-04,1.152e-03) -(-4.410e-04,4.835e-04) -(9.938e-04,-4.115e-03) -(9.397e-03,-2.551e-02) -(2.288e-02,-7.598e-02) -(-7.422e-03,-8.679e-02) -(2.288e-02,-7.598e-02) -(9.397e-03,-2.551e-02) -(9.938e-04,-4.115e-03) -(-4.410e-04,4.835e-04) -(-4.032e-04,1.152e-03) -(-1.061e-04,6.860e-04) -(-2.824e-05,4.210e-04) -(-4.166e-04,3.529e-05) -(-6.912e-04,1.025e-04) -(-1.188e-03,3.418e-04) -(-5.091e-04,3.023e-04) -(4.373e-03,-9.879e-04) -(2.718e-02,-8.090e-03) -(7.993e-02,-1.745e-02) -(8.692e-02,1.403e-02) -(7.993e-02,-1.745e-02) -(2.718e-02,-8.090e-03) -(4.373e-03,-9.879e-04) -(-5.091e-04,3.023e-04) -(-1.188e-03,3.418e-04) -(-6.912e-04,1.025e-04) -(-4.166e-04,3.529e-05) -(-5.219e-04,3.753e-04) -(-6.708e-04,8.338e-04) -(-1.601e-04,7.432e-04) -(2.225e-03,-2.152e-03) -(1.104e-02,-1.487e-02) -(3.816e-02,-4.063e-02) -(6.992e-02,-4.917e-02) -(3.816e-02,-4.063e-02) -(1.104e-02,-1.487e-02) -(2.225e-03,-2.152e-03) -(-1.601e-04,7.432e-04) -(-6.708e-04,8.338e-04) -(-5.219e-04,3.753e-04) -(-2.993e-04,5.518e-04) -(-1.285e-04,8.461e-04) -(2.411e-04,8.759e-04) -(7.118e-04,-7.572e-04) -(1.728e-03,-6.509e-03) -(7.639e-03,-1.868e-02) -(1.486e-02,-2.757e-02) -(7.639e-03,-1.868e-02) -(1.728e-03,-6.509e-03) -(7.118e-04,-7.572e-04) -(2.411e-04,8.759e-04) -(-1.285e-04,8.461e-04) -(-2.993e-04,5.518e-04) -(-4.001e-05,5.577e-04) -(1.318e-04,7.037e-04) -(4.094e-04,8.275e-04) -(4.610e-04,6.863e-04) -(7.504e-05,-6.493e-04) -(-2.564e-04,-3.692e-03) -(-1.644e-04,-5.820e-03) -(-2.564e-04,-3.692e-03) -(7.504e-05,-6.493e-04) -(4.610e-04,6.863e-04) -(4.094e-04,8.275e-04) -(1.318e-04,7.037e-04) -(-4.001e-05,5.577e-04) -(2.438e-04,5.467e-04) -(4.264e-04,6.675e-04) -(5.992e-04,9.013e-04) -(4.388e-04,1.052e-03) -(-1.619e-04,7.746e-04) -(-6.264e-04,4.597e-04) -(-1.619e-04,7.746e-04) -(4.388e-04,1.052e-03) -(5.992e-04,9.013e-04) -(4.264e-04,6.675e-04) -(2.438e-04,5.467e-04) -(3.800e-04,4.119e-04) -(5.667e-04,5.463e-04) -(6.578e-04,8.085e-04) -(5.614e-04,1.122e-03) -(4.589e-04,1.277e-03) -(5.614e-04,1.122e-03) -(6.578e-04,8.085e-04) -(5.667e-04,5.463e-04) -(3.800e-04,4.119e-04) -(4.482e-04,2.009e-04) -(5.751e-04,2.575e-04) -(6.626e-04,3.655e-04) -(7.304e-04,4.487e-04) -(6.626e-04,3.655e-04) -(5.751e-04,2.574e-04) -(4.482e-04,2.009e-04) -(5.196e-04,-3.061e-05) -(4.896e-04,-9.702e-05) -(4.111e-04,-2.748e-04) -(4.751e-04,-3.860e-04) -(4.495e-04,-4.934e-04) -(4.550e-04,-5.492e-04) -(4.495e-04,-4.934e-04) -(4.751e-04,-3.860e-04) -(4.111e-04,-2.748e-04) -(2.881e-04,-4.896e-04) -(3.596e-04,-7.169e-04) -(2.567e-04,-9.446e-04) -(-2.443e-05,-1.053e-03) -(-1.745e-04,-1.028e-03) -(-2.443e-05,-1.053e-03) -(2.567e-04,-9.446e-04) -(3.596e-04,-7.169e-04) -(2.881e-04,-4.896e-04) -(8.785e-05,-6.559e-04) -(1.985e-04,-9.089e-04) -(6.853e-05,-1.176e-03) -(-3.213e-04,-1.129e-03) -(-6.846e-04,-5.282e-04) -(-7.740e-04,-3.017e-05) -(-6.846e-04,-5.282e-04) -(-3.213e-04,-1.129e-03) -(6.853e-05,-1.176e-03) -(1.985e-04,-9.089e-04) -(8.785e-05,-6.559e-04) -(-1.900e-04,-5.551e-04) -(-1.260e-04,-9.028e-04) -(-2.416e-05,-1.227e-03) -(-1.163e-04,-9.337e-04) -(4.187e-05,7.125e-04) -(1.214e-03,2.951e-03) -(2.275e-03,3.993e-03) -(1.214e-03,2.951e-03) -(4.187e-05,7.125e-04) -(-1.163e-04,-9.337e-04) -(-2.416e-05,-1.227e-03) -(-1.260e-04,-9.028e-04) -(-1.900e-04,-5.551e-04) -(-4.620e-04,-4.818e-04) -(-5.703e-04,-9.459e-04) -(-4.021e-04,-1.110e-03) -(1.067e-03,4.730e-04) -(5.706e-03,5.375e-03) -(1.595e-02,1.115e-02) -(2.406e-02,1.221e-02) -(1.595e-02,1.115e-02) -(5.706e-03,5.375e-03) -(1.067e-03,4.730e-04) -(-4.021e-04,-1.110e-03) -(-5.703e-04,-9.459e-04) -(-4.620e-04,-4.818e-04) -(-6.222e-04,-2.219e-04) -(-1.093e-03,-4.696e-04) -(-6.219e-04,-3.996e-04) -(3.657e-03,1.022e-03) -(2.074e-02,6.895e-03) -(5.788e-02,1.623e-02) -(7.838e-02,1.402e-02) -(5.788e-02,1.623e-02) -(2.074e-02,6.895e-03) -(3.657e-03,1.022e-03) -(-6.219e-04,-3.996e-04) -(-1.093e-03,-4.696e-04) -(-6.222e-04,-2.219e-04) -(1.275e-05,-6.645e-04) -(-2.479e-04,-1.039e-03) -(-4.847e-04,-9.373e-04) -(-2.599e-04,1.736e-03) -(3.141e-04,1.048e-02) -(-3.927e-03,2.729e-02) -(-1.265e-02,3.943e-02) -(-3.927e-03,2.729e-02) -(3.141e-04,1.048e-02) -(-2.600e-04,1.736e-03) -(-4.847e-04,-9.373e-04) -(-2.479e-04,-1.039e-03) -(1.275e-05,-6.645e-04) -(-2.647e-04,-5.732e-04) -(-6.386e-04,-6.730e-04) -(-9.005e-04,-4.652e-04) -(1.265e-04,9.135e-04) -(3.773e-03,5.330e-03) -(8.141e-03,1.687e-02) -(8.701e-03,2.700e-02) -(8.141e-03,1.687e-02) -(3.773e-03,5.330e-03) -(1.265e-04,9.135e-04) -(-9.005e-04,-4.652e-04) -(-6.386e-04,-6.730e-04) -(-2.647e-04,-5.732e-04) -(-4.442e-04,-3.679e-04) -(-6.743e-04,-2.626e-04) -(-8.967e-04,-3.469e-05) -(-3.636e-04,3.479e-04) -(1.932e-03,1.310e-03) -(6.633e-03,4.435e-03) -(9.556e-03,7.287e-03) -(6.633e-03,4.435e-03) -(1.932e-03,1.310e-03) -(-3.636e-04,3.479e-04) -(-8.967e-04,-3.468e-05) -(-6.743e-04,-2.626e-04) -(-4.442e-04,-3.679e-04) -(-4.900e-04,-1.353e-04) -(-6.249e-04,-4.334e-05) -(-7.756e-04,1.808e-04) -(-8.759e-04,3.318e-04) -(-3.135e-04,3.202e-04) -(1.340e-03,1.940e-04) -(2.511e-03,1.636e-04) -(1.340e-03,1.940e-04) -(-3.135e-04,3.202e-04) -(-8.759e-04,3.319e-04) -(-7.756e-04,1.808e-04) -(-6.249e-04,-4.334e-05) -(-4.900e-04,-1.353e-04) -(-5.461e-04,1.194e-04) -(-6.540e-04,2.521e-04) -(-8.479e-04,4.573e-04) -(-1.060e-03,4.582e-04) -(-1.040e-03,1.042e-04) -(-9.700e-04,-1.807e-04) -(-1.040e-03,1.042e-04) -(-1.060e-03,4.582e-04) -(-8.479e-04,4.573e-04) -(-6.540e-04,2.521e-04) -(-5.461e-04,1.194e-04) -(-4.647e-04,2.867e-04) -(-5.673e-04,4.437e-04) -(-7.528e-04,5.619e-04) -(-1.044e-03,5.641e-04) -(-1.175e-03,5.109e-04) -(-1.044e-03,5.641e-04) -(-7.528e-04,5.619e-04) -(-5.673e-04,4.437e-04) -(-4.647e-04,2.867e-04) -(-2.660e-04,3.724e-04) -(-3.374e-04,5.041e-04) -(-4.389e-04,6.191e-04) -(-4.962e-04,6.745e-04) -(-4.389e-04,6.191e-04) -(-3.374e-04,5.041e-04) -(-2.660e-04,3.724e-04) -(1.767e-04,4.232e-04) -(2.617e-04,5.012e-04) -(3.502e-04,5.046e-04) -(3.893e-04,4.878e-04) -(3.502e-04,5.046e-04) -(2.617e-04,5.012e-04) -(1.767e-04,4.232e-04) -(4.238e-04,3.730e-04) -(6.118e-04,4.229e-04) -(7.879e-04,3.311e-04) -(8.785e-04,1.640e-04) -(8.486e-04,6.690e-05) -(8.785e-04,1.640e-04) -(7.879e-04,3.311e-04) -(6.118e-04,4.229e-04) -(4.238e-04,3.730e-04) -(6.169e-04,1.761e-04) -(8.589e-04,2.601e-04) -(1.113e-03,1.026e-04) -(1.165e-03,-2.502e-04) -(8.897e-04,-5.559e-04) -(6.879e-04,-6.432e-04) -(8.897e-04,-5.560e-04) -(1.165e-03,-2.502e-04) -(1.113e-03,1.026e-04) -(8.589e-04,2.601e-04) -(6.169e-04,1.761e-04) -(5.402e-04,-1.035e-04) -(9.106e-04,-7.259e-05) -(1.234e-03,-6.833e-05) -(1.117e-03,-2.846e-04) -(1.497e-04,-4.728e-04) -(-1.069e-03,-2.827e-04) -(-1.586e-03,5.740e-05) -(-1.069e-03,-2.827e-04) -(1.497e-04,-4.728e-04) -(1.117e-03,-2.846e-04) -(1.234e-03,-6.833e-05) -(9.106e-04,-7.259e-05) -(5.402e-04,-1.035e-04) -(5.202e-04,-3.627e-04) -(9.205e-04,-5.385e-04) -(1.139e-03,-6.061e-04) -(1.686e-04,2.450e-05) -(-2.685e-03,1.951e-03) -(-5.853e-03,4.872e-03) -(-6.843e-03,6.450e-03) -(-5.853e-03,4.872e-03) -(-2.685e-03,1.951e-03) -(1.686e-04,2.450e-05) -(1.139e-03,-6.061e-04) -(9.205e-04,-5.385e-04) -(5.202e-04,-3.627e-04) -(3.224e-04,-5.854e-04) -(4.616e-04,-1.008e-03) -(4.038e-04,-9.910e-04) -(-6.623e-04,1.251e-03) -(-4.084e-03,8.074e-03) -(-1.052e-02,1.791e-02) -(-1.504e-02,2.245e-02) -(-1.052e-02,1.791e-02) -(-4.084e-03,8.074e-03) -(-6.623e-04,1.251e-03) -(4.038e-04,-9.910e-04) -(4.616e-04,-1.008e-03) -(3.224e-04,-5.854e-04) -(5.780e-04,1.336e-04) -(9.298e-04,1.201e-05) -(1.205e-03,-1.217e-04) -(6.865e-04,-2.433e-05) -(-1.531e-03,1.319e-05) -(-4.536e-03,-1.096e-03) -(-5.766e-03,-2.232e-03) -(-4.536e-03,-1.096e-03) -(-1.531e-03,1.319e-05) -(6.864e-04,-2.433e-05) -(1.205e-03,-1.217e-04) -(9.298e-04,1.200e-05) -(5.780e-04,1.336e-04) -(5.641e-04,-1.278e-04) -(7.277e-04,-3.543e-04) -(8.759e-04,-6.270e-04) -(8.051e-04,-5.146e-04) -(-3.272e-04,3.108e-04) -(-2.884e-03,1.051e-03) -(-4.657e-03,1.202e-03) -(-2.884e-03,1.051e-03) -(-3.272e-04,3.108e-04) -(8.051e-04,-5.146e-04) -(8.759e-04,-6.270e-04) -(7.277e-04,-3.543e-04) -(5.641e-04,-1.278e-04) -(4.107e-04,-3.086e-04) -(4.489e-04,-5.026e-04) -(4.438e-04,-7.660e-04) -(5.369e-04,-8.975e-04) -(3.769e-04,-3.822e-04) -(-3.605e-04,9.685e-04) -(-1.021e-03,1.838e-03) -(-3.605e-04,9.685e-04) -(3.769e-04,-3.822e-04) -(5.369e-04,-8.975e-04) -(4.438e-04,-7.660e-04) -(4.489e-04,-5.026e-04) -(4.107e-04,-3.086e-04) -(2.205e-04,-5.249e-04) -(1.466e-04,-7.123e-04) -(9.957e-05,-1.003e-03) -(1.982e-04,-1.070e-03) -(4.284e-04,-6.403e-04) -(5.792e-04,-2.523e-04) -(4.284e-04,-6.403e-04) -(1.982e-04,-1.070e-03) -(9.957e-05,-1.003e-03) -(1.466e-04,-7.123e-04) -(2.205e-04,-5.249e-04) -(1.604e-05,-4.966e-04) -(-4.813e-05,-6.327e-04) -(-1.830e-04,-8.287e-04) -(-1.864e-04,-1.104e-03) -(3.526e-06,-1.286e-03) -(1.671e-04,-1.358e-03) -(3.525e-06,-1.286e-03) -(-1.864e-04,-1.104e-03) -(-1.830e-04,-8.287e-04) -(-4.813e-05,-6.327e-04) -(1.604e-05,-4.966e-04) -(-1.712e-04,-4.673e-04) -(-2.710e-04,-5.805e-04) -(-3.961e-04,-7.627e-04) -(-4.383e-04,-9.950e-04) -(-4.389e-04,-1.107e-03) -(-4.383e-04,-9.950e-04) -(-3.961e-04,-7.627e-04) -(-2.710e-04,-5.805e-04) -(-1.712e-04,-4.673e-04) -(-3.891e-04,-3.731e-04) -(-4.973e-04,-4.773e-04) -(-5.487e-04,-5.051e-04) -(-4.973e-04,-4.773e-04) -(-3.891e-04,-3.731e-04) -(-4.895e-04,1.325e-04) -(-5.242e-04,1.745e-04) -(-5.150e-04,1.935e-04) -(-5.242e-04,1.745e-04) -(-4.895e-04,1.325e-04) 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-(4.177e-04,9.003e-04) -(2.383e-04,5.172e-04) -(4.660e-04,3.871e-04) -(8.329e-04,5.591e-04) -(1.091e-03,6.911e-04) -(5.469e-04,5.260e-04) -(-1.306e-03,-4.569e-04) -(-3.047e-03,-2.105e-03) -(-3.481e-03,-2.993e-03) -(-3.047e-03,-2.105e-03) -(-1.306e-03,-4.569e-04) -(5.469e-04,5.260e-04) -(1.091e-03,6.911e-04) -(8.329e-04,5.591e-04) -(4.660e-04,3.871e-04) -(-2.512e-04,6.851e-04) -(-3.239e-04,9.432e-04) -(-6.052e-04,1.023e-03) -(-9.308e-04,6.526e-04) -(-8.152e-04,-2.296e-04) -(-5.413e-04,-7.335e-04) -(-8.152e-04,-2.296e-04) -(-9.308e-04,6.526e-04) -(-6.052e-04,1.023e-03) -(-3.239e-04,9.432e-04) -(-2.512e-04,6.851e-04) -(3.472e-05,6.266e-04) -(1.283e-04,8.615e-04) -(3.439e-05,1.155e-03) -(-3.335e-04,1.172e-03) -(-7.586e-04,6.256e-04) -(-9.373e-04,1.494e-04) -(-7.586e-04,6.256e-04) -(-3.335e-04,1.172e-03) -(3.439e-05,1.155e-03) -(1.283e-04,8.615e-04) -(3.473e-05,6.266e-04) -(2.397e-04,5.076e-04) -(3.748e-04,6.296e-04) -(5.093e-04,8.844e-04) -(4.209e-04,1.175e-03) -(-4.433e-05,1.237e-03) 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-(4.046e-04,-3.444e-04) -(5.641e-04,-3.593e-04) -(6.329e-04,-2.931e-04) -(6.478e-04,-2.485e-04) -(6.329e-04,-2.931e-04) -(5.641e-04,-3.593e-04) -(4.046e-04,-3.444e-04) -(1.913e-04,-4.496e-04) -(2.844e-04,-5.364e-04) -(3.986e-04,-5.408e-04) -(4.626e-04,-5.588e-04) -(3.986e-04,-5.408e-04) -(2.844e-04,-5.364e-04) -(1.913e-04,-4.496e-04) -(-1.325e-05,-4.152e-04) -(3.324e-06,-5.498e-04) -(6.299e-05,-6.565e-04) -(1.051e-04,-7.140e-04) -(6.299e-05,-6.565e-04) -(3.323e-06,-5.498e-04) -(-1.325e-05,-4.152e-04) -(-2.090e-04,-3.971e-04) -(-2.333e-04,-5.214e-04) -(-2.470e-04,-5.618e-04) -(-2.333e-04,-5.214e-04) -(-2.090e-04,-3.971e-04) -(3.916e-04,2.649e-04) -(4.178e-04,2.866e-04) -(4.099e-04,2.864e-04) -(4.178e-04,2.866e-04) -(3.916e-04,2.649e-04) -(5.298e-04,7.728e-05) -(5.947e-04,1.538e-04) -(6.100e-04,1.739e-04) -(6.060e-04,1.896e-04) -(6.100e-04,1.739e-04) -(5.947e-04,1.538e-04) -(5.298e-04,7.728e-05) -(5.617e-04,-1.379e-04) -(6.766e-04,-8.570e-05) -(6.845e-04,-9.504e-06) 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-(2.665e-04,-1.081e-03) -(1.470e-04,-5.444e-04) -(5.988e-05,-2.527e-04) -(2.924e-06,-4.279e-04) -(-1.937e-05,-7.254e-04) -(7.325e-04,-2.752e-03) -(3.452e-03,-9.238e-03) -(1.210e-02,-3.094e-02) -(2.136e-02,-1.085e-01) -(-4.508e-02,-2.641e-01) -(2.137e-02,-1.085e-01) -(1.210e-02,-3.094e-02) -(3.453e-03,-9.238e-03) -(7.329e-04,-2.752e-03) -(-1.916e-05,-7.252e-04) -(3.027e-06,-4.278e-04) -(5.990e-05,-2.527e-04) -(5.000e-05,9.896e-05) -(-1.434e-05,2.429e-04) -(-1.427e-04,5.164e-04) -(8.993e-04,3.397e-04) -(3.657e-03,-1.045e-03) -(9.318e-03,-6.276e-03) -(-6.120e-02,-8.814e-03) -(-5.196e-01,5.996e-02) -(-6.121e-02,-8.815e-03) -(9.316e-03,-6.275e-03) -(3.656e-03,-1.044e-03) -(8.990e-04,3.403e-04) -(-1.428e-04,5.166e-04) -(-1.441e-05,2.429e-04) -(4.998e-05,9.901e-05) -(1.804e-04,6.794e-05) -(2.931e-04,1.442e-04) -(5.601e-04,-9.702e-04) -(5.328e-04,-4.982e-03) -(-1.925e-03,-1.443e-02) -(-1.935e-02,-1.510e-02) -(-5.019e-02,2.343e-02) -(-1.936e-02,-1.510e-02) -(-1.926e-03,-1.443e-02) -(5.326e-04,-4.981e-03) -(5.601e-04,-9.697e-04) -(2.931e-04,1.445e-04) -(1.804e-04,6.808e-05) -(2.908e-04,-2.244e-04) -(5.341e-04,-4.950e-04) -(2.524e-04,-1.305e-03) -(-1.046e-03,-3.559e-03) -(-2.673e-03,-6.932e-03) -(1.122e-03,-9.790e-03) -(8.552e-03,-1.076e-02) -(1.121e-03,-9.788e-03) -(-2.673e-03,-6.931e-03) -(-1.046e-03,-3.558e-03) -(2.525e-04,-1.305e-03) -(5.342e-04,-4.948e-04) -(2.908e-04,-2.244e-04) -(1.971e-04,-3.867e-04) -(2.999e-04,-6.999e-04) -(1.364e-04,-9.100e-04) -(-4.646e-04,-1.060e-03) -(-6.769e-04,-1.999e-03) -(7.493e-04,-4.304e-03) -(2.161e-03,-5.923e-03) -(7.495e-04,-4.303e-03) -(-6.767e-04,-1.999e-03) -(-4.644e-04,-1.060e-03) -(1.365e-04,-9.099e-04) -(3.000e-04,-6.998e-04) -(1.972e-04,-3.867e-04) -(1.670e-05,-4.372e-04) -(6.041e-05,-4.053e-04) -(1.825e-04,-1.751e-04) -(2.018e-04,-3.225e-04) -(-5.824e-05,-1.386e-03) -(-3.121e-04,-2.163e-03) -(-5.803e-05,-1.386e-03) -(2.020e-04,-3.225e-04) -(1.826e-04,-1.751e-04) -(6.047e-05,-4.053e-04) -(1.675e-05,-4.372e-04) -(-2.063e-05,-1.123e-04) -(1.662e-04,-9.467e-05) -(1.083e-04,-6.623e-05) -(-3.114e-04,-6.562e-05) -(-6.087e-04,-7.100e-05) -(-3.113e-04,-6.566e-05) -(1.084e-04,-6.626e-05) -(1.663e-04,-9.465e-05) -(-2.059e-05,-1.123e-04) -(-3.554e-05,-7.562e-05) -(-8.270e-05,-2.397e-05) -(-2.688e-04,1.595e-04) -(-3.558e-04,2.824e-04) -(-2.688e-04,1.595e-04) -(-8.268e-05,-2.401e-05) -(-3.547e-05,-7.565e-05) -(-1.155e-04,2.393e-04) -(-3.690e-04,-2.329e-04) -(-1.650e-04,-1.150e-04) -(-2.937e-04,-1.179e-04) -(-6.108e-04,-3.908e-05) -(-7.796e-04,-4.409e-06) -(-6.108e-04,-3.913e-05) -(-2.937e-04,-1.180e-04) -(-1.651e-04,-1.151e-04) -(-2.173e-04,-2.878e-05) -(-3.028e-04,-2.373e-04) -(-4.875e-04,-1.827e-04) -(-7.611e-04,2.689e-04) -(-9.039e-04,5.987e-04) -(-7.612e-04,2.688e-04) -(-4.876e-04,-1.828e-04) -(-3.028e-04,-2.374e-04) -(-2.173e-04,-2.880e-05) -(6.876e-05,2.126e-04) -(-1.177e-04,1.464e-04) -(-5.504e-04,-2.890e-05) -(-6.677e-04,2.064e-04) -(2.526e-06,1.312e-03) -(5.683e-04,2.117e-03) -(2.338e-06,1.312e-03) -(-6.679e-04,2.063e-04) -(-5.505e-04,-2.899e-05) -(-1.178e-04,1.463e-04) -(6.874e-05,2.126e-04) -(2.035e-04,1.418e-04) -(3.449e-04,2.361e-04) -(1.578e-04,5.502e-04) -(-4.790e-04,1.327e-03) -(-1.492e-04,2.436e-03) -(2.903e-03,2.926e-03) -(5.536e-03,2.812e-03) -(2.903e-03,2.926e-03) -(-1.496e-04,2.436e-03) -(-4.792e-04,1.327e-03) -(1.577e-04,5.501e-04) -(3.448e-04,2.360e-04) -(2.034e-04,1.418e-04) -(1.641e-04,1.332e-04) -(3.171e-04,2.018e-04) -(4.820e-04,1.120e-03) -(1.099e-03,3.824e-03) -(2.805e-03,7.095e-03) -(8.811e-03,4.193e-03) -(1.610e-02,-2.831e-03) -(8.811e-03,4.193e-03) -(2.804e-03,7.095e-03) -(1.098e-03,3.824e-03) -(4.817e-04,1.120e-03) -(3.169e-04,2.019e-04) -(1.640e-04,1.332e-04) -(2.535e-05,2.001e-04) -(-6.608e-05,3.518e-04) -(8.177e-04,1.320e-03) -(3.690e-03,3.906e-03) -(9.226e-03,9.272e-03) -(-1.328e-03,1.750e-03) -(-4.970e-02,-4.391e-02) -(-1.328e-03,1.751e-03) -(9.225e-03,9.273e-03) -(3.689e-03,3.907e-03) -(8.173e-04,1.320e-03) 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-(1.035e-04,-9.486e-05) -(2.248e-04,-2.665e-04) -(9.387e-05,-8.409e-04) -(-3.966e-04,-2.035e-03) -(-6.352e-04,-3.309e-03) -(-7.546e-06,-3.691e-03) -(6.788e-04,-3.490e-03) -(-7.859e-06,-3.691e-03) -(-6.355e-04,-3.309e-03) -(-3.968e-04,-2.035e-03) -(9.378e-05,-8.408e-04) -(2.248e-04,-2.665e-04) -(1.035e-04,-9.484e-05) -(2.180e-06,-1.707e-04) -(-2.616e-04,-2.466e-04) -(-7.960e-04,-3.096e-04) -(-1.158e-03,-5.449e-04) -(-8.504e-04,-9.824e-04) -(-5.244e-04,-1.270e-03) -(-8.505e-04,-9.823e-04) -(-1.158e-03,-5.448e-04) -(-7.961e-04,-3.096e-04) -(-2.616e-04,-2.466e-04) -(2.131e-06,-1.706e-04) -(-2.935e-04,2.530e-05) -(-4.957e-04,1.979e-04) -(-7.202e-04,1.578e-04) -(-9.132e-04,-1.811e-04) -(-9.788e-04,-4.179e-04) -(-9.132e-04,-1.811e-04) -(-7.202e-04,1.578e-04) -(-4.957e-04,1.980e-04) -(-2.935e-04,2.534e-05) -(-2.159e-04,1.679e-04) -(-3.407e-04,1.637e-04) -(-5.805e-04,7.160e-05) -(-7.105e-04,2.379e-05) -(-5.804e-04,7.159e-05) -(-3.406e-04,1.637e-04) -(-2.159e-04,1.679e-04) -(1.017e-04,2.219e-04) -(7.415e-05,1.950e-04) -(-5.050e-05,5.502e-06) -(-1.243e-04,-1.064e-04) -(-5.048e-05,5.478e-06) -(7.420e-05,1.950e-04) -(1.017e-04,2.219e-04) -(1.866e-04,2.046e-04) -(4.304e-04,3.138e-04) -(4.129e-04,3.993e-04) -(1.332e-05,4.418e-04) -(-2.913e-04,4.467e-04) -(1.338e-05,4.418e-04) -(4.129e-04,3.992e-04) -(4.305e-04,3.138e-04) -(1.866e-04,2.046e-04) -(1.643e-04,3.446e-04) -(4.017e-04,3.746e-04) -(7.796e-04,3.261e-04) -(9.256e-04,7.386e-04) -(5.050e-04,1.864e-03) -(1.415e-04,2.575e-03) -(5.050e-04,1.864e-03) -(9.257e-04,7.385e-04) -(7.797e-04,3.260e-04) -(4.017e-04,3.746e-04) -(1.643e-04,3.446e-04) -(2.566e-04,2.670e-04) -(4.518e-04,4.643e-04) -(6.320e-04,4.977e-04) -(8.154e-04,4.201e-04) -(1.447e-03,1.451e-03) -(3.114e-03,4.539e-03) -(4.254e-03,6.756e-03) -(3.114e-03,4.539e-03) -(1.447e-03,1.451e-03) -(8.155e-04,4.199e-04) -(6.320e-04,4.976e-04) -(4.518e-04,4.642e-04) -(2.566e-04,2.669e-04) -(3.526e-04,6.032e-05) -(6.941e-04,1.348e-04) -(7.873e-04,2.820e-04) -(6.913e-04,8.200e-04) -(2.804e-03,2.258e-03) -(1.139e-02,5.194e-03) -(1.892e-02,7.323e-03) -(1.139e-02,5.194e-03) -(2.804e-03,2.258e-03) -(6.913e-04,8.196e-04) -(7.874e-04,2.818e-04) -(6.940e-04,1.347e-04) -(3.526e-04,6.024e-05) -(2.508e-04,-2.698e-04) -(5.611e-04,-5.471e-04) -(9.411e-04,-3.558e-04) -(2.110e-03,5.312e-04) -(7.536e-03,1.523e-04) -(2.609e-02,-1.126e-02) -(4.500e-02,-2.678e-02) -(2.609e-02,-1.126e-02) -(7.536e-03,1.517e-04) -(2.110e-03,5.307e-04) -(9.409e-04,-3.562e-04) -(5.611e-04,-5.473e-04) -(2.508e-04,-2.699e-04) -(2.524e-04,4.914e-04) -(3.924e-04,1.014e-03) -(3.215e-04,2.610e-03) -(2.612e-04,6.261e-03) -(2.337e-03,1.211e-02) -(9.142e-03,1.719e-02) -(1.446e-02,1.828e-02) -(9.143e-03,1.719e-02) -(2.338e-03,1.211e-02) -(2.615e-04,6.260e-03) -(3.216e-04,2.610e-03) -(3.925e-04,1.014e-03) -(2.524e-04,4.914e-04) -(3.817e-04,4.285e-04) -(7.005e-04,9.772e-04) -(1.586e-03,2.566e-03) -(3.725e-03,5.917e-03) -(7.908e-03,1.026e-02) -(1.303e-02,1.228e-02) -(1.539e-02,1.176e-02) -(1.304e-02,1.228e-02) -(7.908e-03,1.026e-02) -(3.725e-03,5.917e-03) -(1.586e-03,2.566e-03) -(7.005e-04,9.771e-04) -(3.818e-04,4.284e-04) -(4.017e-04,3.801e-04) -(8.047e-04,8.082e-04) -(1.999e-03,1.628e-03) -(4.414e-03,3.007e-03) -(7.483e-03,4.660e-03) -(9.308e-03,5.961e-03) -(9.472e-03,6.327e-03) -(9.308e-03,5.960e-03) -(7.483e-03,4.659e-03) -(4.414e-03,3.007e-03) -(1.999e-03,1.627e-03) -(8.047e-04,8.082e-04) -(4.017e-04,3.800e-04) -(7.601e-04,4.406e-04) -(1.541e-03,5.153e-04) -(2.829e-03,4.798e-04) -(4.224e-03,7.761e-04) -(5.037e-03,1.711e-03) -(5.219e-03,2.349e-03) -(5.037e-03,1.711e-03) -(4.224e-03,7.759e-04) -(2.829e-03,4.797e-04) -(1.541e-03,5.152e-04) -(7.601e-04,4.405e-04) -(5.449e-04,-3.131e-06) -(8.318e-04,-1.852e-04) -(1.167e-03,-4.967e-04) -(1.716e-03,-6.448e-04) -(2.383e-03,-3.677e-04) -(2.729e-03,-1.554e-04) -(2.383e-03,-3.677e-04) -(1.716e-03,-6.449e-04) -(1.167e-03,-4.968e-04) -(8.318e-04,-1.853e-04) -(5.449e-04,-3.146e-06) -(3.130e-04,-3.943e-04) -(3.403e-04,-5.684e-04) -(5.353e-04,-7.733e-04) -(9.242e-04,-9.601e-04) -(1.137e-03,-1.036e-03) -(9.242e-04,-9.601e-04) -(5.353e-04,-7.733e-04) -(3.403e-04,-5.684e-04) -(3.130e-04,-3.944e-04) -(1.131e-04,-5.709e-04) -(2.039e-04,-8.119e-04) -(2.513e-04,-9.256e-04) -(2.039e-04,-8.119e-04) -(1.131e-04,-5.709e-04) -(-2.604e-04,-3.330e-04) -(-1.501e-04,-5.186e-04) -(-7.023e-05,-6.176e-04) -(-1.502e-04,-5.185e-04) -(-2.604e-04,-3.329e-04) -(-4.137e-04,-1.150e-04) -(-5.588e-04,-7.893e-05) -(-7.440e-04,-2.663e-04) -(-9.318e-04,-7.219e-04) -(-1.010e-03,-9.856e-04) -(-9.317e-04,-7.218e-04) -(-7.440e-04,-2.663e-04) -(-5.588e-04,-7.891e-05) -(-4.136e-04,-1.149e-04) -(-6.336e-04,1.785e-05) -(-8.203e-04,7.206e-05) -(-1.040e-03,1.422e-04) -(-1.708e-03,2.361e-05) -(-2.859e-03,-3.517e-04) -(-3.506e-03,-5.719e-04) -(-2.859e-03,-3.517e-04) -(-1.708e-03,2.365e-05) -(-1.040e-03,1.422e-04) -(-8.203e-04,7.209e-05) -(-6.335e-04,1.792e-05) -(-8.850e-04,3.977e-04) -(-1.275e-03,4.543e-04) -(-1.887e-03,4.541e-04) -(-3.405e-03,8.354e-04) 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-(3.267e-03,-8.034e-04) -(4.736e-03,-1.101e-03) -(5.477e-03,-1.714e-03) -(5.569e-03,-2.115e-03) -(5.477e-03,-1.714e-03) -(4.736e-03,-1.101e-03) -(3.267e-03,-8.034e-04) -(1.787e-03,-7.111e-04) -(8.647e-04,-5.367e-04) -(5.970e-04,-7.412e-04) -(1.492e-03,-1.466e-03) -(3.197e-03,-2.526e-03) -(5.114e-03,-3.440e-03) -(6.233e-03,-3.420e-03) -(6.400e-03,-3.132e-03) -(6.233e-03,-3.420e-03) -(5.114e-03,-3.440e-03) -(3.197e-03,-2.526e-03) -(1.492e-03,-1.466e-03) -(5.971e-04,-7.412e-04) -(2.348e-04,5.000e-04) -(5.630e-04,9.300e-04) -(1.870e-03,1.848e-03) -(4.797e-03,4.029e-03) -(8.160e-03,9.245e-03) -(8.025e-03,1.774e-02) -(5.636e-03,2.262e-02) -(8.026e-03,1.774e-02) -(8.160e-03,9.246e-03) -(4.797e-03,4.030e-03) -(1.870e-03,1.849e-03) -(5.630e-04,9.302e-04) -(2.348e-04,5.000e-04) -(4.723e-04,3.048e-04) -(9.323e-04,4.893e-04) -(2.082e-03,4.087e-04) -(4.579e-03,1.996e-04) -(8.713e-03,1.847e-03) -(1.314e-02,7.962e-03) -(1.501e-02,1.269e-02) -(1.314e-02,7.962e-03) -(8.713e-03,1.848e-03) -(4.579e-03,1.999e-04) -(2.082e-03,4.089e-04) -(9.323e-04,4.894e-04) -(4.723e-04,3.048e-04) -(6.172e-04,-1.501e-05) -(1.102e-03,-7.182e-05) -(1.729e-03,-4.983e-04) -(2.869e-03,-1.436e-03) -(5.674e-03,-2.025e-03) -(1.072e-02,-1.095e-03) -(1.384e-02,-2.672e-05) -(1.072e-02,-1.095e-03) -(5.674e-03,-2.024e-03) -(2.869e-03,-1.436e-03) -(1.729e-03,-4.982e-04) -(1.102e-03,-7.181e-05) -(6.172e-04,-1.495e-05) -(8.557e-04,-4.575e-04) -(1.139e-03,-7.310e-04) -(1.513e-03,-1.215e-03) -(2.742e-03,-2.183e-03) -(5.140e-03,-3.489e-03) -(6.608e-03,-4.202e-03) -(5.140e-03,-3.489e-03) -(2.743e-03,-2.183e-03) -(1.513e-03,-1.215e-03) -(1.139e-03,-7.310e-04) -(8.558e-04,-4.575e-04) -(4.013e-04,-4.906e-04) -(5.585e-04,-6.050e-04) -(7.484e-04,-7.358e-04) -(1.063e-03,-1.337e-03) -(1.469e-03,-2.478e-03) -(1.690e-03,-3.125e-03) -(1.469e-03,-2.478e-03) -(1.063e-03,-1.337e-03) -(7.485e-04,-7.358e-04) -(5.585e-04,-6.051e-04) -(4.013e-04,-4.906e-04) -(1.619e-04,-3.977e-04) -(2.794e-04,-4.906e-04) -(2.443e-04,-7.519e-04) -(-1.826e-06,-1.179e-03) -(-1.630e-04,-1.402e-03) -(-1.783e-06,-1.179e-03) -(2.443e-04,-7.519e-04) -(2.794e-04,-4.906e-04) -(1.619e-04,-3.978e-04) -(-1.043e-04,-4.100e-04) -(-3.187e-04,-4.360e-04) -(-4.459e-04,-4.332e-04) -(-3.187e-04,-4.360e-04) -(-1.043e-04,-4.100e-04) -(-5.210e-04,-2.589e-04) -(-7.673e-04,-3.341e-04) -(-8.863e-04,-3.658e-04) -(-7.673e-04,-3.341e-04) -(-5.211e-04,-2.589e-04) -(-5.033e-04,7.341e-06) -(-6.578e-04,-7.728e-05) -(-9.391e-04,-4.788e-05) -(-1.324e-03,1.461e-04) -(-1.514e-03,2.682e-04) -(-1.324e-03,1.461e-04) -(-9.391e-04,-4.792e-05) -(-6.579e-04,-7.731e-05) -(-5.033e-04,7.335e-06) -(-3.351e-04,4.297e-04) -(-6.545e-04,5.459e-04) -(-1.106e-03,6.211e-04) -(-1.559e-03,9.660e-04) -(-1.746e-03,1.663e-03) -(-1.789e-03,2.067e-03) -(-1.746e-03,1.663e-03) -(-1.559e-03,9.660e-04) -(-1.106e-03,6.211e-04) -(-6.546e-04,5.459e-04) -(-3.351e-04,4.297e-04) -(-1.153e-04,8.709e-04) -(-5.330e-04,1.535e-03) -(-1.348e-03,2.534e-03) -(-1.965e-03,3.819e-03) 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-(5.443e-05,3.665e-04) -(1.722e-04,3.407e-04) -(5.067e-05,5.474e-04) -(-2.191e-04,8.175e-04) -(1.806e-05,1.186e-03) -(1.167e-03,1.541e-03) -(1.952e-03,1.687e-03) -(1.167e-03,1.541e-03) -(1.805e-05,1.186e-03) -(-2.191e-04,8.176e-04) -(5.071e-05,5.474e-04) -(1.722e-04,3.408e-04) -(4.792e-05,2.731e-04) -(-1.454e-05,5.332e-04) -(6.396e-05,5.717e-04) -(3.418e-04,2.812e-04) -(5.318e-04,4.292e-05) -(3.419e-04,2.813e-04) -(6.400e-05,5.718e-04) -(-1.449e-05,5.332e-04) -(4.796e-05,2.732e-04) -(1.139e-04,2.163e-04) -(1.095e-04,1.782e-04) -(3.563e-05,-3.629e-05) -(-7.998e-06,-1.632e-04) -(3.564e-05,-3.627e-05) -(1.095e-04,1.782e-04) -(1.139e-04,2.164e-04) -(2.646e-04,-6.841e-05) -(3.373e-04,-1.698e-04) -(4.106e-04,-4.159e-04) -(4.521e-04,-5.481e-04) -(4.106e-04,-4.159e-04) -(3.373e-04,-1.698e-04) -(2.646e-04,-6.843e-05) -(1.988e-04,-2.167e-04) -(4.587e-04,-2.715e-04) -(5.638e-04,-4.737e-04) -(4.131e-04,-8.332e-04) -(2.657e-04,-1.030e-03) -(4.132e-04,-8.332e-04) -(5.638e-04,-4.737e-04) -(4.587e-04,-2.715e-04) -(1.988e-04,-2.168e-04) -(-1.367e-04,-1.022e-04) -(-3.618e-05,-3.573e-04) -(2.398e-04,-8.188e-04) -(2.742e-04,-1.249e-03) -(-2.604e-04,-1.272e-03) -(-6.872e-04,-1.189e-03) -(-2.604e-04,-1.272e-03) -(2.742e-04,-1.249e-03) -(2.397e-04,-8.190e-04) -(-3.619e-05,-3.573e-04) -(-1.367e-04,-1.023e-04) -(-1.384e-04,2.413e-05) -(-3.483e-04,1.550e-05) -(-7.235e-04,-4.388e-04) -(-1.370e-03,-1.556e-03) -(-2.234e-03,-2.522e-03) -(-2.920e-03,-2.259e-03) -(-3.180e-03,-1.593e-03) -(-2.920e-03,-2.259e-03) -(-2.234e-03,-2.523e-03) -(-1.371e-03,-1.556e-03) -(-7.235e-04,-4.388e-04) -(-3.484e-04,1.542e-05) -(-1.384e-04,2.408e-05) -(-1.787e-04,-5.529e-05) -(-4.766e-04,-5.153e-05) -(-1.683e-03,-3.575e-04) -(-4.671e-03,-1.275e-03) -(-9.125e-03,-3.186e-03) -(-1.194e-02,-5.202e-03) -(-1.172e-02,-5.795e-03) -(-1.194e-02,-5.202e-03) -(-9.125e-03,-3.186e-03) -(-4.672e-03,-1.275e-03) -(-1.683e-03,-3.576e-04) -(-4.767e-04,-5.162e-05) -(-1.788e-04,-5.532e-05) -(-2.630e-04,-2.249e-04) 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-(-5.573e-04,-1.018e-03) -(-1.172e-03,-1.762e-03) -(-3.868e-03,-2.042e-03) -(-6.012e-03,-1.914e-03) -(-3.868e-03,-2.042e-03) -(-1.172e-03,-1.762e-03) -(-5.570e-04,-1.018e-03) -(-8.046e-04,-4.487e-04) -(-7.376e-04,-1.903e-04) -(-4.267e-04,-8.030e-05) -(-3.553e-04,9.326e-05) -(-7.181e-04,1.207e-04) -(-1.188e-03,-5.969e-04) -(-2.181e-03,-3.002e-03) -(-3.862e-03,-6.352e-03) -(-8.442e-03,-5.100e-03) -(-1.375e-02,1.812e-04) -(-8.442e-03,-5.101e-03) -(-3.861e-03,-6.353e-03) -(-2.181e-03,-3.002e-03) -(-1.188e-03,-5.971e-04) -(-7.180e-04,1.206e-04) -(-3.552e-04,9.319e-05) -(-5.619e-05,1.846e-04) -(-6.443e-05,3.206e-04) -(-1.110e-03,-1.475e-04) -(-4.270e-03,-2.616e-03) -(-1.025e-02,-1.032e-02) -(-1.376e-04,-2.453e-02) -(4.921e-02,-2.545e-02) -(-1.393e-04,-2.454e-02) -(-1.025e-02,-1.033e-02) -(-4.270e-03,-2.617e-03) -(-1.110e-03,-1.479e-04) -(-6.429e-05,3.204e-04) -(-5.618e-05,1.845e-04) diff --git a/source/module_cell/module_paw/test/test_paw1.cpp b/source/module_cell/module_paw/test/test_paw1.cpp index 391a163065..d30c37a93b 100644 --- a/source/module_cell/module_paw/test/test_paw1.cpp +++ b/source/module_cell/module_paw/test/test_paw1.cpp @@ -76,7 +76,7 @@ TEST_F(Test_Paw_Cell, test_paw) paw_cell.init_paw_cell(ecut, cell_factor, omega, nat, ntyp, atom_type, (const double **) atom_coord, filename_list); - paw_cell.set_eigts(nx, ny, nz, eigts1_in, eigts2_in, eigts3_in); + //paw_cell.set_eigts(nx, ny, nz, eigts1_in, eigts2_in, eigts3_in); int nproj_tot = paw_cell.get_nproj_tot(); EXPECT_EQ(nproj_tot,44);// 18 + 2 * 8 + 2 * 5 = 44 @@ -198,7 +198,7 @@ TEST_F(Test_Leg_Pol, test_paw) EXPECT_NEAR(ref,result,1e-8); } } -/* + class Test_PAW_Cell_k : public testing::Test { protected: @@ -284,6 +284,11 @@ TEST_F(Test_PAW_Cell_k, test_paw) ifs_kpg >> ig >> kpg[i][0] >> kpg[i][1] >> kpg[i][2]; } + int* isk_in = new int[1]; + isk_in[0] = 0; + paw_cell.set_isk(1,isk_in); + paw_cell.set_currentk(0); + delete[] isk_in; paw_cell.set_paw_k(npw, kpt, ig_to_ix, ig_to_iy, ig_to_iz, (const double **) kpg, tpiba); delete[] ig_to_ix; @@ -334,20 +339,6 @@ TEST_F(Test_PAW_Cell_k, test_paw) std::ifstream ifs_rhoij("rhoij1.dat"); - std::vector> rhoij = paw_cell.get_rhoij(); - EXPECT_EQ(rhoij.size(),nat); - for(int iat = 0; iat < nat; iat ++) - { - EXPECT_EQ(rhoij[iat].size(),36); - for(int i = 0; i < 36; i ++) - { - double tmp; - ifs_rhoij >> tmp; - - EXPECT_NEAR(tmp,rhoij[iat][i],1e-8); - } - } - std::vector> rhoijp; std::vector> rhoijselect; std::vector nrhoijsel; @@ -462,6 +453,4 @@ TEST_F(Test_PAW_Cell_k, test_paw) delete[] vnlpsi; delete[] snlpsi; -} - -*/ \ No newline at end of file +} \ No newline at end of file diff --git a/source/module_cell/module_paw/test/test_paw2.cpp b/source/module_cell/module_paw/test/test_paw2.cpp index 9cf1734cb0..f0d3da036a 100644 --- a/source/module_cell/module_paw/test/test_paw2.cpp +++ b/source/module_cell/module_paw/test/test_paw2.cpp @@ -31,7 +31,6 @@ TEST_F(Test_Paw_Atom, test_paw) std::vector> ca; ca.resize(nproj); std::ifstream ifs_ca("ca.dat"); - std::ifstream ifs_rhoij("rhoij.dat"); // there are altogether 4 bands const int nband = 4; @@ -48,15 +47,7 @@ TEST_F(Test_Paw_Atom, test_paw) paw_atom.accumulate_rhoij(0); //accumulate the contribution of current band } -/* - std::vector> rhoij = paw_atom.get_rhoij(); - - for(int i=0; i> tmp; - EXPECT_NEAR(tmp,rhoij[0][i],1e-8); - } + std::ifstream ifs_rhoij("rhoij.dat"); paw_atom.convert_rhoij(); @@ -78,5 +69,4 @@ TEST_F(Test_Paw_Atom, test_paw) ifs_rhoij >> tmp; EXPECT_NEAR(tmp,rhoijp[i],1e-8); } -*/ } \ No newline at end of file diff --git a/source/module_cell/module_paw/test/test_paw3.cpp b/source/module_cell/module_paw/test/test_paw3.cpp index 3b87dc8a52..7b94885341 100644 --- a/source/module_cell/module_paw/test/test_paw3.cpp +++ b/source/module_cell/module_paw/test/test_paw3.cpp @@ -29,7 +29,7 @@ TEST_F(Test_Libpaw_Cell, test_paw) ModuleBase::Matrix3 latvec; double ecut = 10.0; - double ecutpaw = 40.0; + double ecutpaw = 10.0; paw_cell.set_libpaw_ecut(ecut,ecutpaw); latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; @@ -43,14 +43,11 @@ TEST_F(Test_Libpaw_Cell, test_paw) int nx = 30; int ny = 30; int nz = 30; - int nx_dg = 60; - int ny_dg = 60; - int nz_dg = 60; GlobalV::NPROC = 1; std::vector start_z = {0}; - std::vector num_z = {nz_dg}; - paw_cell.set_libpaw_fft(nx, ny, nz, nx_dg, ny_dg, nz_dg, start_z.data(), num_z.data()); + std::vector num_z = {nz}; + paw_cell.set_libpaw_fft(nx, ny, nz, nx, ny, nz, start_z.data(), num_z.data()); int natom = 5; int ntypat = 2; @@ -70,7 +67,7 @@ TEST_F(Test_Libpaw_Cell, test_paw) paw_cell.set_nspin(1); EXPECT_NEAR(paw_cell.get_libpaw_ecut(),10.0,1e-10); - EXPECT_NEAR(paw_cell.get_libpaw_ecutpaw(),40.0,1e-10); + EXPECT_NEAR(paw_cell.get_libpaw_ecutpaw(),10.0,1e-10); EXPECT_NEAR(paw_cell.get_libpaw_ucvol(),1000.0,1e-10); EXPECT_NEAR(paw_cell.get_libpaw_rprimd()[0],10.0,1e-10); @@ -107,10 +104,6 @@ TEST_F(Test_Libpaw_Cell, test_paw) EXPECT_EQ(paw_cell.get_libpaw_ngfft()[1],30); EXPECT_EQ(paw_cell.get_libpaw_ngfft()[2],30); - EXPECT_EQ(paw_cell.get_libpaw_ngfftdg()[0],60); - EXPECT_EQ(paw_cell.get_libpaw_ngfftdg()[1],60); - EXPECT_EQ(paw_cell.get_libpaw_ngfftdg()[2],60); - EXPECT_EQ(paw_cell.get_libpaw_natom(),5); EXPECT_EQ(paw_cell.get_libpaw_ntypat(),2); @@ -138,7 +131,7 @@ TEST_F(Test_Libpaw_Cell, test_paw) paw_cell.prepare_paw(); - int nfft = nx_dg * ny_dg * nz_dg; + int nfft = nx * ny * nz; double *vloc, *ncoret; double *vks, *vxc; @@ -157,30 +150,32 @@ TEST_F(Test_Libpaw_Cell, test_paw) // Will fix this part later; now I'm using C++ order so all the results // are different from previously generated -/* + paw_cell.get_vloc_ncoret(vloc, ncoret); - std::ifstream ifs("fort.26"); + std::ifstream ifs_vloc("vloc.dat"); for(int i = 0; i < nfft; i++) { double tmp; - ifs >> tmp; + ifs_vloc >> tmp; EXPECT_NEAR(tmp,vloc[i],1e-10); } + std::ifstream ifs_ncoret("ncoret.dat"); + std::cout << "ncoret" << std::endl; for(int i = 0; i < nfft; i++) { double tmp; - ifs >> tmp; + ifs_ncoret >> tmp; EXPECT_NEAR(tmp,ncoret[i],1e-10); } paw_cell.init_rho(rho); - std::ifstream ifs1("fort.101"); + std::ifstream ifs_rho0("rho0.dat"); for(int i = 0; i < nfft; i++) { double tmp; - ifs1 >> tmp; + ifs_rho0 >> tmp; EXPECT_NEAR(tmp,rho[0][i],1e-10); } @@ -210,7 +205,7 @@ TEST_F(Test_Libpaw_Cell, test_paw) paw_cell.get_nhat(nhat,nhatgr); - std::ifstream ifs_nhat("fort.19"); + std::ifstream ifs_nhat("nhat.dat"); for(int i=0; i +Unit Test for paw_force, used to calculate PAW on-site contribution +to force and stress */ -class Test_PAW : public testing::Test +class Test_Libpaw_Cell : public testing::Test { protected: Paw_Cell paw_cell; - - double ecut = 20.0, cell_factor = 1.2, omega = 1000, tpiba = 0.62831853071; - int nat = 5, ntyp = 2; - int atom_type[5] = {1,0,0,0,0}; // Si, Si - std::vector filename_list; - int nx = 30, ny = 30, nz = 30; - double ** atom_coord; - std::complex *eigts1_in, *eigts2_in, *eigts3_in; }; -TEST_F(Test_PAW, test_paw) +TEST_F(Test_Libpaw_Cell, test_paw) { + ModuleBase::Matrix3 latvec; -// I'm setting up lots of things, to be worse I need to do it twice .. -// one for ABACUS side, the other for libpaw side -// might be confusing, will clean up later - - atom_coord = new double * [nat]; - for(int ia = 0; ia < nat; ia ++) - { - atom_coord[ia] = new double[3]; - } - atom_coord[0][0] = -0.2797895474; atom_coord[0][1] = 7.10940598E-002; atom_coord[0][2] = 0.0; - atom_coord[1][0] = -0.2123916348; atom_coord[1][1] = -0.1195433895; atom_coord[1][2] = 0.0; - atom_coord[2][0] = -0.2123881539; atom_coord[2][1] = 0.1664114967; atom_coord[2][2] = 0.1650961945; - atom_coord[3][0] = -0.2123881539; atom_coord[3][1] = 0.1664114967; atom_coord[3][2] = -0.1650961945; - atom_coord[4][0] = -0.4819902282; atom_coord[4][1] = 7.10965505E-002; atom_coord[4][2] = 0.0; - - eigts1_in = new std::complex [nat * (2 * nx + 1)]; - eigts2_in = new std::complex [nat * (2 * ny + 1)]; - eigts3_in = new std::complex [nat * (2 * nz + 1)]; - - filename_list.resize(ntyp); - filename_list[0] = "H.xml"; - filename_list[1] = "C.xml"; + double ecut = 10.0; + double ecutpaw = 10.0; + paw_cell.set_libpaw_ecut(ecut,ecutpaw); - ModuleBase::Matrix3 latvec; latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; latvec.e21 = 0.0; latvec.e22 = 1.0; latvec.e23 = 0.0; latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 1.0; double lat0 = 10.0; - std::ifstream ifs_eigts("test4_eigts.dat"); - - for(int i = 0; i < nat*(2*nx+1); i ++) - { - ifs_eigts >> eigts1_in[i]; - } - for(int i = 0; i < nat*(2*ny+1); i ++) - { - ifs_eigts >> eigts2_in[i]; - } - for(int i = 0; i < nat*(2*nz+1); i ++) - { - ifs_eigts >> eigts3_in[i]; - } - - paw_cell.init_paw_cell(ecut, cell_factor, omega, nat, ntyp, - atom_type, (const double **) atom_coord, filename_list); - paw_cell.set_eigts(nx, ny, nz,eigts1_in, eigts2_in, eigts3_in); - - delete[] eigts1_in; - delete[] eigts2_in; - delete[] eigts3_in; - - //========================================= - - int npw = 1503; - int *ig_to_ix, *ig_to_iy, *ig_to_iz; - double ** kpg = new double * [npw]; - double kpt[3] = {0.0,0.0,0.0}; - - ig_to_ix = new int[npw]; - ig_to_iy = new int[npw]; - ig_to_iz = new int[npw]; - - std::ifstream ifs_igxyz("test4_igxyz.dat"); - std::ifstream ifs_kpg("test4_kpg.dat"); - - int ig; - for(int i = 0; i < npw; i++) - { - ifs_igxyz >> ig >> ig_to_ix[i] >> ig_to_iy[i] >> ig_to_iz[i]; - kpg[i] = new double[3]; - ifs_kpg >> ig >> kpg[i][0] >> kpg[i][1] >> kpg[i][2]; - } - - paw_cell.set_paw_k(npw, kpt, ig_to_ix, ig_to_iy, ig_to_iz, (const double **) kpg, tpiba); - - delete[] ig_to_ix; - delete[] ig_to_iy; - delete[] ig_to_iz; - for(int i = 0; i < npw; i++) - { - delete[] kpg[i]; - } - delete[] kpg; - - double *xred; - int *typat; - - xred = new double[nat * 3]; - typat = new int[nat]; - - for(int iat = 0; iat < nat; iat ++) - { - typat[iat] = atom_type[iat]+1; - for(int i = 0; i < 3; i ++) - { - xred[iat*3+i] = atom_coord[iat][i]; - } - } - - for(int ia = 0; ia < nat; ia ++) - { - delete[] atom_coord[ia]; - } - delete[] atom_coord; - - paw_cell.set_libpaw_ecut(ecut,ecut); - paw_cell.set_libpaw_cell(latvec, lat0); + int nx = 30; + int ny = 30; + int nz = 30; + GlobalV::NPROC = 1; std::vector start_z = {0}; std::vector num_z = {nz}; paw_cell.set_libpaw_fft(nx, ny, nz, nx, ny, nz, start_z.data(), num_z.data()); - paw_cell.set_libpaw_atom(nat, ntyp, typat, xred); + int natom = 5; + int ntypat = 2; + int typat[5] = {2,1,1,1,1}; + double xred[15] = {-0.279789547400000, 7.109405980000000E-002, 0.000000000000000E+000, + -0.212391634800000, -0.119543389500000, 0.000000000000000E+000, + -0.212388153900000, 0.166411496700000, 0.165096194500000, + -0.212388153900000, 0.166411496700000, -0.165096194500000, + -0.481990228200000, 7.109655050000001E-002, 0.000000000000000E+000,}; + + paw_cell.set_libpaw_atom(natom, ntypat, typat, xred); paw_cell.set_libpaw_files(); paw_cell.set_libpaw_xc(1,7); - + paw_cell.set_nspin(1); paw_cell.prepare_paw(); - paw_cell.get_vkb(); - - std::complex *psi; - psi = new std::complex[npw]; - const int nband = 6; - std::vector weight={2,2,2,2,0,0}; - - std::ifstream ifs_psi("test4_psi.dat"); + int nfft = nx * ny * nz; - paw_cell.reset_rhoij(); - for(int iband = 0; iband < nband; iband ++) + std::ifstream ifs_rhoij("rhoij1"); + int nrhoijsel, *rhoijselect; + double *rhoijp; + int size_rhoij[5] = {36,15,15,15,15}; + for(int iat = 0; iat < natom; iat ++) { - for(int ipw = 0; ipw < npw; ipw ++) + rhoijselect = new int[size_rhoij[iat]]; + rhoijp = new double[size_rhoij[iat]]; + + ifs_rhoij >> nrhoijsel; + for(int i = 0; i < size_rhoij[iat]; i++) { - ifs_psi >> psi[ipw]; + ifs_rhoij >> rhoijselect[i]; } - paw_cell.accumulate_rhoij(psi,weight[iband]); + for(int i = 0; i < size_rhoij[iat]; i++) + { + ifs_rhoij >> rhoijp[i]; + } + paw_cell.set_rhoij(iat,nrhoijsel,size_rhoij[iat],rhoijselect,rhoijp); + + delete[] rhoijselect; + delete[] rhoijp; } - delete[] psi; + double* vks = new double[nfft]; + double* vxc = new double[nfft]; + std::ifstream ifs_vks("vks.dat"); + std::ifstream ifs_vxc("vxc.dat"); - std::vector> rhoijp; - std::vector> rhoijselect; - std::vector nrhoijsel; + for(int i = 0; i < nfft; i++) + { + ifs_vks >> vks[i]; + ifs_vxc >> vxc[i]; + } + + double * force = new double[15]; + paw_cell.calculate_force(vks,vxc,force); - paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); + double force_ref[15] = {0.00250618058688 ,-0.00704773416561 ,1.05723313446e-09 , + 0.00234697314963 ,0.00363698488924 ,0.00615245758785 , + 0.00234696689977 ,0.00363697886513 ,-0.00615241947266 , + -0.0076578601745 ,0.000104586221829 ,2.03032806302e-09 , + 0.000144056652824 ,-8.1352863205e-05 ,-2.42047466188e-07 }; - for(int iat = 0; iat < nat; iat ++) + for(int i = 0; i < 15; i ++) { - paw_cell.set_rhoij(iat,nrhoijsel[iat],rhoijp[iat].size(),rhoijselect[iat].data(),rhoijp[iat].data()); + EXPECT_NEAR(force[i],force_ref[i],1e-10); } - int nfft = nx * ny * nz; - double **nhat, *nhatgr; - nhat = new double*[1]; - nhat[0] = new double[nfft]; - nhatgr = new double[nfft*3]; - paw_cell.get_nhat(nhat,nhatgr); - delete[] nhat[0]; - delete[] nhat; - delete[] nhatgr; + delete[] vks; + delete[] vxc; + delete[] force; } \ No newline at end of file diff --git a/source/module_cell/module_paw/test/vks.dat b/source/module_cell/module_paw/test/vks.dat new file mode 100644 index 0000000000..f8bffb9376 --- /dev/null +++ b/source/module_cell/module_paw/test/vks.dat @@ -0,0 +1,27000 @@ +-0.381480927224344 +-0.374977035478716 +-0.360386065844134 +-0.32180667434437 +-0.271160617756904 +-0.248787325683258 +-0.219485591030456 +-0.217174635775128 +-0.16508988596959145 +-0.1214348148011771 +-0.16699649390667648 +-0.01002222916871448 +-0.123916725132999 +-0.12489248118711271 +0.07473407000227487 +-0.11561573226124267 +0.07473406186662296 +-0.12489181973310925 +-0.12391600874708986 +-0.010018810847568447 +-0.1669962991479445 +-0.12143508808944307 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+-0.17913424723599214 +-0.22813361603313 +-0.232971315624388 +-0.305480214590512 +-0.300792563527154 +-0.32975942995496 +-0.40083669576964 +-0.445300740621418 +-0.470355553068636 +-0.499390454432642 +-0.520512495772542 From 269cc6995d808d4b2cf5eba4f5fff1e3b2301870 Mon Sep 17 00:00:00 2001 From: James Misaka Date: Fri, 24 Nov 2023 14:10:12 +0800 Subject: [PATCH 5/8] =?UTF-8?q?Toolchain-2023.5-hotfix=EF=BC=9ALibRI,=20Li?= =?UTF-8?q?bnpy=20and=20others=20link=20update=20(#3224)?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * 2023.5-hotfix - libri, libnpy version update - mirror station in bohrium update - more notice for libri, libcomm and libnpy in README and scripts * Update get_openblas_arch.sh Fix: OpenBLAS version not consistent with install-scripts * FIx: scalapack in build_abacus_gcc.sh --- toolchain/README.md | 10 ++++++---- toolchain/build_abacus_gnu.sh | 6 +++--- toolchain/build_abacus_intel-mpich.sh | 4 ++-- toolchain/build_abacus_intel.sh | 4 ++-- toolchain/scripts/get_openblas_arch.sh | 4 ++-- toolchain/scripts/stage4/install_libcomm.sh | 2 ++ toolchain/scripts/stage4/install_libnpy.sh | 6 ++++-- toolchain/scripts/stage4/install_libri.sh | 6 ++++-- 8 files changed, 25 insertions(+), 17 deletions(-) diff --git a/toolchain/README.md b/toolchain/README.md index e067fa22c7..3e747006b7 100644 --- a/toolchain/README.md +++ b/toolchain/README.md @@ -60,9 +60,9 @@ Notice: These packages will be downloaded by `wget` from `github.com`, which is Instead of github.com, we offer other package station, you can use it by: ```shell -wget https://bohrium-api.dp.tech/ds-dl/abacus-deps-93wi-v1 -O abacus-deps-v1.zip +wget https://bohrium-api.dp.tech/ds-dl/abacus-deps-93wi-v2 -O abacus-deps-v1.zip ``` -`unzip` it ,and you can do offline installation of these packages above +`unzip` it ,and you can do offline installation of these packages above after rename. The above station will be updated handly but one should notice that the version will always lower than github repo. If one want to install ABACUS by toolchain OFFLINE, one can manually download all the packages from [cp2k-static/download](https://www.cp2k.org/static/downloads) or official website @@ -96,10 +96,11 @@ And Intel-oneAPI need user or server manager to manually install from Intel. Dependencies below are optional， which is NOT installed by default: - `LibTorch` 2.0.1 -- `Libnpy` 0.1.0 -- `LibRI` 0.1.0 +- `Libnpy` 1.0.1 +- `LibRI` 0.1.1 - `LibComm` 0.1.0 Users can install them by using `--with-*=install` in toolchain*.sh, which is `no` in default. +> Notice: LibRI, LibComm and Libnpy is on actively development, you should check-out the package version when using this toolchain. Also, LibRI and LibComm can be installed by github submodule, which is also work for libnpy, which is more recommended. Notice: for `CEREAL`, `Libnpy`, `LibRI` and `LibComm`, you need to download them from github.com, @@ -174,6 +175,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ -DCMAKE_CUDA_COMPILER=${path to cuda toolkit}/bin/nvcc \ ...... ``` +Notice: You CANNOT use `icpx` compiler for GPU version of ABACUS ### shell problem If you encounter problem like: diff --git a/toolchain/build_abacus_gnu.sh b/toolchain/build_abacus_gnu.sh index 66fb821caf..add3de45d0 100755 --- a/toolchain/build_abacus_gnu.sh +++ b/toolchain/build_abacus_gnu.sh @@ -23,15 +23,15 @@ rm -rf $BUILD_DIR PREFIX=$ABACUS_DIR LAPACK=$INSTALL_DIR/openblas-0.3.24/lib -SCALAPACK=$INSTALL_DIR/scalapalack-2.2.1/lib +SCALAPACK=$INSTALL_DIR/scalapack-2.2.1/lib ELPA=$INSTALL_DIR/elpa-2023.05.001/cpu FFTW3=$INSTALL_DIR/fftw-3.3.10 CEREAL=$INSTALL_DIR/cereal-1.3.2/include/cereal LIBXC=$INSTALL_DIR/libxc-6.2.2 -# LIBRI=$INSTALL_DIR/LibRI-0.1.0 +# LIBRI=$INSTALL_DIR/LibRI-0.1.1 # LIBCOMM=$INSTALL_DIR/LibComm-0.1.0 # LIBTORCH=$INSTALL_DIR/libtorch-2.0.1/share/cmake/Torch -# LIBNPY=$INSTALL_DIR/libnpy-0.1.0/include +# LIBNPY=$INSTALL_DIR/libnpy-1.0.1/include # DEEPMD=$HOME/apps/anaconda3/envs/deepmd cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ diff --git a/toolchain/build_abacus_intel-mpich.sh b/toolchain/build_abacus_intel-mpich.sh index 181378804a..ab600fe992 100755 --- a/toolchain/build_abacus_intel-mpich.sh +++ b/toolchain/build_abacus_intel-mpich.sh @@ -27,8 +27,8 @@ ELPA=$INSTALL_DIR/elpa-2023.05.001/cpu CEREAL=$INSTALL_DIR/cereal-1.3.2/include/cereal LIBXC=$INSTALL_DIR/libxc-6.2.2 # LIBTORCH=$INSTALL_DIR/libtorch-2.0.1/share/cmake/Torch -# LIBNPY=$INSTALL_DIR/libnpy-0.1.0/include -# LIBRI=$INSTALL_DIR/LibRI-0.1.0 +# LIBNPY=$INSTALL_DIR/libnpy-1.0.1/include +# LIBRI=$INSTALL_DIR/LibRI-0.1.1 # LIBCOMM=$INSTALL_DIR/LibComm-0.1.0 # DEEPMD=$HOME/apps/anaconda3/envs/deepmd diff --git a/toolchain/build_abacus_intel.sh b/toolchain/build_abacus_intel.sh index 6be78f2069..875e627509 100755 --- a/toolchain/build_abacus_intel.sh +++ b/toolchain/build_abacus_intel.sh @@ -27,8 +27,8 @@ ELPA=$INSTALL_DIR/elpa-2023.05.001/cpu CEREAL=$INSTALL_DIR/cereal-1.3.2/include/cereal LIBXC=$INSTALL_DIR/libxc-6.2.2 # LIBTORCH=$INSTALL_DIR/libtorch-2.0.1/share/cmake/Torch -# LIBNPY=$INSTALL_DIR/libnpy-0.1.0/include -# LIBRI=$INSTALL_DIR/LibRI-0.1.0 +# LIBNPY=$INSTALL_DIR/libnpy-1.0.1/include +# LIBRI=$INSTALL_DIR/LibRI-0.1.1 # LIBCOMM=$INSTALL_DIR/LibComm-0.1.0 # DEEPMD=$HOME/apps/anaconda3/envs/deepmd diff --git a/toolchain/scripts/get_openblas_arch.sh b/toolchain/scripts/get_openblas_arch.sh index 17b93eeb62..15b992551c 100755 --- a/toolchain/scripts/get_openblas_arch.sh +++ b/toolchain/scripts/get_openblas_arch.sh @@ -6,8 +6,8 @@ [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)" -openblas_ver="0.3.23" # Keep in sync with install_openblas.sh -openblas_sha256="5d9491d07168a5d00116cdc068a40022c3455bf9293c7cb86a65b1054d7e5114" +openblas_ver="0.3.24" # Keep in sync with install_openblas.sh +openblas_sha256="ceadc5065da97bd92404cac7254da66cc6eb192679cf1002098688978d4d5132" openblas_pkg="OpenBLAS-${openblas_ver}.tar.gz" source "${SCRIPT_DIR}"/common_vars.sh diff --git a/toolchain/scripts/stage4/install_libcomm.sh b/toolchain/scripts/stage4/install_libcomm.sh index d3b7689e11..ed37225c59 100755 --- a/toolchain/scripts/stage4/install_libcomm.sh +++ b/toolchain/scripts/stage4/install_libcomm.sh @@ -4,6 +4,7 @@ # shellcheck disable=all # libcomm is not need any complex setting # Only problem is the installation from github.com +# LibComm is under highly-active development, the git submodule installation is more recommended [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" @@ -38,6 +39,7 @@ case "$with_libcomm" in echo "$filename is found" else # download from github.com and checksum + echo "===> Notice: This version LibComm is downloaded in GitHub Release, which will always be out-of-date version <===" echo "wget --quiet $url -O $filename" if ! wget --quiet $url -O $filename; then report_error "failed to download $url" diff --git a/toolchain/scripts/stage4/install_libnpy.sh b/toolchain/scripts/stage4/install_libnpy.sh index dd2da8f159..a92fbd0980 100755 --- a/toolchain/scripts/stage4/install_libnpy.sh +++ b/toolchain/scripts/stage4/install_libnpy.sh @@ -4,12 +4,13 @@ # shellcheck disable=all # libnpy is not need any complex setting # Only problem is the installation from github.com +# Libnpy is under active development, you can check the latest version in github yourself [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" -libnpy_ver="0.1.0" -libnpy_sha256="2fae61694df5acbd750a1fe1bf106e9df705873258aaa5bc6aa49b30b3a21f98" +libnpy_ver="1.0.1" +libnpy_sha256="43452a4db1e8c1df606c64376ea1e32789124051d7640e7e4e8518ab4f0fba44" source "${SCRIPT_DIR}"/common_vars.sh source "${SCRIPT_DIR}"/tool_kit.sh source "${SCRIPT_DIR}"/signal_trap.sh @@ -38,6 +39,7 @@ case "$with_libnpy" in echo "$filename is found" else # download from github.com and checksum + echo "===> Notice: This version Libnpy is downloaded in GitHub Release, which will always be out-of-date version <===" echo "wget --quiet $url -O $filename" if ! wget --quiet $url -O $filename; then report_error "failed to download $url" diff --git a/toolchain/scripts/stage4/install_libri.sh b/toolchain/scripts/stage4/install_libri.sh index 0560ca4dd1..83c118e2c7 100755 --- a/toolchain/scripts/stage4/install_libri.sh +++ b/toolchain/scripts/stage4/install_libri.sh @@ -4,12 +4,13 @@ # shellcheck disable=all # libri is not need any complex setting # Only problem is the installation from github.com +# LibRI is under highly-active development, the git submodule installation is more recommended [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" -libri_ver="0.1.0" -libri_sha256="4721276e35b64e96f349df9899039159da0215ae0c1df94523c5c25fab3f7f89" +libri_ver="0.1.1" +libri_sha256="51deb08aa373e54d2c123b57bfd4b3507accac0d496a94b766eaeadccd9e4bd0" source "${SCRIPT_DIR}"/common_vars.sh source "${SCRIPT_DIR}"/tool_kit.sh source "${SCRIPT_DIR}"/signal_trap.sh @@ -38,6 +39,7 @@ case "$with_libri" in echo "$filename is found" else # download from github.com and checksum + echo "===> Notice: This version LibRI is downloaded in GitHub Release, which will always be out-of-date version <===" echo "wget --quiet $url -O $filename" if ! wget --quiet $url -O $filename; then report_error "failed to download $url" From 573b6eadbc2d9e2f3466eb177b42310418d99873 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Fri, 24 Nov 2023 15:09:51 +0800 Subject: [PATCH 6/8] Refactor: modify all HContainer objects to wrapper case (#3213) Co-authored-by: dyzheng Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> --- .../hamilt_lcaodft/hamilt_lcao.cpp | 2 +- .../module_hamilt_lcao/module_gint/gint.cpp | 15 +++-- source/module_hamilt_lcao/module_gint/gint.h | 2 - .../module_gint/gint_gamma_vl.cpp | 8 +-- .../module_hcontainer/hcontainer.cpp | 56 ++++++++++--------- .../module_hcontainer/hcontainer.h | 5 ++ .../module_hcontainer/test/test_transfer.cpp | 12 ++-- 7 files changed, 49 insertions(+), 51 deletions(-) diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp index c90c954fee..be7ee9ae76 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp @@ -159,7 +159,7 @@ HamiltLCAO::HamiltLCAO( } // Effective potential term (\sum_r ) - // in general case, target HR is Gint::pvpR_grid, while target HK is LCAO_Matrix::Hloc + // in general case, target HR is Gint::hRGint, while target HK is LCAO_Matrix::Hloc if(GlobalV::VL_IN_H) { //only Potential is not empty, Veff and Meta are available diff --git a/source/module_hamilt_lcao/module_gint/gint.cpp b/source/module_hamilt_lcao/module_gint/gint.cpp index 41edaf25b2..aa4af8efd2 100644 --- a/source/module_hamilt_lcao/module_gint/gint.cpp +++ b/source/module_hamilt_lcao/module_gint/gint.cpp @@ -186,7 +186,7 @@ void Gint::cal_gint(Gint_inout *inout) #else if(GlobalV::GAMMA_ONLY_LOCAL && lgd>0) { - this->gint_kernel_vlocal(na_grid, grid_index, delta_r, vldr3, LD_pool, pvpR_grid); + this->gint_kernel_vlocal(na_grid, grid_index, delta_r, vldr3, LD_pool, nullptr); } if(!GlobalV::GAMMA_ONLY_LOCAL) { @@ -224,7 +224,7 @@ void Gint::cal_gint(Gint_inout *inout) #else if(GlobalV::GAMMA_ONLY_LOCAL && lgd>0) { - this->gint_kernel_vlocal_meta(na_grid, grid_index, delta_r, vldr3, vkdr3, LD_pool, pvpR_grid); + this->gint_kernel_vlocal_meta(na_grid, grid_index, delta_r, vldr3, vkdr3, LD_pool, nullptr); } if(!GlobalV::GAMMA_ONLY_LOCAL) { @@ -265,17 +265,16 @@ void Gint::cal_gint(Gint_inout *inout) { #pragma omp critical(gint_gamma) { - this->hRGint->add(*hRGint_thread); - } + BlasConnector::axpy(this->hRGint->get_nnr(), 1.0, hRGint_thread->get_wrapper(), 1, this->hRGint->get_wrapper(), 1); + } delete hRGint_thread; } if(!GlobalV::GAMMA_ONLY_LOCAL) { #pragma omp critical(gint_k) - for(int innrg=0; innrgispin][innrg] += pvpR_thread[innrg]; - } + { + BlasConnector::axpy(nnrg, 1.0, pvpR_thread, 1, pvpR_reduced[inout->ispin], 1); + } delete[] pvpR_thread; } } diff --git a/source/module_hamilt_lcao/module_gint/gint.h b/source/module_hamilt_lcao/module_gint/gint.h index b55317b29b..a05a50bbb2 100644 --- a/source/module_hamilt_lcao/module_gint/gint.h +++ b/source/module_hamilt_lcao/module_gint/gint.h @@ -230,8 +230,6 @@ class Gint double** pvdpRx_reduced = nullptr; double** pvdpRy_reduced = nullptr; double** pvdpRz_reduced = nullptr; - - double* pvpR_grid = nullptr; //stores Hamiltonian in grid format, for gamma-point }; #endif \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp b/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp index 30940517f8..4a908c314d 100644 --- a/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp @@ -37,16 +37,10 @@ void Gint_Gamma::cal_vlocal(Gint_inout* inout, LCAO_Matrix* lm, bool new_e_itera { if (max_size >0 && lgd > 0) { - this->hRGint->set_zero(); - //pvpR_grid = new double[lgd*lgd]; - //ModuleBase::GlobalFunc::ZEROS(pvpR_grid, lgd*lgd); + this->hRGint->set_zero(); } this->cal_gint(inout); - //this->vl_grid_to_2D(pvpR_grid, *lm->ParaV, lgd, new_e_iteration, lm->Hloc.data(), - // std::bind(&LCAO_Matrix::set_HSgamma, lm, std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4)); - - //if (max_size > 0 && lgd > 0) delete[] pvpR_grid; } } diff --git a/source/module_hamilt_lcao/module_hcontainer/hcontainer.cpp b/source/module_hamilt_lcao/module_hcontainer/hcontainer.cpp index c81e9e9287..6867c84b70 100644 --- a/source/module_hamilt_lcao/module_hcontainer/hcontainer.cpp +++ b/source/module_hamilt_lcao/module_hcontainer/hcontainer.cpp @@ -10,7 +10,10 @@ namespace hamilt template HContainer::~HContainer() { - // do nothing + if(this->allocated) + { + delete[] this->wrapper_pointer; + } } // copy constructor @@ -23,21 +26,10 @@ HContainer::HContainer(const HContainer& HR_in, T* data_array) this->paraV = HR_in.paraV; this->current_R = -1; this->wrapper_pointer = data_array; - if(data_array == nullptr) - { - this->atom_pairs = HR_in.atom_pairs; - } - else - { - this->atom_pairs.reserve(HR_in.atom_pairs.size()); - for(int iap=0;iap& target = HR_in.get_atom_pair(iap); - hamilt::AtomPair tmp(target, data_array); - data_array += target.get_R_size() * target.get_size(); - this->atom_pairs.push_back(tmp); - } - } + this->allocated = false; + this->atom_pairs = HR_in.atom_pairs; + // data of HR_in will not be copied, please call add() after this constructor to copy data. + this->allocate(this->wrapper_pointer, true); // tmp terms not copied } @@ -156,25 +148,35 @@ HContainer::HContainer(const Parallel_Orbitals* paraV_in, T* data_pointer, co template void HContainer::allocate(T* data_array, bool is_zero) { + size_t nnr = this->get_nnr(); + if(this->allocated) + {// delete existed memory of this->wrapper_pointer + delete[] this->wrapper_pointer; + this->allocated = false; + } if(data_array == nullptr) { -#ifdef _OPENMP -#pragma omp parallel for -#endif - for(int it=0;itatom_pairs.size();it++) - { - this->atom_pairs[it].allocate(nullptr, is_zero); - } + // use this->wrapper_pointer as data_array + this->allocated = true; + this->wrapper_pointer = new T[nnr]; + ModuleBase::GlobalFunc::ZEROS(this->wrapper_pointer, nnr); + data_array = this->wrapper_pointer; } else { - for(int it=0;itatom_pairs.size();it++) + // use data_array to replace this->wrapper_pointer + this->wrapper_pointer = data_array; + if(is_zero) { - this->atom_pairs[it].allocate(data_array, is_zero); - // move data_array pointer for the next AtomPair - data_array += this->atom_pairs[it].get_R_size() * this->atom_pairs[it].get_size(); + ModuleBase::GlobalFunc::ZEROS(this->wrapper_pointer, nnr); } } + for(int it=0;itatom_pairs.size();it++) + { + this->atom_pairs[it].allocate(data_array, false); + // move data_array pointer for the next AtomPair + data_array += this->atom_pairs[it].get_R_size() * this->atom_pairs[it].get_size(); + } } // set_zero diff --git a/source/module_hamilt_lcao/module_hcontainer/hcontainer.h b/source/module_hamilt_lcao/module_hcontainer/hcontainer.h index afbf636ed8..d4d4721154 100644 --- a/source/module_hamilt_lcao/module_hcontainer/hcontainer.h +++ b/source/module_hamilt_lcao/module_hcontainer/hcontainer.h @@ -168,6 +168,7 @@ class HContainer /** * @brief copy constructor * when data_array is not nullptr, new HContainer will be wrapper for data_array + * data of HR_in will not be copied, please call add() after this constructor to copy data. */ HContainer(const HContainer& HR_in, T* data_array = nullptr); @@ -448,8 +449,12 @@ class HContainer /** * @brief if wrapper_pointer is not nullptr, this HContainer is a wrapper + * there is only one case that "wrapper_pointer == nullptr": + * HContainer is constructed by allocated AtomPairs by insert_pair() + * in other cases, wrapper_pointer is not nullptr and is memory pool of AtomPairs */ T* wrapper_pointer = nullptr; + bool allocated = false; /** * @brief pointer of Parallel_Orbitals, which is used to get atom-pair information diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_transfer.cpp b/source/module_hamilt_lcao/module_hcontainer/test/test_transfer.cpp index 8e07d2942e..40a7e387fe 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/test_transfer.cpp +++ b/source/module_hamilt_lcao/module_hcontainer/test/test_transfer.cpp @@ -105,7 +105,7 @@ TEST_F(TransferTest, serialToPara) int atom_i = atom_pair.get_atom_i(); int atom_j = atom_pair.get_atom_j(); //lambda function to calculate value of array: (atom_i*test_size+atom_j+k)*test_nw + l - auto value = [&](int k, int l) -> double {return (((atom_i*test_nw+k)*test_size+atom_j)*test_nw + l);}; + auto value = [&](int k, int l) -> double {return ((double(atom_i*test_nw+k)*test_size+atom_j)*test_nw + l);}; double* data = atom_pair.get_pointer(0); for(int k = 0; k < test_nw; k++) { @@ -135,7 +135,7 @@ TEST_F(TransferTest, serialToPara) int atom_i = atom_pair.get_atom_i(); int atom_j = atom_pair.get_atom_j(); //lambda function to calculate value of array: (atom_i*test_size+atom_j+k)*test_nw + l - auto value = [&](int k, int l) -> double {return (((atom_i*test_nw+k)*test_size+atom_j)*test_nw + l);}; + auto value = [&](int k, int l) -> double {return ((double(atom_i*test_nw+k)*test_size+atom_j)*test_nw + l);}; double* data = atom_pair.get_pointer(0); auto row_indexes = paraV->get_indexes_row(atom_i); auto col_indexes = paraV->get_indexes_col(atom_j); @@ -290,7 +290,7 @@ TEST_F(TransferTest, serialAllToParaAll) int atom_i = atom_pair.get_atom_i(); int atom_j = atom_pair.get_atom_j(); //lambda function to calculate value of array: (atom_i*test_size+atom_j+k)*test_nw + l - auto value = [&](int k, int l) -> double {return (((atom_i*test_nw+k)*test_size+atom_j)*test_nw + l);}; + auto value = [&](int k, int l) -> double {return ((double(atom_i*test_nw+k)*test_size+atom_j)*test_nw + l);}; double* data = atom_pair.get_pointer(0); for(int k = 0; k < test_nw; k++) { @@ -319,7 +319,7 @@ TEST_F(TransferTest, serialAllToParaAll) int atom_i = atom_pair.get_atom_i(); int atom_j = atom_pair.get_atom_j(); //lambda function to calculate value of array: (atom_i*test_size+atom_j+k)*test_nw + l - auto value = [&](int k, int l) -> double {return (((atom_i*test_nw+k)*test_size+atom_j)*test_nw + l)*dsize;}; + auto value = [&](int k, int l) -> double {return ((double(atom_i*test_nw+k)*test_size+atom_j)*test_nw + l)*dsize;}; double* data = atom_pair.get_pointer(0); auto row_indexes = paraV->get_indexes_row(atom_i); auto col_indexes = paraV->get_indexes_col(atom_j); @@ -355,7 +355,7 @@ TEST_F(TransferTest, paraAllToserialAll) int atom_i = atom_pair.get_atom_i(); int atom_j = atom_pair.get_atom_j(); //lambda function to calculate value of array: (atom_i*test_size+atom_j+k)*test_nw + l - auto value = [&](int k, int l) -> double {return (((atom_i*test_nw+k)*test_size+atom_j)*test_nw + l);}; + auto value = [&](int k, int l) -> double {return ((double(atom_i*test_nw+k)*test_size+atom_j)*test_nw + l);}; double* data = atom_pair.get_pointer(0); auto row_indexes = paraV->get_indexes_row(atom_i); auto col_indexes = paraV->get_indexes_col(atom_j); @@ -389,7 +389,7 @@ TEST_F(TransferTest, paraAllToserialAll) int atom_i = atom_pair.get_atom_i(); int atom_j = atom_pair.get_atom_j(); //lambda function to calculate value of array: (atom_i*test_size+atom_j+k)*test_nw + l - auto value = [&](int k, int l) -> double {return (((atom_i*test_nw+k)*test_size+atom_j)*test_nw + l);}; + auto value = [&](int k, int l) -> double {return ((double(atom_i*test_nw+k)*test_size+atom_j)*test_nw + l);}; double* data = atom_pair.get_pointer(0); for(int k = 0; k < test_nw; k++) { From 23c73613843c406d51a9df1379848afe5e16ce65 Mon Sep 17 00:00:00 2001 From: Qianrui Liu <76200646+Qianruipku@users.noreply.github.com> Date: Sat, 25 Nov 2023 12:59:15 +0800 Subject: [PATCH 7/8] Refactor: charge_mixing (#3250) * Refactor: charge_mixing Before: only one mixing_beta can be used for this mixing After: We can define any form of mixing_beta function. * update results * add some time for Ctest since Autotest nearly cost 1500s --- .github/workflows/test.yml | 2 +- source/Makefile.Objects | 4 + source/module_base/CMakeLists.txt | 4 + .../module_mixing/broyden_mixing.cpp | 200 +++++++++++ .../module_mixing/broyden_mixing.h | 234 ++----------- source/module_base/module_mixing/mixing.cpp | 113 ++++++ source/module_base/module_mixing/mixing.h | 91 ++--- .../module_base/module_mixing/mixing_data.cpp | 21 +- .../module_mixing/plain_mixing.cpp | 99 ++++++ .../module_base/module_mixing/plain_mixing.h | 130 +++---- .../module_mixing/pulay_mixing.cpp | 182 ++++++++++ .../module_base/module_mixing/pulay_mixing.h | 219 ++---------- .../module_mixing/test/mixing_test.cpp | 88 +++-- .../module_elecstate/module_charge/charge.h | 2 +- .../module_charge/charge_mixing.cpp | 331 +++++++++++------- .../module_charge/charge_mixing.h | 87 +++-- .../test/charge_mixing_test.cpp | 183 ++++++++-- source/module_esolver/esolver_ks.cpp | 35 +- .../module_io/test/for_testing_input_conv.h | 12 +- .../101_PW_15_pseudopots_LibxcLDA/result.ref | 8 +- tests/integrate/103_PW_15_CS_CF/result.ref | 10 +- .../103_PW_15_CS_CF_bspline/result.ref | 10 +- tests/integrate/103_PW_OU_CS_CF/result.ref | 10 +- tests/integrate/107_PW_outWfcPw/result.ref | 18 +- tests/integrate/107_PW_outWfcR/result.ref | 16 +- tests/integrate/108_PW_RE/result.ref | 10 +- tests/integrate/108_PW_RE_MG/result.ref | 8 +- tests/integrate/109_PW_CR_fix_ac/result.ref | 10 +- tests/integrate/109_PW_CR_fix_b/result.ref | 10 +- tests/integrate/109_PW_CR_fix_bc/result.ref | 10 +- tests/integrate/109_PW_CR_fix_c/result.ref | 10 +- .../integrate/109_PW_CR_moveatoms/result.ref | 10 +- tests/integrate/110_PW_SY/result.ref | 10 +- tests/integrate/112_PW_dipole/result.ref | 10 +- tests/integrate/112_PW_efield/result.ref | 10 +- tests/integrate/113_PW_gatefield/result.ref | 10 +- tests/integrate/115_PW_sol_H2O/result.ref | 12 +- tests/integrate/120_PW_KP_MD_MSST/result.ref | 10 +- .../120_PW_KP_MD_MSST_level2/result.ref | 10 +- tests/integrate/120_PW_KP_MD_NPT/result.ref | 10 +- tests/integrate/120_PW_KP_MD_NVT/result.ref | 10 +- tests/integrate/170_PW_MD_1O/result.ref | 10 +- tests/integrate/170_PW_MD_2O/result.ref | 10 +- .../201_NO_KP_DJ_CF_CS_GaAs/result.ref | 10 +- .../integrate/204_NO_KP_AFM/mulliken.txt.ref | 165 +++++---- tests/integrate/204_NO_KP_AFM/result.ref | 8 +- tests/integrate/270_NO_MD_1O/result.ref | 10 +- 47 files changed, 1463 insertions(+), 1019 deletions(-) create mode 100644 source/module_base/module_mixing/broyden_mixing.cpp create mode 100644 source/module_base/module_mixing/mixing.cpp create mode 100644 source/module_base/module_mixing/plain_mixing.cpp create mode 100644 source/module_base/module_mixing/pulay_mixing.cpp mode change 100644 => 100755 tests/integrate/204_NO_KP_AFM/result.ref diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 58bd6ea54f..419b080ff1 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -25,4 +25,4 @@ jobs: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V" + cmake --build build --target test ARGS="-V --timeout 1600" diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 225d67a98c..65f842b3c0 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -147,6 +147,10 @@ OBJS_BASE=abfs-vector3_order.o\ cubic_spline.o\ spherical_bessel_transformer.o\ mixing_data.o\ + mixing.o\ + plain_mixing.o\ + pulay_mixing.o\ + broyden_mixing.o\ OBJS_CELL=atom_pseudo.o\ diff --git a/source/module_base/CMakeLists.txt b/source/module_base/CMakeLists.txt index 5fb8bd0dd5..b6d362d5ec 100644 --- a/source/module_base/CMakeLists.txt +++ b/source/module_base/CMakeLists.txt @@ -54,6 +54,10 @@ add_library( formatter_table.cpp formatter_contextfmt.cpp module_mixing/mixing_data.cpp + module_mixing/mixing.cpp + module_mixing/plain_mixing.cpp + module_mixing/pulay_mixing.cpp + module_mixing/broyden_mixing.cpp ${LIBM_SRC} ) diff --git a/source/module_base/module_mixing/broyden_mixing.cpp b/source/module_base/module_mixing/broyden_mixing.cpp new file mode 100644 index 0000000000..95caba2b5b --- /dev/null +++ b/source/module_base/module_mixing/broyden_mixing.cpp @@ -0,0 +1,200 @@ +#include "broyden_mixing.h" + +#include "module_base/lapack_connector.h" +#include "module_base/memory.h" +#include "module_base/module_container/base/third_party/blas.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" +namespace Base_Mixing +{ +template void Broyden_Mixing::tem_push_data(Mixing_Data& mdata, + const double* data_in, + const double* data_out, + std::function screen, + std::function mix, + const bool& need_calcoef); +template void Broyden_Mixing::tem_push_data( + Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + std::function*, const std::complex*, const std::complex*)> mix, + const bool& need_calcoef); + +template +void Broyden_Mixing::tem_push_data(Mixing_Data& mdata, + const FPTYPE* data_in, + const FPTYPE* data_out, + std::function screen, + std::function mix, + const bool& need_calcoef) +{ + const size_t length = mdata.length; + std::vector F_tmp(length); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + F_tmp[i] = data_out[i] - data_in[i]; + } + + // get screened F + if (screen != nullptr) + screen(F_tmp.data()); + + // container::Tensor data = data_in + mixing_beta * F; + std::vector data(length); + mix(data.data(), data_in, F_tmp.data()); + + mdata.push(data.data()); + + if (!need_calcoef) + return; + + if (address != &mdata && address != nullptr) + ModuleBase::WARNING_QUIT( + "Broyden_Mixing", + "One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients"); + + FPTYPE* FP_dF = static_cast(dF); + FPTYPE* FP_F = static_cast(F); + if (mdata.ndim_use == 1) + { + address = &mdata; + // allocate + if (F != nullptr) + free(F); + F = malloc(sizeof(FPTYPE) * length); + FP_F = static_cast(F); + if (dF != nullptr) + free(dF); + dF = malloc(sizeof(FPTYPE) * length * mixing_ndim); + FP_dF = static_cast(dF); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + FP_F[i] = F_tmp[i]; + } + } + else + { + this->ndim_cal_dF = std::min(this->ndim_cal_dF + 1, this->mixing_ndim); + start_dF = (this->start_dF + 1) % this->mixing_ndim; +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + FP_F[i] = F_tmp[i]; + // dF{n} = F{n-1} - F{n} = -(F{n} - F{n-1}) + FP_dF[start_dF * length + i] -= FP_F[i]; + } + } +}; + +template void Broyden_Mixing::tem_cal_coef(const Mixing_Data& mdata, + std::function inner_product); +template void Broyden_Mixing::tem_cal_coef( + const Mixing_Data& mdata, + std::function*, std::complex*)> inner_product); + +template +void Broyden_Mixing::tem_cal_coef(const Mixing_Data& mdata, std::function inner_product) +{ + ModuleBase::TITLE("Charge_Mixing", "Simplified_Broyden_mixing"); + ModuleBase::timer::tick("Charge", "Broyden_mixing"); + if (address != &mdata && address != nullptr) + ModuleBase::WARNING_QUIT( + "Broyden_mixing", + "One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients"); + const int length = mdata.length; + FPTYPE* FP_dF = static_cast(dF); + FPTYPE* FP_F = static_cast(F); + if (ndim_cal_dF > 0) + { + ModuleBase::matrix beta_tmp(ndim_cal_dF, ndim_cal_dF); + // beta(i, j) = + for (int i = 0; i < ndim_cal_dF; ++i) + { + FPTYPE* dFi = FP_dF + i * length; + for (int j = i; j < ndim_cal_dF; ++j) + { + if (i != start_dF && j != start_dF) + { + beta_tmp(i, j) = beta(i, j); + } + else + { + FPTYPE* dFj = FP_dF + j * length; + beta(i, j) = beta_tmp(i, j) = inner_product(dFi, dFj); + } + if (j != i) + { + beta_tmp(j, i) = beta_tmp(i, j); + } + } + } + double* work = new double[ndim_cal_dF]; + int* iwork = new int[ndim_cal_dF]; + char uu = 'U'; + int info; + dsytrf_(&uu, &ndim_cal_dF, beta_tmp.c, &ndim_cal_dF, iwork, work, &ndim_cal_dF, &info); + if (info != 0) + ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when factorizing beta."); + dsytri_(&uu, &ndim_cal_dF, beta_tmp.c, &ndim_cal_dF, iwork, work, &info); + if (info != 0) + ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when DSYTRI beta."); + for (int i = 0; i < ndim_cal_dF; ++i) + { + for (int j = i + 1; j < ndim_cal_dF; ++j) + { + beta_tmp(i, j) = beta_tmp(j, i); + } + } + for (int i = 0; i < ndim_cal_dF; ++i) + { + FPTYPE* dFi = FP_dF + i * length; + work[i] = inner_product(dFi, FP_F); + } + // gamma[i] = \sum_j beta_tmp(i,j) * work[j] + std::vector gamma(ndim_cal_dF); + container::BlasConnector::gemv('N', + ndim_cal_dF, + ndim_cal_dF, + 1.0, + beta_tmp.c, + ndim_cal_dF, + work, + 1, + 0.0, + gamma.data(), + 1); + coef[mdata.start] = 1 + gamma[dFindex_move(0)]; + for (int i = 1; i < ndim_cal_dF; ++i) + { + coef[mdata.index_move(-i)] = gamma[dFindex_move(-i)] - gamma[dFindex_move(-i + 1)]; + } + coef[mdata.index_move(-ndim_cal_dF)] = -gamma[dFindex_move(-ndim_cal_dF + 1)]; + + delete[] work; + delete[] iwork; + } + else + { + coef[0] = 1.0; + } + + FPTYPE* dFnext = FP_dF + dFindex_move(1) * length; +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + dFnext[i] = FP_F[i]; + } + ModuleBase::timer::tick("Charge", "Broyden_mixing"); +}; +} // namespace Base_Mixing \ No newline at end of file diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h index 1b3ee66ff9..d3fbbd82f3 100755 --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -1,12 +1,7 @@ #ifndef BROYDEN_MIXING_H_ #define BROYDEN_MIXING_H_ #include "mixing.h" -#include "module_base/lapack_connector.h" #include "module_base/matrix.h" -#include "module_base/memory.h" -#include "module_base/timer.h" -#include "module_base/tool_title.h" -#include "module_base/global_variable.h" namespace Base_Mixing { @@ -30,21 +25,16 @@ namespace Base_Mixing class Broyden_Mixing : public Mixing { public: - Broyden_Mixing(const int& mixing_ndim, const double& mixing_beta) + Broyden_Mixing(const int& mixing_ndim) { this->mixing_ndim = mixing_ndim; this->data_ndim = mixing_ndim + 1; - this->mixing_beta = mixing_beta; this->coef = std::vector(mixing_ndim + 1); this->beta = ModuleBase::matrix(mixing_ndim, mixing_ndim, true); - if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) - { - this->two_beta = 0; - } - else if (GlobalV::NSPIN == 2) - { - this->two_beta = 1; - } + } + Broyden_Mixing(const int& mixing_ndim, const double& mixing_beta) : Broyden_Mixing(mixing_ndim) + { + this->mixing_beta = mixing_beta; } virtual ~Broyden_Mixing() override { @@ -71,6 +61,7 @@ class Broyden_Mixing : public Mixing * @param data_in x_in * @param data_out x_out = f(x_in) * @param screen pointer to the screen function for Ker-Ker mixing + * @param mix (double* out, const double* in, const double* residual) calculate 'out' with 'in' and residual * @param need_calcoef whether need to calculate the coef * */ @@ -78,17 +69,20 @@ class Broyden_Mixing : public Mixing const double* data_in, const double* data_out, std::function screen, + std::function mix, const bool& need_calcoef) override { - this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + this->tem_push_data(mdata, data_in, data_out, screen, mix, need_calcoef); }; - virtual void push_data(Mixing_Data& mdata, - const std::complex* data_in, - const std::complex* data_out, - std::function*)> screen, - const bool& need_calcoef) override + virtual void push_data( + Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + std::function*, const std::complex*, const std::complex*)> mix, + const bool& need_calcoef) override { - this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + this->tem_push_data(mdata, data_in, data_out, screen, mix, need_calcoef); }; /** @@ -115,6 +109,7 @@ class Broyden_Mixing : public Mixing * @param data_in x_in * @param data_out x_out = f(x_in) * @param screen pointer to the screen function for Ker-Ker mixing + * @param mix (double* out, const double* in, const double* residual) calculate 'out' with 'in' and residual * @param need_calcoef whether need to calculate the coef * */ @@ -123,101 +118,8 @@ class Broyden_Mixing : public Mixing const FPTYPE* data_in, const FPTYPE* data_out, std::function screen, - const bool& need_calcoef) - { - const size_t length = mdata.length; - std::vector F_tmp(length); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - F_tmp[i] = data_out[i] - data_in[i]; - } - // get screened F - if (screen != nullptr) - screen(F_tmp.data()); - // container::Tensor data = data_in + mixing_beta * F; - std::vector data(length); - // mix density and magnetic density sperately - if (this->two_beta == 0) - { - // rho_tot -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; - } - } - else if (this->two_beta == 1) - { - // rho_tot -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length / 2; ++i) - { - data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; - } - // magnetism -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = length / 2; i < length; ++i) - { - data[i] = data_in[i] + GlobalV::MIXING_BETA_MAG * F_tmp[i]; - } - - } - mdata.push(data.data()); - - if (!need_calcoef) - return; - - if (address != &mdata && address != nullptr) - ModuleBase::WARNING_QUIT( - "Broyden_Mixing", - "One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients"); - - FPTYPE* FP_dF = static_cast(dF); - FPTYPE* FP_F = static_cast(F); - if (mdata.ndim_use == 1) - { - address = &mdata; - // allocate - if (F != nullptr) - free(F); - F = malloc(sizeof(FPTYPE) * length); - FP_F = static_cast(F); - if (dF != nullptr) - free(dF); - dF = malloc(sizeof(FPTYPE) * length * mixing_ndim); - FP_dF = static_cast(dF); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - FP_F[i] = F_tmp[i]; - } - } - else - { - this->ndim_cal_dF = std::min(this->ndim_cal_dF + 1, this->mixing_ndim); - start_dF = (this->start_dF + 1) % this->mixing_ndim; -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - FP_F[i] = F_tmp[i]; - // dF{n} = F{n-1} - F{n} = -(F{n} - F{n-1}) - FP_dF[start_dF * length + i] -= FP_F[i]; - } - } - }; + std::function mix, + const bool& need_calcoef); /** * @brief calculate coeficients for mixing @@ -226,101 +128,7 @@ class Broyden_Mixing : public Mixing * @param inner_product pointer to the inner dot function */ template - void tem_cal_coef(const Mixing_Data& mdata, std::function inner_product) - { - ModuleBase::TITLE("Charge_Mixing", "Simplified_Broyden_mixing"); - ModuleBase::timer::tick("Charge", "Broyden_mixing"); - if (address != &mdata && address != nullptr) - ModuleBase::WARNING_QUIT( - "Broyden_mixing", - "One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients"); - const int length = mdata.length; - FPTYPE* FP_dF = static_cast(dF); - FPTYPE* FP_F = static_cast(F); - if (ndim_cal_dF > 0) - { - ModuleBase::matrix beta_tmp(ndim_cal_dF, ndim_cal_dF); - // beta(i, j) = - for (int i = 0; i < ndim_cal_dF; ++i) - { - FPTYPE* dFi = FP_dF + i * length; - for (int j = i; j < ndim_cal_dF; ++j) - { - if (i != start_dF && j != start_dF) - { - beta_tmp(i, j) = beta(i, j); - } - else - { - FPTYPE* dFj = FP_dF + j * length; - beta(i, j) = beta_tmp(i, j) = inner_product(dFi, dFj); - } - if (j != i) - { - beta_tmp(j, i) = beta_tmp(i, j); - } - } - } - double* work = new double[ndim_cal_dF]; - int* iwork = new int[ndim_cal_dF]; - char uu = 'U'; - int info; - dsytrf_(&uu, &ndim_cal_dF, beta_tmp.c, &ndim_cal_dF, iwork, work, &ndim_cal_dF, &info); - if (info != 0) - ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when factorizing beta."); - dsytri_(&uu, &ndim_cal_dF, beta_tmp.c, &ndim_cal_dF, iwork, work, &info); - if (info != 0) - ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when DSYTRI beta."); - for (int i = 0; i < ndim_cal_dF; ++i) - { - for (int j = i + 1; j < ndim_cal_dF; ++j) - { - beta_tmp(i, j) = beta_tmp(j, i); - } - } - for (int i = 0; i < ndim_cal_dF; ++i) - { - FPTYPE* dFi = FP_dF + i * length; - work[i] = inner_product(dFi, FP_F); - } - // gamma[i] = \sum_j beta_tmp(i,j) * work[j] - std::vector gamma(ndim_cal_dF); - container::BlasConnector::gemv('N', - ndim_cal_dF, - ndim_cal_dF, - 1.0, - beta_tmp.c, - ndim_cal_dF, - work, - 1, - 0.0, - gamma.data(), - 1); - coef[mdata.start] = 1 + gamma[dFindex_move(0)]; - for (int i = 1; i < ndim_cal_dF; ++i) - { - coef[mdata.index_move(-i)] = gamma[dFindex_move(-i)] - gamma[dFindex_move(-i + 1)]; - } - coef[mdata.index_move(-ndim_cal_dF)] = -gamma[dFindex_move(-ndim_cal_dF + 1)]; - - delete[] work; - delete[] iwork; - } - else - { - coef[0] = 1.0; - } - - FPTYPE* dFnext = FP_dF + dFindex_move(1) * length; -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - dFnext[i] = FP_F[i]; - } - ModuleBase::timer::tick("Charge", "Broyden_mixing"); - }; + void tem_cal_coef(const Mixing_Data& mdata, std::function inner_product); private: // F = data_out - data_in @@ -343,8 +151,6 @@ class Broyden_Mixing : public Mixing } // the number of calculated dF int ndim_cal_dF = 0; - // if we should considere two beta - int two_beta = 0; }; } // namespace Base_Mixing #endif \ No newline at end of file diff --git a/source/module_base/module_mixing/mixing.cpp b/source/module_base/module_mixing/mixing.cpp new file mode 100644 index 0000000000..bd522bc60b --- /dev/null +++ b/source/module_base/module_mixing/mixing.cpp @@ -0,0 +1,113 @@ +#include "mixing.h" + +#include "module_base/module_container/base/third_party/blas.h" +namespace Base_Mixing +{ + +void Mixing::push_data(Mixing_Data& mdata, + const double* data_in, + const double* data_out, + std::function screen, + const bool& need_calcoef) +{ + const size_t length = mdata.length; + this->push_data( + mdata, + data_in, + data_out, + screen, + [this, length](double* out, const double* in, const double* sres) { +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for (int i = 0; i < length; ++i) + { + out[i] = in[i] + this->mixing_beta * sres[i]; + } + }, + need_calcoef); + return; +} + +void Mixing::push_data(Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + const bool& need_calcoef) +{ + const size_t length = mdata.length; + this->push_data( + mdata, + data_in, + data_out, + screen, + [this, length](std::complex* out, const std::complex* in, const std::complex* sres) { +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 256) +#endif + for (int i = 0; i < length; ++i) + { + out[i] = in[i] + this->mixing_beta * sres[i]; + } + }, + need_calcoef); + return; +} + +void Mixing::mix_data(const Mixing_Data& mdata, double* data_mix) +{ + if (mdata.length <= 0) + return; + double* FP_data = static_cast(mdata.data); + if (mdata.ndim_use == 1) + { +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 512) +#endif + for (int i = 0; i < mdata.length; ++i) + data_mix[i] = FP_data[i]; + return; + } + container::BlasConnector::gemv('N', + mdata.length, + mdata.ndim_use, + 1.0, + FP_data, + mdata.length, + coef.data(), + 1, + 0.0, + data_mix, + 1); +} +void Mixing::mix_data(const Mixing_Data& mdata, std::complex* data_mix) +{ + if (mdata.length <= 0) + return; + std::complex* FP_data = static_cast*>(mdata.data); + if (mdata.ndim_use == 1) + { +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 256) +#endif + for (int i = 0; i < mdata.length; ++i) + data_mix[i] = FP_data[i]; + return; + } + // conver coef to complex + std::vector> coef_complex(coef.size()); + for (int i = 0; i < coef.size(); ++i) + coef_complex[i] = coef[i]; + container::BlasConnector::gemv('N', + mdata.length, + mdata.ndim_use, + 1.0, + FP_data, + mdata.length, + coef_complex.data(), + 1, + 0.0, + data_mix, + 1); +} +} // namespace Base_Mixing \ No newline at end of file diff --git a/source/module_base/module_mixing/mixing.h b/source/module_base/module_mixing/mixing.h index ff2e9d76eb..ba0226ee79 100644 --- a/source/module_base/module_mixing/mixing.h +++ b/source/module_base/module_mixing/mixing.h @@ -3,7 +3,7 @@ #include #include "mixing_data.h" -#include "module_base/module_container/base/third_party/blas.h" + namespace Base_Mixing { @@ -41,6 +41,7 @@ class Mixing * @param data_in x_in * @param data_out x_out = f(x_in) * @param screen pointer to the screen function for Ker-Ker mixing + * @param mix (double* out, const double* in, const double* residual) calculate 'out' with 'in' and residual * @param need_calcoef whether need to calculate the coef * */ @@ -48,15 +49,39 @@ class Mixing const double* data_in, const double* data_out, std::function screen, + std::function mix, const bool& need_calcoef) = 0; + virtual void push_data( + Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + std::function*, const std::complex*, const std::complex*)> mix, + const bool& need_calcoef) + = 0; + + /** + * @brief + * + * @param mdata store information of this iterative step + * @param data_in x_in + * @param data_out x_out = f(x_in) + * @param screen pointer to the screen function for Ker-Ker mixing + * @param need_calcoef whether need to calculate the coef + * + */ + virtual void push_data(Mixing_Data& mdata, + const double* data_in, + const double* data_out, + std::function screen, + const bool& need_calcoef); virtual void push_data(Mixing_Data& mdata, const std::complex* data_in, const std::complex* data_out, std::function*)> screen, - const bool& need_calcoef) - = 0; - + const bool& need_calcoef); + /** * @brief calculate coeficients for mixing * @@ -74,62 +99,8 @@ class Mixing * @param mdata Mixing_Data * @param data_mix output data */ - void mix_data(const Mixing_Data& mdata, double* data_mix) - { - if (mdata.length <= 0) - return; - double* FP_data = static_cast(mdata.data); - if (mdata.ndim_use == 1) - { -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 512) -#endif - for (int i = 0; i < mdata.length; ++i) - data_mix[i] = FP_data[i]; - return; - } - container::BlasConnector::gemv('N', - mdata.length, - mdata.ndim_use, - 1.0, - FP_data, - mdata.length, - coef.data(), - 1, - 0.0, - data_mix, - 1); - } - void mix_data(const Mixing_Data& mdata, std::complex* data_mix) - { - if (mdata.length <= 0) - return; - std::complex* FP_data = static_cast*>(mdata.data); - if (mdata.ndim_use == 1) - { -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 256) -#endif - for (int i = 0; i < mdata.length; ++i) - data_mix[i] = FP_data[i]; - return; - } - // conver coef to complex - std::vector> coef_complex(coef.size()); - for (int i = 0; i < coef.size(); ++i) - coef_complex[i] = coef[i]; - container::BlasConnector::gemv('N', - mdata.length, - mdata.ndim_use, - 1.0, - FP_data, - mdata.length, - coef_complex.data(), - 1, - 0.0, - data_mix, - 1); - } + void mix_data(const Mixing_Data& mdata, double* data_mix); + void mix_data(const Mixing_Data& mdata, std::complex* data_mix); /** * @brief reset mixing diff --git a/source/module_base/module_mixing/mixing_data.cpp b/source/module_base/module_mixing/mixing_data.cpp index a257f4e788..6c41757ee3 100644 --- a/source/module_base/module_mixing/mixing_data.cpp +++ b/source/module_base/module_mixing/mixing_data.cpp @@ -3,30 +3,35 @@ namespace Base_Mixing { -Mixing_Data::Mixing_Data(const int& ndim, const int& length, const size_t &type_size) +Mixing_Data::Mixing_Data(const int& ndim, const int& length, const size_t& type_size) { this->ndim_tot = ndim; this->length = length; - this->data = malloc(ndim * length * type_size); + if (ndim * length > 0) + { + this->data = malloc(ndim * length * type_size); + } } Mixing_Data::~Mixing_Data() { - if(this->data != nullptr) + if (this->data != nullptr) free(this->data); } -void Mixing_Data::resize(const int& ndim, const int& length, const size_t &type_size) +void Mixing_Data::resize(const int& ndim, const int& length, const size_t& type_size) { this->ndim_tot = ndim; this->length = length; - if(this->data != nullptr) + if (this->data != nullptr) free(this->data); - this->data = malloc(ndim * length * type_size); + if (ndim * length > 0) + { + this->data = malloc(ndim * length * type_size); + } this->start = -1; this->ndim_use = 0; this->ndim_history = 0; } - -} +} // namespace Base_Mixing diff --git a/source/module_base/module_mixing/plain_mixing.cpp b/source/module_base/module_mixing/plain_mixing.cpp new file mode 100644 index 0000000000..025cc67b1e --- /dev/null +++ b/source/module_base/module_mixing/plain_mixing.cpp @@ -0,0 +1,99 @@ +#include "plain_mixing.h" + +#include "module_base/memory.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" +namespace Base_Mixing +{ +template void Plain_Mixing::tem_push_data(Mixing_Data& mdata, + const double* data_in, + const double* data_out, + std::function screen, + std::function mix, + const bool& need_calcoef); +template void Plain_Mixing::tem_push_data( + Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + std::function*, const std::complex*, const std::complex*)> mix, + const bool& need_calcoef); + +template +void Plain_Mixing::tem_push_data(Mixing_Data& mdata, + const FPTYPE* data_in, + const FPTYPE* data_out, + std::function screen, + std::function mix, + const bool& need_calcoef) +{ + const size_t length = mdata.length; + std::vector F_tmp(length); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + F_tmp[i] = data_out[i] - data_in[i]; + } + + // get screened F + if (screen != nullptr) + screen(F_tmp.data()); + + // container::Tensor data = data_in + mixing_beta * F; + std::vector data(length); + mix(data.data(), data_in, F_tmp.data()); + + mdata.push(data.data()); +}; + +template void Plain_Mixing::simple_mix(double* data_new, + const double* data_in, + const double* data_out, + const int& length, + std::function screen); +template void Plain_Mixing::simple_mix(std::complex* data_new, + const std::complex* data_in, + const std::complex* data_out, + const int& length, + std::function*)> screen); +template +void Plain_Mixing::simple_mix(FPTYPE* data_new, + const FPTYPE* data_in, + const FPTYPE* data_out, + const int& length, + std::function screen) +{ + if (screen == nullptr) + { +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int ig = 0; ig < length; ig++) + { + data_new[ig] = data_in[ig] + this->mixing_beta * (data_out[ig] - data_in[ig]); + } + } + else + { + std::vector F_tmp(length); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + F_tmp[i] = data_out[i] - data_in[i]; + } + screen(F_tmp.data()); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + data_new[i] = data_in[i] + this->mixing_beta * F_tmp[i]; + } + } +} + +} // namespace Base_Mixing \ No newline at end of file diff --git a/source/module_base/module_mixing/plain_mixing.h b/source/module_base/module_mixing/plain_mixing.h index c87e2ee4a2..e7e3c87def 100644 --- a/source/module_base/module_mixing/plain_mixing.h +++ b/source/module_base/module_mixing/plain_mixing.h @@ -1,10 +1,6 @@ #ifndef PLAIN_MIXING_H_ #define PLAIN_MIXING_H_ #include "mixing.h" -#include "module_base/memory.h" -#include "module_base/timer.h" -#include "module_base/tool_title.h" -#include "module_base/global_variable.h" namespace Base_Mixing { @@ -15,19 +11,13 @@ namespace Base_Mixing class Plain_Mixing : public Mixing { public: - Plain_Mixing(const double& mixing_beta) + Plain_Mixing() { - this->mixing_beta = mixing_beta; - this->data_ndim = 1; this->coef = std::vector(1, 1.0); - if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) - { - this->two_beta = 0; - } - else if (GlobalV::NSPIN == 2) - { - this->two_beta = 1; - } + } + Plain_Mixing(const double& mixing_beta) : Plain_Mixing() + { + this->mixing_beta = mixing_beta; } virtual ~Plain_Mixing() override{}; @@ -47,6 +37,7 @@ class Plain_Mixing : public Mixing * @param data_in x_in * @param data_out x_out = f(x_in) * @param screen pointer to the screen function for Ker-Ker mixing + * @param mix (double* out, const double* in, const double* residual) calculate 'out' with 'in' and residual * @param need_calcoef whether need to calculate the coef * */ @@ -54,17 +45,20 @@ class Plain_Mixing : public Mixing const double* data_in, const double* data_out, std::function screen, + std::function mix, const bool& need_calcoef) override { - this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + this->tem_push_data(mdata, data_in, data_out, screen, mix, need_calcoef); }; - virtual void push_data(Mixing_Data& mdata, - const std::complex* data_in, - const std::complex* data_out, - std::function*)> screen, - const bool& need_calcoef) override + virtual void push_data( + Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + std::function*, const std::complex*, const std::complex*)> mix, + const bool& need_calcoef) override { - this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + this->tem_push_data(mdata, data_in, data_out, screen, mix, need_calcoef); }; /** @@ -83,6 +77,29 @@ class Plain_Mixing : public Mixing return; } + /** + * @brief Simple plain mixing + * data_new = data_in + mixing_beta * (data_out - data_in) + * + * @param data_new can be the same as data_in or data_out + */ + void plain_mix(double* data_new, + const double* data_in, + const double* data_out, + const int& length, + std::function screen) + { + this->simple_mix(data_new, data_in, data_out, length, screen); + } + void plain_mix(std::complex* data_new, + const std::complex* data_in, + const std::complex* data_out, + const int& length, + std::function*)> screen) + { + this->simple_mix(data_new, data_in, data_out, length, screen); + } + private: /** * @brief @@ -91,6 +108,7 @@ class Plain_Mixing : public Mixing * @param data_in x_in * @param data_out x_out = f(x_in) * @param screen pointer to the screen function for Ker-Ker mixing + * @param mix (double* out, const double* in, const double* residual) calculate 'out' with 'in' and residual * @param need_calcoef whether need to calculate the coef * */ @@ -99,61 +117,21 @@ class Plain_Mixing : public Mixing const FPTYPE* data_in, const FPTYPE* data_out, std::function screen, - const bool& need_calcoef) - { - const size_t length = mdata.length; - std::vector F_tmp(length); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - F_tmp[i] = data_out[i] - data_in[i]; - } - - // get screened F - if (screen != nullptr) - screen(F_tmp.data()); - - // container::Tensor data = data_in + mixing_beta * F; - std::vector data(length); - if (this->two_beta == 0) - { - // rho_tot -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; - } - } - else if (this->two_beta == 1) - { - // rho_tot -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length / 2; ++i) - { - data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; - } - // magnetism -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = length / 2; i < length; ++i) - { - data[i] = data_in[i] + GlobalV::MIXING_BETA_MAG * F_tmp[i]; - } - - } + std::function mix, + const bool& need_calcoef); - mdata.push(data.data()); - }; - - // if we should considere two beta - int two_beta = 0; + /** + * @brief Simple plain mixing + * data_new = data_in + mixing_beta * (data_out - data_in) + * + * @param data_new can be the same as data_in or data_out + */ + template + void simple_mix(FPTYPE* data_new, + const FPTYPE* data_in, + const FPTYPE* data_out, + const int& length, + std::function screen); }; } // namespace Base_Mixing #endif \ No newline at end of file diff --git a/source/module_base/module_mixing/pulay_mixing.cpp b/source/module_base/module_mixing/pulay_mixing.cpp new file mode 100644 index 0000000000..0c85e8e071 --- /dev/null +++ b/source/module_base/module_mixing/pulay_mixing.cpp @@ -0,0 +1,182 @@ +#include "pulay_mixing.h" + +#include "module_base/lapack_connector.h" +#include "module_base/memory.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" +namespace Base_Mixing +{ +template void Pulay_Mixing::tem_push_data(Mixing_Data& mdata, + const double* data_in, + const double* data_out, + std::function screen, + std::function mix, + const bool& need_calcoef); +template void Pulay_Mixing::tem_push_data( + Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + std::function*, const std::complex*, const std::complex*)> mix, + const bool& need_calcoef); + +template +void Pulay_Mixing::tem_push_data(Mixing_Data& mdata, + const FPTYPE* data_in, + const FPTYPE* data_out, + std::function screen, + std::function mix, + const bool& need_calcoef) +{ + const size_t length = mdata.length; + std::vector F_tmp(length); + +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + F_tmp[i] = data_out[i] - data_in[i]; + } + + // get screened F + if (screen != nullptr) + screen(F_tmp.data()); + + // container::Tensor data = data_in + mixing_beta * F; + std::vector data(length); + mix(data.data(), data_in, F_tmp.data()); + + mdata.push(data.data()); + + if (!need_calcoef) + return; + + if (address != &mdata && address != nullptr) + ModuleBase::WARNING_QUIT( + "Pulay_Mixing", + "One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients"); + + FPTYPE* FP_F = static_cast(F); + if (mdata.ndim_use == 1) + { + address = &mdata; + // allocate + if (F != nullptr) + free(F); + F = malloc(sizeof(FPTYPE) * length * mixing_ndim); + FP_F = static_cast(F); +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + FP_F[i] = F_tmp[i]; + } + } + else + { + start_F = (this->start_F + 1) % this->mixing_ndim; + FPTYPE* FP_startF = FP_F + start_F * length; +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) +#endif + for (int i = 0; i < length; ++i) + { + FP_startF[i] = F_tmp[i]; + } + } +}; + +template void Pulay_Mixing::tem_cal_coef(const Mixing_Data& mdata, + std::function inner_product); +template void Pulay_Mixing::tem_cal_coef( + const Mixing_Data& mdata, + std::function*, std::complex*)> inner_product); + +template +void Pulay_Mixing::tem_cal_coef(const Mixing_Data& mdata, std::function inner_product) +{ + ModuleBase::TITLE("Charge_Mixing", "Pulay_mixing"); + ModuleBase::timer::tick("Charge", "Pulay_mixing"); + if (address != &mdata && address != nullptr) + ModuleBase::WARNING_QUIT( + "Pulay_mixing", + "One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients"); + const int length = mdata.length; + FPTYPE* FP_F = static_cast(F); + + if (mdata.ndim_use > 1) + { + const int ndim_use = mdata.ndim_use; + ModuleBase::matrix beta_tmp(ndim_use, ndim_use); + // beta(i, j) = + for (int i = 0; i < ndim_use; ++i) + { + FPTYPE* Fi = FP_F + i * length; + for (int j = i; j < ndim_use; ++j) + { + if (i != start_F && j != start_F) + { + beta_tmp(i, j) = beta(i, j); + } + else + { + FPTYPE* Fj = FP_F + j * length; + beta(i, j) = beta_tmp(i, j) = inner_product(Fi, Fj); + } + if (j != i) + { + beta(j, i) = beta_tmp(j, i) = beta_tmp(i, j); + } + } + } + + double* work = new double[ndim_use]; + int* iwork = new int[ndim_use]; + char uu = 'U'; + int info; + dsytrf_(&uu, &ndim_use, beta_tmp.c, &ndim_use, iwork, work, &ndim_use, &info); + if (info != 0) + ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when factorizing beta."); + dsytri_(&uu, &ndim_use, beta_tmp.c, &ndim_use, iwork, work, &info); + if (info != 0) + ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when DSYTRI beta."); + for (int i = 0; i < ndim_use; ++i) + { + for (int j = i + 1; j < ndim_use; ++j) + { + beta_tmp(i, j) = beta_tmp(j, i); + } + } + + // coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} + double sum_beta = 0.; + for (int i = 0; i < ndim_use; ++i) + { + for (int j = 0; j < ndim_use; ++j) + { + sum_beta += beta_tmp(j, i); + } + } + for (int i = 0; i < ndim_use; ++i) + { + coef[i] = 0.; + for (int j = 0; j < ndim_use; ++j) + { + coef[i] += beta_tmp(i, j); + } + coef[i] /= sum_beta; + } + delete[] work; + delete[] iwork; + } + else + { + beta(0, 0) = inner_product(FP_F, FP_F); + coef[0] = 1.0; + } + + ModuleBase::timer::tick("Charge", "Pulay_mixing"); +}; +} // namespace Base_Mixing \ No newline at end of file diff --git a/source/module_base/module_mixing/pulay_mixing.h b/source/module_base/module_mixing/pulay_mixing.h index 04bb0e4713..0e6c6de595 100644 --- a/source/module_base/module_mixing/pulay_mixing.h +++ b/source/module_base/module_mixing/pulay_mixing.h @@ -1,12 +1,7 @@ #ifndef PULAY_MIXING_H_ #define PULAY_MIXING_H_ #include "mixing.h" -#include "module_base/lapack_connector.h" #include "module_base/matrix.h" -#include "module_base/memory.h" -#include "module_base/timer.h" -#include "module_base/tool_title.h" -#include "module_base/global_variable.h" namespace Base_Mixing { @@ -24,21 +19,16 @@ namespace Base_Mixing class Pulay_Mixing : public Mixing { public: - Pulay_Mixing(const int& mixing_ndim, const double& mixing_beta) + Pulay_Mixing(const int& mixing_ndim) { this->mixing_ndim = mixing_ndim; this->data_ndim = mixing_ndim; - this->mixing_beta = mixing_beta; this->coef = std::vector(mixing_ndim); this->beta = ModuleBase::matrix(mixing_ndim, mixing_ndim, true); - if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) - { - this->two_beta = 0; - } - else if (GlobalV::NSPIN == 2) - { - this->two_beta = 1; - } + } + Pulay_Mixing(const int& mixing_ndim, const double& mixing_beta) : Pulay_Mixing(mixing_ndim) + { + this->mixing_beta = mixing_beta; } virtual ~Pulay_Mixing() override { @@ -62,6 +52,7 @@ class Pulay_Mixing : public Mixing * @param data_in x_in * @param data_out x_out = f(x_in) * @param screen pointer to the screen function for Ker-Ker mixing + * @param mix (double* out, const double* in, const double* residual) calculate 'out' with 'in' and residual * @param need_calcoef whether need to calculate the coef * */ @@ -69,17 +60,20 @@ class Pulay_Mixing : public Mixing const double* data_in, const double* data_out, std::function screen, + std::function mix, const bool& need_calcoef) override { - this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + this->tem_push_data(mdata, data_in, data_out, screen, mix, need_calcoef); }; - virtual void push_data(Mixing_Data& mdata, - const std::complex* data_in, - const std::complex* data_out, - std::function*)> screen, - const bool& need_calcoef) override + virtual void push_data( + Mixing_Data& mdata, + const std::complex* data_in, + const std::complex* data_out, + std::function*)> screen, + std::function*, const std::complex*, const std::complex*)> mix, + const bool& need_calcoef) override { - this->tem_push_data(mdata, data_in, data_out, screen, need_calcoef); + this->tem_push_data(mdata, data_in, data_out, screen, mix, need_calcoef); }; /** @@ -106,6 +100,7 @@ class Pulay_Mixing : public Mixing * @param data_in x_in * @param data_out x_out = f(x_in) * @param screen pointer to the screen function for Ker-Ker mixing + * @param mix (double* out, const double* in, const double* residual) calculate 'out' with 'in' and residual * @param need_calcoef whether need to calculate the coef * */ @@ -114,97 +109,8 @@ class Pulay_Mixing : public Mixing const FPTYPE* data_in, const FPTYPE* data_out, std::function screen, - const bool& need_calcoef) - { - const size_t length = mdata.length; - std::vector F_tmp(length); - -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - F_tmp[i] = data_out[i] - data_in[i]; - } - - // get screened F - if (screen != nullptr) - screen(F_tmp.data()); - - // container::Tensor data = data_in + mixing_beta * F; - std::vector data(length); - if (this->two_beta == 0) - { - // rho_tot -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; - } - } - else if (this->two_beta == 1) - { - // rho_tot -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length / 2; ++i) - { - data[i] = data_in[i] + this->mixing_beta * F_tmp[i]; - } - // magnetism -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = length / 2; i < length; ++i) - { - data[i] = data_in[i] + GlobalV::MIXING_BETA_MAG * F_tmp[i]; - } - - } - - mdata.push(data.data()); - - if (!need_calcoef) - return; - - if (address != &mdata && address != nullptr) - ModuleBase::WARNING_QUIT( - "Pulay_Mixing", - "One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients"); - - FPTYPE* FP_F = static_cast(F); - if (mdata.ndim_use == 1) - { - address = &mdata; - // allocate - if (F != nullptr) - free(F); - F = malloc(sizeof(FPTYPE) * length * mixing_ndim); - FP_F = static_cast(F); -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - FP_F[i] = F_tmp[i]; - } - } - else - { - start_F = (this->start_F + 1) % this->mixing_ndim; - FPTYPE* FP_startF = FP_F + start_F * length; -#ifdef _OPENMP -#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) -#endif - for (int i = 0; i < length; ++i) - { - FP_startF[i] = F_tmp[i]; - } - } - }; + std::function mix, + const bool& need_calcoef); /** * @brief calculate coeficients for mixing @@ -213,90 +119,7 @@ class Pulay_Mixing : public Mixing * @param inner_product pointer to the inner dot function */ template - void tem_cal_coef(const Mixing_Data& mdata, std::function inner_product) - { - ModuleBase::TITLE("Charge_Mixing", "Pulay_mixing"); - ModuleBase::timer::tick("Charge", "Pulay_mixing"); - if (address != &mdata && address != nullptr) - ModuleBase::WARNING_QUIT( - "Pulay_mixing", - "One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients"); - const int length = mdata.length; - FPTYPE* FP_F = static_cast(F); - - if (mdata.ndim_use > 1) - { - const int ndim_use = mdata.ndim_use; - ModuleBase::matrix beta_tmp(ndim_use, ndim_use); - // beta(i, j) = - for (int i = 0; i < ndim_use; ++i) - { - FPTYPE* Fi = FP_F + i * length; - for (int j = i; j < ndim_use; ++j) - { - if (i != start_F && j != start_F) - { - beta_tmp(i, j) = beta(i, j); - } - else - { - FPTYPE* Fj = FP_F + j * length; - beta(i, j) = beta_tmp(i, j) = inner_product(Fi, Fj); - } - if (j != i) - { - beta(j, i) = beta_tmp(j, i) = beta_tmp(i, j); - } - } - } - - double* work = new double[ndim_use]; - int* iwork = new int[ndim_use]; - char uu = 'U'; - int info; - dsytrf_(&uu, &ndim_use, beta_tmp.c, &ndim_use, iwork, work, &ndim_use, &info); - if (info != 0) - ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when factorizing beta."); - dsytri_(&uu, &ndim_use, beta_tmp.c, &ndim_use, iwork, work, &info); - if (info != 0) - ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when DSYTRI beta."); - for (int i = 0; i < ndim_use; ++i) - { - for (int j = i + 1; j < ndim_use; ++j) - { - beta_tmp(i, j) = beta_tmp(j, i); - } - } - - // coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} - double sum_beta = 0.; - for (int i = 0; i < ndim_use; ++i) - { - for (int j = 0; j < ndim_use; ++j) - { - sum_beta += beta_tmp(j, i); - } - } - for (int i = 0; i < ndim_use; ++i) - { - coef[i] = 0.; - for (int j = 0; j < ndim_use; ++j) - { - coef[i] += beta_tmp(i, j); - } - coef[i] /= sum_beta; - } - delete[] work; - delete[] iwork; - } - else - { - beta(0, 0) = inner_product(FP_F, FP_F); - coef[0] = 1.0; - } - - ModuleBase::timer::tick("Charge", "Pulay_mixing"); - }; + void tem_cal_coef(const Mixing_Data& mdata, std::function inner_product); // F = data_out - data_in void* F = nullptr; @@ -308,8 +131,6 @@ class Pulay_Mixing : public Mixing int mixing_ndim = -1; // start index for F int start_F = 0; - // if we should considere two beta - int two_beta = 0; }; } // namespace Base_Mixing #endif \ No newline at end of file diff --git a/source/module_base/module_mixing/test/mixing_test.cpp b/source/module_base/module_mixing/test/mixing_test.cpp index 972c12ece9..ea0e2415d5 100755 --- a/source/module_base/module_mixing/test/mixing_test.cpp +++ b/source/module_base/module_mixing/test/mixing_test.cpp @@ -1,9 +1,10 @@ +#include + #include "../broyden_mixing.h" #include "../plain_mixing.h" #include "../pulay_mixing.h" #include "gmock/gmock.h" #include "gtest/gtest.h" -#include #define DOUBLETHRESHOLD 1e-8 double ext_inner_product_mock(double* x1, double* x2) @@ -65,7 +66,7 @@ class Mixing_Test : public testing::Test * [x3] [-6/12 -3/12 36/12][x3] */ template - void solve_linear_eq(FPTYPE* x_in, FPTYPE* x_out) + void solve_linear_eq(FPTYPE* x_in, FPTYPE* x_out, bool diff_beta = false) { this->mixing->init_mixing_data(xdata, 3, sizeof(FPTYPE)); std::vector delta_x(3); @@ -96,8 +97,25 @@ class Mixing_Test : public testing::Test { break; } - - this->mixing->push_data(this->xdata, x_in, x_out, screen, true); + if (diff_beta) + { + this->mixing->push_data( + this->xdata, + x_in, + x_out, + screen, + // mixing can use different mixing_beta for one vector + [](FPTYPE* out, const FPTYPE* in, const FPTYPE* sres) { + out[0] = in[0] + 0.5 * sres[0]; + out[1] = in[1] + 0.6 * sres[1]; + out[2] = in[2] + 0.5 * sres[2]; + }, + true); + } + else + { + this->mixing->push_data(this->xdata, x_in, x_out, screen, true); + } this->mixing->cal_coef(this->xdata, inner_product); @@ -136,10 +154,10 @@ TEST_F(Mixing_Test, BroydenSolveLinearEq) init_method("broyden"); std::vector x_in = xd_ref; std::vector x_out(3); - solve_linear_eq(x_in.data(), x_out.data()); - EXPECT_NEAR(x_out[0], 2.9999999999999996, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[1], 2.0000000000000004, DOUBLETHRESHOLD); - EXPECT_NEAR(x_out[2], 1.0000000000000000, DOUBLETHRESHOLD); + solve_linear_eq(x_in.data(), x_out.data(), true); + EXPECT_NEAR(x_out[0], 3.0, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[1], 2.0, DOUBLETHRESHOLD); + EXPECT_NEAR(x_out[2], 1.0, DOUBLETHRESHOLD); ASSERT_EQ(niter, 5); this->mixing->reset(); @@ -147,10 +165,10 @@ TEST_F(Mixing_Test, BroydenSolveLinearEq) std::vector> xc_in = xc_ref; std::vector> xc_out(3); - solve_linear_eq>(xc_in.data(), xc_out.data()); - EXPECT_NEAR(xc_out[0].real(), 3.0000000000000009, DOUBLETHRESHOLD); - EXPECT_NEAR(xc_out[1].real(), 1.9999999999999998, DOUBLETHRESHOLD); - EXPECT_NEAR(xc_out[2].real(), 0.99999999999999944, DOUBLETHRESHOLD); + solve_linear_eq>(xc_in.data(), xc_out.data(), true); + EXPECT_NEAR(xc_out[0].real(), 3.0, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[1].real(), 2.0, DOUBLETHRESHOLD); + EXPECT_NEAR(xc_out[2].real(), 1.0, DOUBLETHRESHOLD); ASSERT_EQ(niter, 5); std::string output; Base_Mixing::Mixing_Data testdata; @@ -166,9 +184,7 @@ TEST_F(Mixing_Test, BroydenSolveLinearEq) testing::HasSubstr("One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients")); testing::internal::CaptureStdout(); - EXPECT_EXIT(this->mixing->cal_coef(testdata, ext_inner_product_mock), - ::testing::ExitedWithCode(0), - ""); + EXPECT_EXIT(this->mixing->cal_coef(testdata, ext_inner_product_mock), ::testing::ExitedWithCode(0), ""); output = testing::internal::GetCapturedStdout(); EXPECT_THAT( output, @@ -214,9 +230,7 @@ TEST_F(Mixing_Test, PulaySolveLinearEq) testing::HasSubstr("One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients")); testing::internal::CaptureStdout(); - EXPECT_EXIT(this->mixing->cal_coef(testdata, ext_inner_product_mock), - ::testing::ExitedWithCode(0), - ""); + EXPECT_EXIT(this->mixing->cal_coef(testdata, ext_inner_product_mock), ::testing::ExitedWithCode(0), ""); output = testing::internal::GetCapturedStdout(); EXPECT_THAT( output, @@ -248,6 +262,24 @@ TEST_F(Mixing_Test, PlainSolveLinearEq) EXPECT_NEAR(xc_out[2].real(), 1.0000211250842703, DOUBLETHRESHOLD); ASSERT_EQ(niter, 10); + // test mix_data of plain_mixing + std::vector x_tmp(3); + this->mixing->push_data(this->xdata, x_in.data(), x_out.data(), nullptr, true); + this->mixing->mix_data(this->xdata, x_tmp.data()); + Base_Mixing::Plain_Mixing plain_mix(mixing_beta); + plain_mix.plain_mix(x_in.data(), x_in.data(), x_out.data(), 3, [](double* x) {}); + EXPECT_NEAR(x_tmp[0], x_in[0], DOUBLETHRESHOLD); + EXPECT_NEAR(x_tmp[1], x_in[1], DOUBLETHRESHOLD); + EXPECT_NEAR(x_tmp[2], x_in[2], DOUBLETHRESHOLD); + + std::vector> xc_tmp(3); + this->mixing->push_data(this->xdata, xc_in.data(), xc_out.data(), nullptr, true); + this->mixing->mix_data(this->xdata, xc_tmp.data()); + plain_mix.plain_mix(xc_in.data(), xc_in.data(), xc_out.data(), 3, nullptr); + EXPECT_NEAR(xc_tmp[0].real(), xc_in[0].real(), DOUBLETHRESHOLD); + EXPECT_NEAR(xc_tmp[1].real(), xc_in[1].real(), DOUBLETHRESHOLD); + EXPECT_NEAR(xc_tmp[2].real(), xc_in[2].real(), DOUBLETHRESHOLD); + this->mixing->reset(); clear(); @@ -255,14 +287,14 @@ TEST_F(Mixing_Test, PlainSolveLinearEq) TEST_F(Mixing_Test, OtherCover) { - this->mixing = new Base_Mixing::Broyden_Mixing(2, 0.7); - Base_Mixing::Mixing_Data nodata; - this->mixing->init_mixing_data(nodata, 0, sizeof(double)); - this->mixing->push_data(nodata, (double*)nullptr, (double*)nullptr, nullptr, false); - this->mixing->push_data(nodata, (double*)nullptr, (double*)nullptr, nullptr, false); - this->mixing->mix_data(nodata, (double*)nullptr); - this->mixing->mix_data(nodata, (std::complex*)nullptr); - EXPECT_EQ(nodata.length, 0); - - clear(); + this->mixing = new Base_Mixing::Broyden_Mixing(2, 0.7); + Base_Mixing::Mixing_Data nodata; + this->mixing->init_mixing_data(nodata, 0, sizeof(double)); + this->mixing->push_data(nodata, (double*)nullptr, (double*)nullptr, nullptr, false); + this->mixing->push_data(nodata, (double*)nullptr, (double*)nullptr, nullptr, false); + this->mixing->mix_data(nodata, (double*)nullptr); + this->mixing->mix_data(nodata, (std::complex*)nullptr); + EXPECT_EQ(nodata.length, 0); + + clear(); } \ No newline at end of file diff --git a/source/module_elecstate/module_charge/charge.h b/source/module_elecstate/module_charge/charge.h index b0ca0b0cdd..55bf2ee369 100644 --- a/source/module_elecstate/module_charge/charge.h +++ b/source/module_elecstate/module_charge/charge.h @@ -178,7 +178,7 @@ class Charge int nxyz; // total nuber of r vectors int ngmc; // number of g vectors in this processor int nspin; // number of spins - ModulePW::PW_Basis* rhopw = nullptr; + ModulePW::PW_Basis* rhopw = nullptr;// When double_grid is used, rhopw = rhodpw (dense grid) private: void destroy(); // free arrays liuyu 2023-03-12 diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index ff175c85f3..edcbc622fd 100755 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -16,16 +16,19 @@ Charge_Mixing::Charge_Mixing() Charge_Mixing::~Charge_Mixing() { delete this->mixing; + delete this->mixing_highf; } void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, const double& mixing_beta_in, const int& mixing_ndim_in, const double& mixing_gg0_in, - const bool& mixing_tau_in) + const bool& mixing_tau_in, + const double& mixing_beta_mag_in) { this->mixing_mode = mixing_mode_in; this->mixing_beta = mixing_beta_in; + this->mixing_beta_mag = mixing_beta_mag_in; this->mixing_ndim = mixing_ndim_in; this->mixing_gg0 = mixing_gg0_in; this->mixing_tau = mixing_tau_in; @@ -61,6 +64,13 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, { ModuleBase::WARNING_QUIT("Charge_Mixing", "This Mixing mode is not implemended yet,coming soon."); } + if (GlobalV::double_grid) + { + // ONLY smooth part of charge density is mixed by specific mixing method + // The high_frequency part is mixed by plain mixing method. + delete this->mixing_highf; + this->mixing_highf = new Base_Mixing::Plain_Mixing(this->mixing_beta); + } if (GlobalV::SCF_THR_TYPE == 1) { @@ -82,54 +92,55 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, return; } -void Charge_Mixing::set_rhopw(ModulePW::PW_Basis* rhopw_in) +void Charge_Mixing::set_rhopw(ModulePW::PW_Basis* rhopw_in, ModulePW::PW_Basis* rhodpw_in) { this->rhopw = rhopw_in; + this->rhodpw = rhodpw_in; } -void Charge_Mixing::need_auto_set() -{ - this->autoset = true; -} - -void Charge_Mixing::auto_set(const double& bandgap_in, const UnitCell& ucell_) -{ - // auto set parameters once - if (!this->autoset) - { - return; - } - else - { - this->autoset = false; - } - GlobalV::ofs_running << "--------------AUTO-SET---------------" << std::endl; - // 0.8 for nspin=1 and 0.4 for others - if (GlobalV::NSPIN == 1) - { - this->mixing->mixing_beta = this->mixing_beta = 0.8; - GlobalV::ofs_running << " Autoset mixing_beta to " << this->mixing_beta << std::endl; - } - else - { - this->mixing->mixing_beta = this->mixing_beta = 0.4; - GlobalV::MIXING_BETA_MAG = 4 * this->mixing_beta; - GlobalV::ofs_running << " Autoset mixing_beta to " << this->mixing_beta << std::endl; - GlobalV::ofs_running << " Autoset mixing_beta_mag to " << GlobalV::MIXING_BETA_MAG << std::endl; - } - GlobalV::MIXING_BETA = mixing_beta; - - // auto set kerker mixing_gg0 = 1.0 as default - this->mixing_gg0 = 1.0; - GlobalV::ofs_running << " Autoset mixing_gg0 to " << this->mixing_gg0 << std::endl; - if (GlobalV::NSPIN == 1) - { - GlobalV::MIXING_GG0_MAG = 0.0; - GlobalV::ofs_running << " Autoset mixing_gg0_mag to " << GlobalV::MIXING_GG0_MAG << std::endl; - } - - GlobalV::ofs_running << "-------------------------------------" << std::endl; -} +// void Charge_Mixing::need_auto_set() +// { +// this->autoset = true; +// } + +// void Charge_Mixing::auto_set(const double& bandgap_in, const UnitCell& ucell_) +// { +// // auto set parameters once +// if (!this->autoset) +// { +// return; +// } +// else +// { +// this->autoset = false; +// } +// GlobalV::ofs_running << "--------------AUTO-SET---------------" << std::endl; +// // 0.8 for nspin=1 and 0.4 for others +// if (GlobalV::NSPIN == 1) +// { +// this->mixing->mixing_beta = this->mixing_beta = 0.8; +// GlobalV::ofs_running << " Autoset mixing_beta to " << this->mixing_beta << std::endl; +// } +// else +// { +// this->mixing->mixing_beta = this->mixing_beta = 0.4; +// GlobalV::MIXING_BETA_MAG = 4 * this->mixing_beta; +// GlobalV::ofs_running << " Autoset mixing_beta to " << this->mixing_beta << std::endl; +// GlobalV::ofs_running << " Autoset mixing_beta_mag to " << GlobalV::MIXING_BETA_MAG << std::endl; +// } +// GlobalV::MIXING_BETA = mixing_beta; + +// // auto set kerker mixing_gg0 = 1.0 as default +// this->mixing_gg0 = 1.0; +// GlobalV::ofs_running << " Autoset mixing_gg0 to " << this->mixing_gg0 << std::endl; +// if (GlobalV::NSPIN == 1) +// { +// GlobalV::MIXING_GG0_MAG = 0.0; +// GlobalV::ofs_running << " Autoset mixing_gg0_mag to " << GlobalV::MIXING_GG0_MAG << std::endl; +// } + +// GlobalV::ofs_running << "-------------------------------------" << std::endl; +// } double Charge_Mixing::get_drho(Charge* chr, const double nelec) { @@ -204,116 +215,83 @@ void Charge_Mixing::mix_rho_recip(Charge* chr) // ONLY smooth part of charge density is mixed by specific mixing method // The high_frequency part is mixed by plain mixing method. // NOTE: chr->rhopw is dense, while this->rhopw is smooth - std::complex* rhog_in = nullptr; - std::complex* rhog_out = nullptr; + std::complex*rhogs_in = chr->rhog_save[0], *rhogs_out = chr->rhog[0]; + std::complex*rhoghf_in = nullptr, *rhoghf_out = nullptr; if (GlobalV::double_grid) { - rhog_in = new std::complex[GlobalV::NSPIN * this->rhopw->npw]; - rhog_out = new std::complex[GlobalV::NSPIN * this->rhopw->npw]; - for (int is = 0; is < GlobalV::NSPIN; is++) - { - std::memcpy(&rhog_in[is * rhopw->npw], chr->rhog_save[is], rhopw->npw * sizeof(std::complex)); - std::memcpy(&rhog_out[is * rhopw->npw], chr->rhog[is], rhopw->npw * sizeof(std::complex)); - } - } - else - { - rhog_in = chr->rhog_save[0]; - rhog_out = chr->rhog[0]; + // divide into smooth part and high_frequency part + divide_data(chr->rhog_save[0], rhogs_in, rhoghf_in); + divide_data(chr->rhog[0], rhogs_out, rhoghf_out); } auto screen = std::bind(&Charge_Mixing::Kerker_screen_recip, this, std::placeholders::_1); - this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, true); + this->mixing->push_data(this->rho_mdata, rhogs_in, rhogs_out, screen, true); auto inner_product = std::bind(&Charge_Mixing::inner_product_recip, this, std::placeholders::_1, std::placeholders::_2); this->mixing->cal_coef(this->rho_mdata, inner_product); - this->mixing->mix_data(this->rho_mdata, rhog_out); + this->mixing->mix_data(this->rho_mdata, rhogs_out); if (GlobalV::double_grid) { - // simple mixing for high_frequencies - this->high_freq_mix(chr->rhog[0], chr->rhog_save[0], GlobalV::NSPIN * chr->rhopw->npw); + // plain mixing for high_frequencies + const int ndimhf = (this->rhodpw->npw - this->rhopw->npw) * GlobalV::NSPIN; + this->mixing_highf->plain_mix(rhoghf_out, rhoghf_in, rhoghf_out, ndimhf, nullptr); // combine smooth part and high_frequency part - for (int is = 0; is < GlobalV::NSPIN; is++) - { - std::memcpy(chr->rhog[is], &rhog_out[is * rhopw->npw], rhopw->npw * sizeof(std::complex)); - } - - delete[] rhog_in; - delete[] rhog_out; + combine_data(chr->rhog[0], rhogs_out, rhoghf_out); + clean_data(rhogs_in, rhoghf_in); } // rhog to rho for (int is = 0; is < GlobalV::NSPIN; is++) { - chr->rhopw->recip2real(chr->rhog[is], chr->rho[is]); + rhodpw->recip2real(chr->rhog[is], chr->rho[is]); } // For kinetic energy density if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau) { - std::vector> kin_g(GlobalV::NSPIN * chr->rhopw->npw); - std::vector> kin_g_save(GlobalV::NSPIN * chr->rhopw->npw); - std::complex* taug_in = nullptr; - std::complex* taug_out = nullptr; - if (GlobalV::double_grid) + std::vector> kin_g(GlobalV::NSPIN * rhodpw->npw); + std::vector> kin_g_save(GlobalV::NSPIN * rhodpw->npw); + + for (int is = 0; is < GlobalV::NSPIN; ++is) { - taug_in = new std::complex[GlobalV::NSPIN * this->rhopw->npw]; - taug_out = new std::complex[GlobalV::NSPIN * this->rhopw->npw]; + rhodpw->real2recip(chr->kin_r[is], &kin_g[is * rhodpw->npw]); + rhodpw->real2recip(chr->kin_r_save[is], &kin_g_save[is * rhodpw->npw]); } - else + std::complex*taugs_in = kin_g_save.data(), *taugs_out = kin_g.data(); + std::complex*taughf_in = nullptr, *taughf_out = nullptr; + if (GlobalV::double_grid) { - taug_in = kin_g_save.data(); - taug_out = kin_g.data(); + // divide into smooth part and high_frequency part + divide_data(kin_g_save.data(), taugs_in, taughf_in); + divide_data(kin_g.data(), taugs_out, taughf_out); } - for (int is = 0; is < GlobalV::NSPIN; ++is) - { - chr->rhopw->real2recip(chr->kin_r[is], &kin_g[is * chr->rhopw->npw]); - chr->rhopw->real2recip(chr->kin_r_save[is], &kin_g_save[is * chr->rhopw->npw]); - - // similar to rhog and rhog_save - if (GlobalV::double_grid) - { - std::memcpy(&taug_in[is * rhopw->npw], - &kin_g_save[is * chr->rhopw->npw], - rhopw->npw * sizeof(std::complex)); - std::memcpy(&taug_out[is * rhopw->npw], - &kin_g[is * chr->rhopw->npw], - rhopw->npw * sizeof(std::complex)); - } - } // Note: there is no kerker modification for tau because I'm not sure // if we should have it. If necessary we can try it in the future. - this->mixing->push_data(this->tau_mdata, taug_in, taug_out, nullptr, false); + this->mixing->push_data(this->tau_mdata, taugs_in, taugs_out, nullptr, false); - this->mixing->mix_data(this->tau_mdata, taug_out); + this->mixing->mix_data(this->tau_mdata, taugs_out); if (GlobalV::double_grid) { // simple mixing for high_frequencies - this->high_freq_mix(kin_g.data(), kin_g_save.data(), GlobalV::NSPIN * chr->rhopw->npw); + const int ndimhf = (this->rhodpw->npw - this->rhopw->npw) * GlobalV::NSPIN; + this->mixing_highf->plain_mix(taughf_out, taughf_in, taughf_out, ndimhf, nullptr); // combine smooth part and high_frequency part - for (int is = 0; is < GlobalV::NSPIN; is++) - { - std::memcpy(&kin_g[is * chr->rhopw->npw], - &taug_out[is * rhopw->npw], - rhopw->npw * sizeof(std::complex)); - } - - delete[] taug_in; - delete[] taug_out; + combine_data(kin_g.data(), taugs_out, taughf_out); + clean_data(taugs_in, taughf_in); } // kin_g to kin_r for (int is = 0; is < GlobalV::NSPIN; is++) { - chr->rhopw->recip2real(&kin_g[is * chr->rhopw->npw], chr->kin_r[is]); + rhodpw->recip2real(&kin_g[is * rhodpw->npw], chr->kin_r[is]); } } @@ -349,6 +327,8 @@ void Charge_Mixing::mix_rho_recip_new(Charge* chr) { rhog_in = chr->rhog_save[0]; rhog_out = chr->rhog[0]; + auto screen = std::bind(&Charge_Mixing::Kerker_screen_recip_new, this, std::placeholders::_1); + this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, true); } else if (GlobalV::NSPIN == 2) { @@ -356,10 +336,29 @@ void Charge_Mixing::mix_rho_recip_new(Charge* chr) chr->get_rhog_mag(); rhog_in = chr->rhog_mag_save; rhog_out = chr->rhog_mag; + const int npw = this->rhopw->npw; + auto screen = std::bind(&Charge_Mixing::Kerker_screen_recip_new, this, std::placeholders::_1); + auto twobeta_mix + = [this, npw](std::complex* out, const std::complex* in, const std::complex* sres) { +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 256) +#endif + for (int i = 0; i < npw; ++i) + { + out[i] = in[i] + this->mixing_beta * sres[i]; + } + // magnetism +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 256) +#endif + for (int i = npw; i < 2 * npw; ++i) + { + out[i] = in[i] + this->mixing_beta_mag * sres[i]; + } + }; + this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, twobeta_mix, true); } - auto screen = std::bind(&Charge_Mixing::Kerker_screen_recip_new, this, std::placeholders::_1); - this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, true); // can choose inner_product_recip_new1 or inner_product_recip_new2 auto inner_product_new = std::bind(&Charge_Mixing::inner_product_recip_new1, this, std::placeholders::_1, std::placeholders::_2); @@ -446,7 +445,9 @@ void Charge_Mixing::mix_rho_real(Charge* chr) if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) { rhor_in = chr->rho_save[0]; - rhor_out = chr->rho[0]; + rhor_out = chr->rho[0]; + auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1); + this->mixing->push_data(this->rho_mdata, rhor_in, rhor_out, screen, true); } else if (GlobalV::NSPIN == 2) { @@ -454,9 +455,29 @@ void Charge_Mixing::mix_rho_real(Charge* chr) chr->get_rho_mag(); rhor_in = chr->rho_mag_save; rhor_out = chr->rho_mag; + const int nrxx = this->rhopw->nrxx; + auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1); + auto twobeta_mix + = [this, nrxx](double* out, const double* in, const double* sres) { +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 256) +#endif + for (int i = 0; i < nrxx; ++i) + { + out[i] = in[i] + this->mixing_beta * sres[i]; + } + // magnetism +#ifdef _OPENMP +#pragma omp parallel for schedule(static, 256) +#endif + for (int i = nrxx; i < 2 * nrxx; ++i) + { + out[i] = in[i] + this->mixing_beta_mag * sres[i]; + } + }; + this->mixing->push_data(this->rho_mdata, rhor_in, rhor_out, screen, twobeta_mix, true); } - auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1); - this->mixing->push_data(this->rho_mdata, rhor_in, rhor_out, screen, true); + auto inner_product = std::bind(&Charge_Mixing::inner_product_real, this, std::placeholders::_1, std::placeholders::_2); this->mixing->cal_coef(this->rho_mdata, inner_product); @@ -557,11 +578,11 @@ void Charge_Mixing::mix_rho(Charge* chr) // --------------------Mixing Body-------------------- if (GlobalV::SCF_THR_TYPE == 1) { - if (GlobalV::double_grid) + if (GlobalV::double_grid || GlobalV::use_paw) { mix_rho_recip(chr); } - else // new mixing method do not support double_grid yet + else // new mixing method do not support double_grid or paw yet { mix_rho_recip_new(chr); } @@ -1058,20 +1079,76 @@ double Charge_Mixing::rhog_dot_product(const std::complex* const* const return sum; } -void Charge_Mixing::high_freq_mix(std::complex* data, - const std::complex* data_save, - const int& number) const +void Charge_Mixing::divide_data(std::complex* data_d, + std::complex*& data_s, + std::complex*& data_hf) { - ModuleBase::TITLE("Charge_Mixing", "high_freq_mix"); - ModuleBase::timer::tick("Charge_Mixing", "high_freq_mix"); - - if (GlobalV::double_grid) + ModuleBase::TITLE("Charge_Mixing", "divide_data"); + if (GlobalV::NSPIN == 1) + { + data_s = data_d; + data_hf = data_d + this->rhopw->npw; + } + else { - for (int ig = 0; ig < number; ig++) + const int ndimd = this->rhodpw->npw; + const int ndims = this->rhopw->npw; + const int ndimhf = ndimd - ndims; + data_s = new std::complex[GlobalV::NSPIN * ndims]; + data_hf = nullptr; + if (ndimhf > 0) + { + data_hf = new std::complex[GlobalV::NSPIN * ndimhf]; + } + for (int is = 0; is < GlobalV::NSPIN; ++is) { - data[ig] = data_save[ig] + mixing_beta * (data[ig] - data_save[ig]); + std::memcpy(data_s + is * ndims, data_d + is * ndimd, ndims * sizeof(std::complex)); + std::memcpy(data_hf + is * ndimhf, data_d + is * ndimd + ndims, ndimhf * sizeof(std::complex)); } } +} +void Charge_Mixing::combine_data(std::complex* data_d, + std::complex*& data_s, + std::complex*& data_hf) +{ + ModuleBase::TITLE("Charge_Mixing", "combine_data"); + if (GlobalV::NSPIN == 1) + { + data_s = nullptr; + data_hf = nullptr; + return; + } + else + { + const int ndimd = this->rhodpw->npw; + const int ndims = this->rhopw->npw; + const int ndimhf = ndimd - ndims; + for (int is = 0; is < GlobalV::NSPIN; ++is) + { + std::memcpy(data_d + is * ndimd, data_s + is * ndims, ndims * sizeof(std::complex)); + std::memcpy(data_d + is * ndimd + ndims, data_hf + is * ndimhf, ndimhf * sizeof(std::complex)); + } + delete[] data_s; + delete[] data_hf; + data_s = nullptr; + data_hf = nullptr; + } +} - ModuleBase::timer::tick("Charge_Mixing", "high_freq_mix"); +void Charge_Mixing::clean_data(std::complex*& data_s, std::complex*& data_hf) +{ + ModuleBase::TITLE("Charge_Mixing", "clean_data"); + if (GlobalV::NSPIN == 1) + { + data_s = nullptr; + data_hf = nullptr; + return; + } + else + { + delete[] data_s; + delete[] data_hf; + data_s = nullptr; + data_hf = nullptr; + } } \ No newline at end of file diff --git a/source/module_elecstate/module_charge/charge_mixing.h b/source/module_elecstate/module_charge/charge_mixing.h index f101c916b1..993c229057 100644 --- a/source/module_elecstate/module_charge/charge_mixing.h +++ b/source/module_elecstate/module_charge/charge_mixing.h @@ -5,16 +5,19 @@ #include "module_base/global_function.h" #include "module_base/global_variable.h" #include "module_base/module_mixing/mixing.h" +#include "module_base/module_mixing/plain_mixing.h" #include "module_cell/unitcell.h" class Charge_Mixing { public: Charge_Mixing(); ~Charge_Mixing(); - Base_Mixing::Mixing* mixing = nullptr; - Base_Mixing::Mixing_Data rho_mdata; - Base_Mixing::Mixing_Data tau_mdata; - Base_Mixing::Mixing_Data nhat_mdata; + Base_Mixing::Mixing* mixing = nullptr; ///< Mixing object to mix charge density, kinetic energy density and compensation density + Base_Mixing::Mixing_Data rho_mdata; ///< Mixing data for charge density + Base_Mixing::Mixing_Data tau_mdata; ///< Mixing data for kinetic energy density + Base_Mixing::Mixing_Data nhat_mdata; ///< Mixing data for compensation density + + Base_Mixing::Plain_Mixing* mixing_highf = nullptr; ///< The high_frequency part is mixed by plain mixing method. /** * @brief reset mixing @@ -77,24 +80,26 @@ class Charge_Mixing * @param mixing_ndim_in mixing ndim * @param mixing_gg0_in mixing gg0 for Kerker screen * @param mixing_tau_in whether to use tau mixing + * @param mixing_beta_mag_in mixing beta for magnetism */ void set_mixing(const std::string& mixing_mode_in, const double& mixing_beta_in, const int& mixing_ndim_in, const double& mixing_gg0_in, - const bool& mixing_tau_in); // mohan add mixing_gg0_in 2014-09-27 + const bool& mixing_tau_in, + const double& mixing_beta_mag_in); // mohan add mixing_gg0_in 2014-09-27 - /** - * @brief use auto set - * - */ - void need_auto_set(); + // /** + // * @brief use auto set + // * + // */ + // void need_auto_set(); - /** - * @brief auto set mixing gg0 and mixing_beta - * - */ - void auto_set(const double& bandgap_in, const UnitCell& ucell_); + // /** + // * @brief auto set mixing gg0 and mixing_beta + // * + // */ + // void auto_set(const double& bandgap_in, const UnitCell& ucell_); /** * @brief Get the drho @@ -102,8 +107,15 @@ class Charge_Mixing */ double get_drho(Charge* chr, const double nelec); - // init pwrho, sunliang add 2023-05-08 - void set_rhopw(ModulePW::PW_Basis* rhopw_in); + // init pwrho and rhodpw + + /** + * @brief Set the smooth and dense grids + * + * @param rhopw_in smooth grid + * @param rhodpw_in dense grid when double grid is used, otherwise same as rhopw + */ + void set_rhopw(ModulePW::PW_Basis* rhopw_in, ModulePW::PW_Basis* rhodpw_in); // extracting parameters // normally these parameters will not be used @@ -130,22 +142,47 @@ class Charge_Mixing //====================================== // General parameters //====================================== - std::string mixing_mode = "broyden"; - double mixing_beta = 0.8; - int mixing_ndim = 8; - double mixing_gg0 = 0.0; // mohan add 2014-09-27 - bool mixing_tau = false; + std::string mixing_mode = "broyden"; ///< mixing mode: "plain", "broyden", "pulay" + double mixing_beta = 0.8; ///< mixing beta for density + double mixing_beta_mag = 1.6; ///< mixing beta for magnetism + int mixing_ndim = 8; ///< mixing ndim for broyden and pulay + double mixing_gg0 = 0.0; ///< mixing gg0 for Kerker screen + bool mixing_tau = false; ///< whether to use tau mixing bool new_e_iteration = true; - ModulePW::PW_Basis* rhopw = nullptr; - bool autoset = false; + ModulePW::PW_Basis* rhopw = nullptr; ///< smooth grid + ModulePW::PW_Basis* rhodpw = nullptr; ///< dense grid, same as rhopw for ncpp. + // bool autoset = false; private: double rhog_dot_product(const std::complex* const* const rhog1, const std::complex* const* const rhog2) const; - void high_freq_mix(std::complex* data, const std::complex* data_save, const int& number) const; + /** + * @brief divide rho/tau to smooth and high frequency parts + * @param data_d dense data + * @param data_s smooth data + * @param data_hf high frequency data = dense data - smooth data + * + */ + void divide_data(std::complex* data_d, std::complex*& data_s, std::complex*& data_hf); + /** + * @brief gather smooth and high frequency parts to rho/tau + * @param data_d dense data + * @param data_s smooth data + * @param data_hf high frequency data = dense data - smooth data + * + */ + void combine_data(std::complex* data_d, std::complex*& data_s, std::complex*& data_hf); + /** + * @brief clean smooth and high frequency parts + * @param data_d dense data + * @param data_s smooth data + * @param data_hf high frequency data = dense data - smooth data + * + */ + void clean_data(std::complex*& data_s, std::complex*& data_hf); }; #endif diff --git a/source/module_elecstate/test/charge_mixing_test.cpp b/source/module_elecstate/test/charge_mixing_test.cpp index 78e2f65edd..fb20b2519a 100644 --- a/source/module_elecstate/test/charge_mixing_test.cpp +++ b/source/module_elecstate/test/charge_mixing_test.cpp @@ -241,6 +241,10 @@ UnitCell ucell; * Charge_Mixing::mix_rho_recip(chr) * Charge_Mixing::mix_rho_real(chr) * - mix rho with different methods + * - MixDivCombTest: Charge_Mixing::divide_data + * Charge_Mixing::combine_data + * Charge_Mixing::clean_data + * - divide and combine data * */ @@ -254,8 +258,13 @@ class ChargeMixingTest : public ::testing::Test pw_basis.initparameters(false, 20); pw_basis.setuptransform(); pw_basis.collect_local_pw(); + pw_dbasis.initgrids(4, ModuleBase::Matrix3(1, 0, 0, 0, 1, 0, 0, 0, 1), 40); + pw_dbasis.initparameters(false, 40); + pw_dbasis.setuptransform(&pw_basis); + pw_dbasis.collect_local_pw(); } ModulePW::PW_Basis pw_basis; + ModulePW::PW_Basis_Sup pw_dbasis; Charge charge; }; @@ -264,7 +273,7 @@ TEST_F(ChargeMixingTest, SetMixingTest) omp_set_num_threads(1); GlobalV::NSPIN = 1; Charge_Mixing CMtest; - CMtest.set_rhopw(&pw_basis); + CMtest.set_rhopw(&pw_basis, &pw_basis); double beta = 1.0; int dim = 1; double gg0 = 1; @@ -273,12 +282,12 @@ TEST_F(ChargeMixingTest, SetMixingTest) bool mixingtau = false; GlobalV::SCF_THR_TYPE = 1; std::string mode = "broyden"; - CMtest.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest.set_mixing(mode, beta, dim, gg0, mixingtau, 1.6); EXPECT_EQ(CMtest.rho_mdata.length, pw_basis.npw); GlobalV::SCF_THR_TYPE = 2; mode = "broyden"; - CMtest.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest.set_mixing(mode, beta, dim, gg0, mixingtau, 1.6); EXPECT_EQ(CMtest.rho_mdata.length, pw_basis.nrxx); EXPECT_EQ(CMtest.get_mixing_mode(), "broyden"); EXPECT_EQ(CMtest.get_mixing_beta(), 1.0); @@ -289,19 +298,19 @@ TEST_F(ChargeMixingTest, SetMixingTest) mixingtau = true; mode = "plain"; GlobalV::SCF_THR_TYPE = 1; - CMtest.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest.set_mixing(mode, beta, dim, gg0, mixingtau, 1.6); CMtest.mix_reset(); EXPECT_EQ(CMtest.tau_mdata.length, pw_basis.npw); GlobalV::SCF_THR_TYPE = 2; - CMtest.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest.set_mixing(mode, beta, dim, gg0, mixingtau, 1.6); CMtest.mix_reset(); EXPECT_EQ(CMtest.tau_mdata.length, pw_basis.nrxx); mode = "nothing"; std::string output; testing::internal::CaptureStdout(); - EXPECT_EXIT(CMtest.set_mixing(mode, beta, dim, gg0, mixingtau);, ::testing::ExitedWithCode(0), ""); + EXPECT_EXIT(CMtest.set_mixing(mode, beta, dim, gg0, mixingtau, 1.6);, ::testing::ExitedWithCode(0), ""); output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output, testing::HasSubstr("This Mixing mode is not implemended yet,coming soon.")); } @@ -310,7 +319,7 @@ TEST_F(ChargeMixingTest, SetMixingTest) TEST_F(ChargeMixingTest, AutoSetTest) { Charge_Mixing CMtest; - CMtest.set_rhopw(&pw_basis); + CMtest.set_rhopw(&pw_basis, &pw_basis); GlobalV::SCF_THR_TYPE = 1; GlobalV::NSPIN = 1; @@ -343,7 +352,7 @@ TEST_F(ChargeMixingTest, AutoSetTest) TEST_F(ChargeMixingTest, KerkerScreenRecipTest) { Charge_Mixing CMtest; - CMtest.set_rhopw(&pw_basis); + CMtest.set_rhopw(&pw_basis, &pw_basis); GlobalV::NSPIN = 1; GlobalC::ucell.tpiba = 1.0; @@ -399,7 +408,7 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest) TEST_F(ChargeMixingTest, KerkerScreenRecipNewTest) { Charge_Mixing CMtest; - CMtest.set_rhopw(&pw_basis); + CMtest.set_rhopw(&pw_basis, &pw_basis); GlobalC::ucell.tpiba = 1.0; // for new kerker @@ -460,7 +469,7 @@ TEST_F(ChargeMixingTest, InnerDotTest) { // REAL Charge_Mixing CMtest; - CMtest.set_rhopw(&pw_basis); + CMtest.set_rhopw(&pw_basis, &pw_basis); GlobalV::NSPIN = 1; std::vector drhor1(pw_basis.nrxx); std::vector drhor2(pw_basis.nrxx); @@ -528,7 +537,7 @@ TEST_F(ChargeMixingTest, InnerDotTest) TEST_F(ChargeMixingTest, InnerDotNewTest) { Charge_Mixing CMtest; - CMtest.set_rhopw(&pw_basis); + CMtest.set_rhopw(&pw_basis, &pw_basis); GlobalV::NSPIN = 1; // inner_product_recip_new1 @@ -621,9 +630,9 @@ TEST_F(ChargeMixingTest, MixRhoTest) //--------------------------------MAIN BODY-------------------------------- // RECIPROCAL Charge_Mixing CMtest_recip; - CMtest_recip.set_rhopw(&pw_basis); + CMtest_recip.set_rhopw(&pw_basis, &pw_basis); GlobalV::SCF_THR_TYPE = 1; - CMtest_recip.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest_recip.set_mixing(mode, beta, dim, gg0, mixingtau, 1.6); CMtest_recip.mix_reset(); for(int i = 0 ; i < nspin * npw; ++i) { @@ -652,8 +661,8 @@ TEST_F(ChargeMixingTest, MixRhoTest) // REAL Charge_Mixing CMtest_real; GlobalV::SCF_THR_TYPE = 2; - CMtest_real.set_rhopw(&pw_basis); - CMtest_real.set_mixing(mode, beta, dim, gg0, mixingtau); + CMtest_real.set_rhopw(&pw_basis, &pw_basis); + CMtest_real.set_mixing(mode, beta, dim, gg0, mixingtau, 1.6); CMtest_real.mix_reset(); for(int i = 0 ; i < nspin * nrxx; ++i) { @@ -685,33 +694,139 @@ TEST_F(ChargeMixingTest, MixRhoTest) delete[] charge.kin_r_save; } -TEST_F(ChargeMixingTest, HighFreqMixTest) +TEST_F(ChargeMixingTest, MixDoubleGridRhoTest) { - const int number = 10; - std::complex* data = new std::complex[number]; - std::complex* data_save = new std::complex[number]; - - // initialize - for (int i = 0; i < number; i++) + GlobalV::double_grid = true; + charge.set_rhopw(&pw_dbasis); + const int nspin = GlobalV::NSPIN = 1; + GlobalV::DOMAG_Z = false; + FUNC_TYPE = 3; + double beta = 0.7; + int dim = 1; + double gg0 = 0.0; + bool mixingtau = true; + std::string mode = "plain"; + const int nrxx = pw_dbasis.nrxx; + const int npw = pw_dbasis.npw; + charge._space_rho = new double[nspin * nrxx]; + charge._space_rho_save = new double[nspin * nrxx]; + charge._space_rhog = new std::complex[nspin * npw]; + charge._space_rhog_save = new std::complex[nspin * npw]; + charge._space_kin_r = new double[nspin * nrxx]; + charge._space_kin_r_save = new double[nspin * nrxx]; + charge.rho = new double*[nspin]; + charge.rhog = new std::complex*[nspin]; + charge.rho_save = new double*[nspin]; + charge.rhog_save = new std::complex*[nspin]; + charge.kin_r = new double*[nspin]; + charge.kin_r_save = new double*[nspin]; + for (int is = 0; is < nspin; is++) + { + charge.rho[is] = charge._space_rho + is * nrxx; + charge.rhog[is] = charge._space_rhog + is * npw; + charge.rho_save[is] = charge._space_rho_save + is * nrxx; + charge.rhog_save[is] = charge._space_rhog_save + is * npw; + charge.kin_r[is] = charge._space_kin_r + is * nrxx; + charge.kin_r_save[is] = charge._space_kin_r_save + is * nrxx; + } + std::vector real_ref(nspin * nrxx); + std::vector real_save_ref(nspin * nrxx); + std::vector> recip_ref(nspin * npw); + std::vector> recip_save_ref(nspin * npw); + for (int i = 0; i < nspin * npw; ++i) + { + recip_ref[i] = std::complex(double(i), 1.0); + recip_save_ref[i] = std::complex(double(i), 0.0); + } + for (int i = 0; i < nspin; ++i) + { + pw_dbasis.recip2real(recip_ref.data() + i * npw, real_ref.data() + i * nrxx); + pw_dbasis.recip2real(recip_save_ref.data() + i * npw, real_save_ref.data() + i * nrxx); + } + //--------------------------------MAIN BODY-------------------------------- + // RECIPROCAL + Charge_Mixing CMtest_recip; + CMtest_recip.set_rhopw(&pw_basis, &pw_dbasis); + GlobalV::SCF_THR_TYPE = 1; + CMtest_recip.set_mixing(mode, beta, dim, gg0, mixingtau, 1.6); + CMtest_recip.mix_reset(); + for (int i = 0; i < nspin * npw; ++i) + { + charge._space_rhog[i] = recip_ref[i]; + charge._space_rhog_save[i] = recip_save_ref[i]; + } + for (int i = 0; i < nspin * nrxx; ++i) { - data[i] = {1.0, 1.0}; - data_save[i] = {2.0, 2.0}; + charge._space_rho[i] = real_ref[i]; + charge._space_rho_save[i] = real_save_ref[i]; + } + CMtest_recip.mix_rho(&charge); + for (int is = 0; is < nspin; ++is) + { + for (int ir = 0; ir < nrxx; ++ir) + { + EXPECT_NEAR(charge.rho_save[is][ir], real_ref[is * nrxx + ir], 1e-8); + } + for (int ig = 0; ig < npw; ++ig) + { + EXPECT_NEAR(charge.rhog[is][ig].real(), recip_save_ref[is * npw + ig].real(), 1e-8); + EXPECT_NEAR(charge.rhog[is][ig].imag(), recip_save_ref[is * npw + ig].imag() + 0.7, 1e-8); + } } - Charge_Mixing mixer; - mixer.set_rhopw(&pw_basis); - mixer.set_mixing("broyden", 1.0, 1, 0.2, false); - mixer.high_freq_mix(data, data_save, number); + //------------------------------------------------------------------------- + delete[] charge._space_rho; + delete[] charge._space_rho_save; + delete[] charge._space_rhog; + delete[] charge._space_rhog_save; + delete[] charge._space_kin_r; + delete[] charge._space_kin_r_save; + delete[] charge.rho; + delete[] charge.rhog; + delete[] charge.rho_save; + delete[] charge.rhog_save; + delete[] charge.kin_r; + delete[] charge.kin_r_save; +} - for (int i = 0; i < number; i++) +TEST_F(ChargeMixingTest, MixDivCombTest) +{ + // NSPIN = 1 + GlobalV::NSPIN = 1; + Charge_Mixing CMtest; + CMtest.set_rhopw(&pw_basis, &pw_dbasis); + std::vector> data(pw_dbasis.npw, 1.0); + std::complex*datas, *datahf; + std::complex*datas2, *datahf2; + CMtest.divide_data(data.data(), datas, datahf); + EXPECT_EQ(datas, data.data()); + EXPECT_EQ(datahf, data.data() + pw_basis.npw); + CMtest.combine_data(data.data(), datas, datahf); + EXPECT_EQ(datas, nullptr); + EXPECT_EQ(datahf, nullptr); + + CMtest.divide_data(data.data(), datas2, datahf2); + CMtest.clean_data(datas2, datahf2); + EXPECT_EQ(datas2, nullptr); + EXPECT_EQ(datahf2, nullptr); + + // NSPIN = 2 + GlobalV::NSPIN = 2; + data.resize(pw_dbasis.npw * 2, 1.0); + std::vector> dataout(pw_dbasis.npw * 2, 1.0); + CMtest.divide_data(data.data(), datas, datahf); + CMtest.combine_data(dataout.data(), datas, datahf); + EXPECT_EQ(datas, nullptr); + EXPECT_EQ(datahf, nullptr); + for (int i = 0; i < pw_dbasis.npw * 2; ++i) { - std::complex expected = data_save[i] + mixer.mixing_beta * (data[i] - data_save[i]); - EXPECT_DOUBLE_EQ(data[i].real(), expected.real()); - EXPECT_DOUBLE_EQ(data[i].imag(), expected.imag()); + EXPECT_EQ(dataout[i], data[i]); } - delete[] data; - delete[] data_save; + CMtest.divide_data(data.data(), datas2, datahf2); + CMtest.clean_data(datas2, datahf2); + EXPECT_EQ(datas2, nullptr); + EXPECT_EQ(datahf2, nullptr); } #undef private diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp index a16b24065c..e532492cd0 100644 --- a/source/module_esolver/esolver_ks.cpp +++ b/source/module_esolver/esolver_ks.cpp @@ -47,7 +47,7 @@ namespace ModuleESolver /// charge mixing ///---------------------------------------------------------- p_chgmix = new Charge_Mixing(); - p_chgmix->set_rhopw(this->pw_rho); + p_chgmix->set_rhopw(this->pw_rho, this->pw_rhod); ///---------------------------------------------------------- /// wavefunc @@ -78,7 +78,8 @@ namespace ModuleESolver GlobalV::MIXING_BETA, GlobalV::MIXING_NDIM, GlobalV::MIXING_GG0, - GlobalV::MIXING_TAU); + GlobalV::MIXING_TAU, + GlobalV::MIXING_BETA_MAG); // I use default value to replace autoset // using bandgap to auto set mixing_beta // if (std::abs(GlobalV::MIXING_BETA + 10.0) < 1e-6) @@ -420,21 +421,21 @@ namespace ModuleESolver { //----------charge mixing--------------- //before first calling mix_rho(), bandgap and cell structure can be analyzed to get better default parameters - if(iter == 1) - { - double bandgap_for_autoset = 0.0; - if (!GlobalV::TWO_EFERMI) - { - this->pelec->cal_bandgap(); - bandgap_for_autoset = this->pelec->bandgap; - } - else - { - this->pelec->cal_bandgap_updw(); - bandgap_for_autoset = std::min(this->pelec->bandgap_up, this->pelec->bandgap_dw); - } - p_chgmix->auto_set(bandgap_for_autoset, GlobalC::ucell); - } + // if(iter == 1) + // { + // double bandgap_for_autoset = 0.0; + // if (!GlobalV::TWO_EFERMI) + // { + // this->pelec->cal_bandgap(); + // bandgap_for_autoset = this->pelec->bandgap; + // } + // else + // { + // this->pelec->cal_bandgap_updw(); + // bandgap_for_autoset = std::min(this->pelec->bandgap_up, this->pelec->bandgap_dw); + // } + // p_chgmix->auto_set(bandgap_for_autoset, GlobalC::ucell); + // } p_chgmix->mix_rho(pelec->charge); //----------charge mixing done----------- diff --git a/source/module_io/test/for_testing_input_conv.h b/source/module_io/test/for_testing_input_conv.h index 0004b3c89e..f39953f7a1 100644 --- a/source/module_io/test/for_testing_input_conv.h +++ b/source/module_io/test/for_testing_input_conv.h @@ -282,15 +282,15 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in, const double& mixing_beta_in, const int& mixing_ndim_in, const double& mixing_gg0_in, - const bool& mixing_tau_in) + const bool& mixing_tau_in, + const double& mixing_beta_mag_in) { return; } -// void Charge_Mixing::need_auto_set(){} -void Charge_Mixing::need_auto_set() -{ - this->autoset = true; -} +// void Charge_Mixing::need_auto_set() +// { +// this->autoset = true; +// } void Occupy::decision(const std::string& name, const std::string& smearing_method, const double& smearing_sigma) { return; diff --git a/tests/integrate/101_PW_15_pseudopots_LibxcLDA/result.ref b/tests/integrate/101_PW_15_pseudopots_LibxcLDA/result.ref index d91f58b519..8b7c06f8d7 100644 --- a/tests/integrate/101_PW_15_pseudopots_LibxcLDA/result.ref +++ b/tests/integrate/101_PW_15_pseudopots_LibxcLDA/result.ref @@ -1,8 +1,8 @@ -etotref -196.4803276789654660 -etotperatomref -98.2401638395 +etotref -196.4803276808400483 +etotperatomref -98.2401638404 totalforceref 0.000000 -totalstressref 1409.543919 +totalstressref 1409.559594 pointgroupref T_d spacegroupref O_h nksibzref 1 -totaltimeref +0.11872 +totaltimeref 0.38 diff --git a/tests/integrate/103_PW_15_CS_CF/result.ref b/tests/integrate/103_PW_15_CS_CF/result.ref index b4a60eb90c..a404e1378c 100644 --- a/tests/integrate/103_PW_15_CS_CF/result.ref +++ b/tests/integrate/103_PW_15_CS_CF/result.ref @@ -1,8 +1,8 @@ -etotref -4206.8778432386488930 -etotperatomref -2103.4389216193 -totalforceref 8.104034 -totalstressref 81776.142537 +etotref -4206.8778432376702767 +etotperatomref -2103.4389216188 +totalforceref 8.101896 +totalstressref 81776.176460 pointgroupref C_1 spacegroupref C_1 nksibzref 8 -totaltimeref +1.32321 +totaltimeref 6.35 diff --git a/tests/integrate/103_PW_15_CS_CF_bspline/result.ref b/tests/integrate/103_PW_15_CS_CF_bspline/result.ref index 4f6f705ab2..d5836d68ac 100644 --- a/tests/integrate/103_PW_15_CS_CF_bspline/result.ref +++ b/tests/integrate/103_PW_15_CS_CF_bspline/result.ref @@ -1,8 +1,8 @@ -etotref -4200.2532789945953482 -etotperatomref -2100.1266394973 -totalforceref 10.586354 -totalstressref 82981.350483 +etotref -4200.2532789747046991 +etotperatomref -2100.1266394874 +totalforceref 10.537940 +totalstressref 82981.598052 pointgroupref C_1 spacegroupref C_1 nksibzref 2 -totaltimeref +0.45091 +totaltimeref 2.35 diff --git a/tests/integrate/103_PW_OU_CS_CF/result.ref b/tests/integrate/103_PW_OU_CS_CF/result.ref index 870e6ed958..ae273f866f 100644 --- a/tests/integrate/103_PW_OU_CS_CF/result.ref +++ b/tests/integrate/103_PW_OU_CS_CF/result.ref @@ -1,8 +1,8 @@ -etotref -1687.3372942255016369 -etotperatomref -843.6686471128 -totalforceref 4.988094 -totalstressref 34076.542350 +etotref -1687.3372941874322350 +etotperatomref -843.6686470937 +totalforceref 4.989240 +totalstressref 34076.373392 pointgroupref C_1 spacegroupref C_1 nksibzref 8 -totaltimeref +0.98146 +totaltimeref 4.71 diff --git a/tests/integrate/107_PW_outWfcPw/result.ref b/tests/integrate/107_PW_outWfcPw/result.ref index 5e24c222da..75e833385b 100644 --- a/tests/integrate/107_PW_outWfcPw/result.ref +++ b/tests/integrate/107_PW_outWfcPw/result.ref @@ -1,12 +1,12 @@ -etotref -197.1405644408571 -etotperatomref -98.5702822204 -Max_wfc_1 0.7386 -Max_wfc_2 0.3996 -Max_wfc_3 0.3811 -Max_wfc_4 0.3619 -Max_wfc_5 0.4156 -Max_wfc_6 0.3917 +etotref -197.1405644417894 +etotperatomref -98.5702822209 +Max_wfc_1 0.8113 +Max_wfc_2 0.4031 +Max_wfc_3 0.4073 +Max_wfc_4 0.3141 +Max_wfc_5 0.4158 +Max_wfc_6 0.4405 pointgroupref T_d spacegroupref O_h nksibzref 1 -totaltimeref +totaltimeref 0.37 diff --git a/tests/integrate/107_PW_outWfcR/result.ref b/tests/integrate/107_PW_outWfcR/result.ref index 00601d5cda..d8c86e8633 100644 --- a/tests/integrate/107_PW_outWfcR/result.ref +++ b/tests/integrate/107_PW_outWfcR/result.ref @@ -1,12 +1,12 @@ -etotref -197.1405644408571 -etotperatomref -98.5702822204 +etotref -197.1405644417894 +etotperatomref -98.5702822209 variance_wfc_r_0_0 0.31340 -variance_wfc_r_0_1 2.15785 -variance_wfc_r_0_2 2.17777 -variance_wfc_r_0_3 2.60806 -variance_wfc_r_0_4 0.78311 -variance_wfc_r_0_5 0.84843 +variance_wfc_r_0_1 1.71056 +variance_wfc_r_0_2 2.39604 +variance_wfc_r_0_3 1.66607 +variance_wfc_r_0_4 1.05190 +variance_wfc_r_0_5 1.29386 pointgroupref T_d spacegroupref O_h nksibzref 1 -totaltimeref 0.11908 +totaltimeref 0.42 diff --git a/tests/integrate/108_PW_RE/result.ref b/tests/integrate/108_PW_RE/result.ref index 6798abbece..ef666be794 100644 --- a/tests/integrate/108_PW_RE/result.ref +++ b/tests/integrate/108_PW_RE/result.ref @@ -1,5 +1,5 @@ -etotref -211.6098046542826410 -etotperatomref -105.8049023271 -totalforceref 11.823856 -totalstressref 941.983060 -totaltimeref +0.87209 +etotref -211.6098046531405146 +etotperatomref -105.8049023266 +totalforceref 11.824018 +totalstressref 941.977060 +totaltimeref 1.40 diff --git a/tests/integrate/108_PW_RE_MG/result.ref b/tests/integrate/108_PW_RE_MG/result.ref index 1042672674..badc240369 100644 --- a/tests/integrate/108_PW_RE_MG/result.ref +++ b/tests/integrate/108_PW_RE_MG/result.ref @@ -1,7 +1,7 @@ -etotref -210.7981143003123634 -etotperatomref -105.3990571502 -totalforceref 25.503030 +etotref -210.7981142976093167 +etotperatomref -105.3990571488 +totalforceref 25.502040 pointgroupref C_3v spacegroupref D_3d nksibzref 4 -totaltimeref 0.70155 +totaltimeref 1.10 diff --git a/tests/integrate/109_PW_CR_fix_ac/result.ref b/tests/integrate/109_PW_CR_fix_ac/result.ref index 0a66bc3f9b..bfbb04c2b9 100644 --- a/tests/integrate/109_PW_CR_fix_ac/result.ref +++ b/tests/integrate/109_PW_CR_fix_ac/result.ref @@ -1,5 +1,5 @@ -etotref -211.8190977232769967 -etotperatomref -105.9095488616 -totalforceref 0.065800 -totalstressref 360.021672 -totaltimeref +0.37137 +etotref -211.8190977198273686 +etotperatomref -105.9095488599 +totalforceref 0.066072 +totalstressref 360.004787 +totaltimeref 1.65 diff --git a/tests/integrate/109_PW_CR_fix_b/result.ref b/tests/integrate/109_PW_CR_fix_b/result.ref index 622d4c8e4c..46474ecddb 100644 --- a/tests/integrate/109_PW_CR_fix_b/result.ref +++ b/tests/integrate/109_PW_CR_fix_b/result.ref @@ -1,5 +1,5 @@ -etotref -211.8207812193545010 -etotperatomref -105.9103906097 -totalforceref 0.046652 -totalstressref 355.694939 -totaltimeref +0.35793 +etotref -211.8207812490062452 +etotperatomref -105.9103906245 +totalforceref 0.046818 +totalstressref 355.692789 +totaltimeref 1.69 diff --git a/tests/integrate/109_PW_CR_fix_bc/result.ref b/tests/integrate/109_PW_CR_fix_bc/result.ref index 0d2cc131d7..b3885d766b 100644 --- a/tests/integrate/109_PW_CR_fix_bc/result.ref +++ b/tests/integrate/109_PW_CR_fix_bc/result.ref @@ -1,5 +1,5 @@ -etotref -211.8190977077987611 -etotperatomref -105.9095488539 -totalforceref 0.065846 -totalstressref 360.020805 -totaltimeref +0.36126 +etotref -211.8190977227684471 +etotperatomref -105.9095488614 +totalforceref 0.066048 +totalstressref 360.009033 +totaltimeref 1.68 diff --git a/tests/integrate/109_PW_CR_fix_c/result.ref b/tests/integrate/109_PW_CR_fix_c/result.ref index bc2328fb19..101075b45c 100644 --- a/tests/integrate/109_PW_CR_fix_c/result.ref +++ b/tests/integrate/109_PW_CR_fix_c/result.ref @@ -1,5 +1,5 @@ -etotref -211.8207812361457343 -etotperatomref -105.9103906181 -totalforceref 0.046674 -totalstressref 355.690008 -totaltimeref +0.36365 +etotref -211.8207812442472857 +etotperatomref -105.9103906221 +totalforceref 0.046844 +totalstressref 355.678950 +totaltimeref 1.66 diff --git a/tests/integrate/109_PW_CR_moveatoms/result.ref b/tests/integrate/109_PW_CR_moveatoms/result.ref index 85ff3664bd..b5586a7d34 100644 --- a/tests/integrate/109_PW_CR_moveatoms/result.ref +++ b/tests/integrate/109_PW_CR_moveatoms/result.ref @@ -1,5 +1,5 @@ -etotref -211.8220727412902988 -etotperatomref -105.9110363706 -totalforceref 0.000018 -totalstressref 348.867117 -totaltimeref +0.31793 +etotref -211.8220727631340026 +etotperatomref -105.9110363816 +totalforceref 0.000000 +totalstressref 348.869952 +totaltimeref 0.93 diff --git a/tests/integrate/110_PW_SY/result.ref b/tests/integrate/110_PW_SY/result.ref index a5d2583afd..fe004bbaaa 100644 --- a/tests/integrate/110_PW_SY/result.ref +++ b/tests/integrate/110_PW_SY/result.ref @@ -1,8 +1,8 @@ -etotref -1713.7222698260661673 -etotperatomref -107.1076418641 -totalforceref 0.000324 -totalstressref 140.793438 +etotref -1713.7222698220132315 +etotperatomref -107.1076418639 +totalforceref 0.001974 +totalstressref 140.790489 pointgroupref T_d spacegroupref O_h nksibzref 3 -totaltimeref +4.93845 +totaltimeref 8.08 diff --git a/tests/integrate/112_PW_dipole/result.ref b/tests/integrate/112_PW_dipole/result.ref index d4b5184cb6..7f764fb0fe 100644 --- a/tests/integrate/112_PW_dipole/result.ref +++ b/tests/integrate/112_PW_dipole/result.ref @@ -1,5 +1,5 @@ -etotref -441.6269887886720085 -etotperatomref -147.2089962629 -totalforceref 7.601276 -totalstressref 2040.163610 -totaltimeref +0.33318 +etotref -441.6269887882587000 +etotperatomref -147.2089962628 +totalforceref 7.601019 +totalstressref 2040.168902 +totaltimeref 0.63 diff --git a/tests/integrate/112_PW_efield/result.ref b/tests/integrate/112_PW_efield/result.ref index 58a1f39874..e05a307a13 100644 --- a/tests/integrate/112_PW_efield/result.ref +++ b/tests/integrate/112_PW_efield/result.ref @@ -1,5 +1,5 @@ -etotref -441.7143153004764713 -etotperatomref -147.2381051002 -totalforceref 7.550200 -totalstressref 2052.354473 -totaltimeref +0.30156 +etotref -441.7143153067928552 +etotperatomref -147.2381051023 +totalforceref 7.548332 +totalstressref 2052.331678 +totaltimeref 0.62 diff --git a/tests/integrate/113_PW_gatefield/result.ref b/tests/integrate/113_PW_gatefield/result.ref index 5aed1ee411..8138df826b 100644 --- a/tests/integrate/113_PW_gatefield/result.ref +++ b/tests/integrate/113_PW_gatefield/result.ref @@ -1,5 +1,5 @@ -etotref -432.8463288659988280 -etotperatomref -144.2821096220 -totalforceref 20.870422 -totalstressref 2257.718361 -totaltimeref +0.49608 +etotref -432.8463288663492108 +etotperatomref -144.2821096221 +totalforceref 20.870256 +totalstressref 2257.704502 +totaltimeref 0.58 diff --git a/tests/integrate/115_PW_sol_H2O/result.ref b/tests/integrate/115_PW_sol_H2O/result.ref index ee7466b218..d11bd84ca6 100644 --- a/tests/integrate/115_PW_sol_H2O/result.ref +++ b/tests/integrate/115_PW_sol_H2O/result.ref @@ -1,6 +1,6 @@ -etotref -443.1237068197164604 -etotperatomref -147.7079022732 -totalforceref 16.865518 -esolelref -1.02249508526 -esolcavref +0.0325034001928 -totaltimeref 44.58741 +etotref -443.1237199062131253 +etotperatomref -147.7079066354 +totalforceref 16.858746 +esolelref -1.0225228008 +esolcavref 0.0325034862 +totaltimeref 53.61 diff --git a/tests/integrate/120_PW_KP_MD_MSST/result.ref b/tests/integrate/120_PW_KP_MD_MSST/result.ref index 42bc85bfff..13752bd260 100644 --- a/tests/integrate/120_PW_KP_MD_MSST/result.ref +++ b/tests/integrate/120_PW_KP_MD_MSST/result.ref @@ -1,5 +1,5 @@ -etotref -250.4498851597248 -etotperatomref -125.2249425799 -totalforceref 7.137234 -totalstressref 322.547564 -totaltimeref 5.60 +etotref -250.4498856072767 +etotperatomref -125.2249428036 +totalforceref 7.137474 +totalstressref 322.546737 +totaltimeref 10.48 diff --git a/tests/integrate/120_PW_KP_MD_MSST_level2/result.ref b/tests/integrate/120_PW_KP_MD_MSST_level2/result.ref index 1db0d6f115..d65862306e 100644 --- a/tests/integrate/120_PW_KP_MD_MSST_level2/result.ref +++ b/tests/integrate/120_PW_KP_MD_MSST_level2/result.ref @@ -1,5 +1,5 @@ -etotref -209.0846269525608 -etotperatomref -104.5423134763 -totalforceref 0.015086 -totalstressref 60.102536 -totaltimeref 5.07 +etotref -209.0846269675987 +etotperatomref -104.5423134838 +totalforceref 0.015008 +totalstressref 60.102361 +totaltimeref 11.67 diff --git a/tests/integrate/120_PW_KP_MD_NPT/result.ref b/tests/integrate/120_PW_KP_MD_NPT/result.ref index 5369dbdda3..98ff9fd55f 100644 --- a/tests/integrate/120_PW_KP_MD_NPT/result.ref +++ b/tests/integrate/120_PW_KP_MD_NPT/result.ref @@ -1,5 +1,5 @@ -etotref -211.8470586921492 -etotperatomref -105.9235293461 -totalforceref 1.994280 -totalstressref 446.726145 -totaltimeref 1.41 +etotref -211.8470631132377 +etotperatomref -105.9235315566 +totalforceref 1.994252 +totalstressref 446.654926 +totaltimeref 3.41 diff --git a/tests/integrate/120_PW_KP_MD_NVT/result.ref b/tests/integrate/120_PW_KP_MD_NVT/result.ref index 16161ef5cb..e433978802 100644 --- a/tests/integrate/120_PW_KP_MD_NVT/result.ref +++ b/tests/integrate/120_PW_KP_MD_NVT/result.ref @@ -1,5 +1,5 @@ -etotref -211.789138597789 -etotperatomref -105.8945692989 -totalforceref 1.818226 -totalstressref 419.846974 -totaltimeref 1.16 +etotref -211.7891383209277 +etotperatomref -105.8945691605 +totalforceref 1.818148 +totalstressref 419.850434 +totaltimeref 2.44 diff --git a/tests/integrate/170_PW_MD_1O/result.ref b/tests/integrate/170_PW_MD_1O/result.ref index dfe1770831..3dbc283de2 100644 --- a/tests/integrate/170_PW_MD_1O/result.ref +++ b/tests/integrate/170_PW_MD_1O/result.ref @@ -1,5 +1,5 @@ -etotref -211.7989766829926 -etotperatomref -105.8994883415 -totalforceref 0.673682 -totalstressref 387.295780 -totaltimeref +1.233 +etotref -211.7989760460549 +etotperatomref -105.8994880230 +totalforceref 0.674278 +totalstressref 387.284907 +totaltimeref 2.05 diff --git a/tests/integrate/170_PW_MD_2O/result.ref b/tests/integrate/170_PW_MD_2O/result.ref index be1016e1da..e561ba9a48 100644 --- a/tests/integrate/170_PW_MD_2O/result.ref +++ b/tests/integrate/170_PW_MD_2O/result.ref @@ -1,5 +1,5 @@ -etotref -211.7989767295324 -etotperatomref -105.8994883648 -totalforceref 0.673568 -totalstressref 387.288868 -totaltimeref +1.2656 +etotref -211.7989761048663 +etotperatomref -105.8994880524 +totalforceref 0.673900 +totalstressref 387.307779 +totaltimeref 1.94 diff --git a/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/result.ref b/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/result.ref index 012575f46e..f535918521 100644 --- a/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/result.ref +++ b/tests/integrate/201_NO_KP_DJ_CF_CS_GaAs/result.ref @@ -1,5 +1,5 @@ -etotref -4884.3328502754275178 -etotperatomref -2442.1664251377 -totalforceref 771.987060 -totalstressref 59946.597702 -totaltimeref +0.69368 +etotref -4884.332850270051 +etotperatomref -2442.1664251350 +totalforceref 771.983676 +totalstressref 59946.600686 +totaltimeref 1.72 diff --git a/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref b/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref index af52d175a4..a9e10a5032 100644 --- a/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref +++ b/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref @@ -5,93 +5,92 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Sum Diff -s 0 0.5144 0.3474 0.8618 0.167 - sum over m 0.5144 0.3474 0.8618 0.167 -s 1 0.927 0.9006 1.828 0.0264 - sum over m 0.927 0.9006 1.828 0.0264 -s 2 0.03713 0.01672 0.05384 0.02041 - sum over m 0.03713 0.01672 0.05384 0.02041 -s 3 -0.0003171 8.473e-06 -0.0003086 -0.0003256 - sum over m -0.0003171 8.473e-06 -0.0003086 -0.0003256 - sum over m+zeta 1.478 1.265 2.743 0.2135 -pz 0 0.9969 0.997 1.994 -3.411e-05 -px 0 0.9969 0.997 1.994 -8.355e-05 -py 0 0.9971 0.9971 1.994 -2.298e-05 - sum over m 2.991 2.991 5.982 -0.0001406 -pz 1 0.1918 0.1466 0.3384 0.04523 -px 1 0.0226 0.01029 0.03289 0.01231 -py 1 0.08327 0.06054 0.1438 0.02272 - sum over m 0.2977 0.2174 0.5151 0.08026 - sum over m+zeta 3.289 3.209 6.497 0.08011 -dz^2 0 0.9872 0.1572 1.144 0.83 -dxz 0 0.9322 0.4583 1.391 0.4739 -dyz 0 0.9206 0.6848 1.605 0.2358 -dx^2-y^2 0 0.988 0.4926 1.481 0.4953 -dxy 0 0.9347 0.1697 1.104 0.765 - sum over m 4.763 1.963 6.725 2.8 -dz^2 1 0.007172 0.008624 0.0158 -0.001452 -dxz 1 0.001558 0.002921 0.00448 -0.001363 -dyz 1 -0.002762 -0.001656 -0.004419 -0.001106 -dx^2-y^2 1 0.001388 0.0006564 0.002045 0.0007318 -dxy 1 0.001891 0.004545 0.006437 -0.002654 - sum over m 0.009248 0.01509 0.02434 -0.005843 - sum over m+zeta 4.772 1.978 6.75 2.794 -fz^3 0 0.0001958 6.926e-05 0.0002651 0.0001265 -fxz^2 0 5.282e-05 3.967e-05 9.249e-05 1.315e-05 -fyz^2 0 0.0003679 0.0002939 0.0006618 7.395e-05 -fzx^2-zy^2 0 0.003579 0.001847 0.005426 0.001732 -fxyz 0 0.0001303 0.0004518 0.000582 -0.0003215 -fx^3-3*xy^2 0 0.001085 0.000658 0.001743 0.0004271 -f3yx^2-y^3 0 0.001208 0.0007619 0.00197 0.0004459 - sum over m 0.006619 0.004121 0.01074 0.002497 - sum over m+zeta 0.006619 0.004121 0.01074 0.002497 +s 0 0.51 0.3574 0.8674 0.1526 + sum over m 0.51 0.3574 0.8674 0.1526 +s 1 0.9204 0.897 1.817 0.02333 + sum over m 0.9204 0.897 1.817 0.02333 +s 2 0.04825 0.02184 0.07009 0.0264 + sum over m 0.04825 0.02184 0.07009 0.0264 +s 3 -0.0004055 -5.52e-05 -0.0004607 -0.0003503 + sum over m -0.0004055 -5.52e-05 -0.0004607 -0.0003503 + sum over m+zeta 1.478 1.276 2.754 0.202 +pz 0 0.997 0.9971 1.994 -3.896e-05 +px 0 0.997 0.9971 1.994 -8.588e-05 +py 0 0.9972 0.9972 1.994 -2.241e-05 + sum over m 2.991 2.991 5.983 -0.0001473 +pz 1 0.1919 0.1459 0.3379 0.04601 +px 1 0.02289 0.01048 0.03337 0.01242 +py 1 0.08382 0.06127 0.1451 0.02255 + sum over m 0.2987 0.2177 0.5163 0.08097 + sum over m+zeta 3.29 3.209 6.499 0.08083 +dz^2 0 0.9859 0.1591 1.145 0.8268 +dxz 0 0.931 0.4532 1.384 0.4778 +dyz 0 0.9202 0.678 1.598 0.2422 +dx^2-y^2 0 0.9877 0.4979 1.486 0.4898 +dxy 0 0.9328 0.168 1.101 0.7648 + sum over m 4.758 1.956 6.714 2.801 +dz^2 1 0.008353 0.006887 0.01524 0.001466 +dxz 1 0.002451 0.00305 0.005501 -0.0005986 +dyz 1 -0.004139 -0.004893 -0.009032 0.0007534 +dx^2-y^2 1 0.00147 0.0006257 0.002096 0.0008448 +dxy 1 0.003618 0.004275 0.007893 -0.0006573 + sum over m 0.01175 0.009945 0.0217 0.001808 + sum over m+zeta 4.769 1.966 6.736 2.803 +fz^3 0 0.0001724 0.00011 0.0002824 6.232e-05 +fxz^2 0 5.322e-05 3.895e-05 9.217e-05 1.427e-05 +fyz^2 0 0.0003704 0.0002977 0.0006681 7.269e-05 +fzx^2-zy^2 0 0.003643 0.00188 0.005524 0.001763 +fxyz 0 0.0001469 0.0005171 0.000664 -0.0003702 +fx^3-3*xy^2 0 0.00111 0.0006851 0.001796 0.0004253 +f3yx^2-y^3 0 0.001232 0.000789 0.002021 0.0004427 + sum over m 0.006728 0.004318 0.01105 0.00241 + sum over m+zeta 0.006728 0.004318 0.01105 0.00241 Total Charge on atom: Fe 16 -Total Magnetism on atom: Fe 3.089 +Total Magnetism on atom: Fe 3.088 1 Zeta of Fe Spin 1 Spin 2 Sum Diff -s 0 0.3472 0.5142 0.8614 -0.167 - sum over m 0.3472 0.5142 0.8614 -0.167 -s 1 0.9006 0.927 1.828 -0.0264 - sum over m 0.9006 0.927 1.828 -0.0264 -s 2 0.01669 0.03713 0.05382 -0.02044 - sum over m 0.01669 0.03713 0.05382 -0.02044 -s 3 7.194e-06 -0.0003187 -0.0003115 0.0003259 - sum over m 7.194e-06 -0.0003187 -0.0003115 0.0003259 - sum over m+zeta 1.264 1.478 2.742 -0.2136 -pz 0 0.997 0.9969 1.994 3.345e-05 -px 0 0.997 0.9969 1.994 8.279e-05 -py 0 0.9971 0.9971 1.994 2.236e-05 - sum over m 2.991 2.991 5.982 0.0001386 -pz 1 0.1466 0.1918 0.3384 -0.04524 -px 1 0.01029 0.0226 0.03289 -0.01231 -py 1 0.06054 0.08327 0.1438 -0.02273 - sum over m 0.2174 0.2977 0.5151 -0.08028 - sum over m+zeta 3.209 3.289 6.497 -0.08014 -dz^2 0 0.157 0.9872 1.144 -0.8302 -dxz 0 0.4584 0.9322 1.391 -0.4738 -dyz 0 0.6849 0.9206 1.605 -0.2357 -dx^2-y^2 0 0.4925 0.988 1.48 -0.4955 -dxy 0 0.1697 0.9347 1.104 -0.765 - sum over m 1.962 4.763 6.725 -2.8 -dz^2 1 0.008577 0.007111 0.01569 0.001466 -dxz 1 0.002919 0.001562 0.004481 0.001358 -dyz 1 -0.001651 -0.002764 -0.004415 0.001113 -dx^2-y^2 1 0.0006373 0.001364 0.002001 -0.0007266 -dxy 1 0.004545 0.001894 0.006438 0.002651 - sum over m 0.01503 0.009166 0.02419 0.005861 - sum over m+zeta 1.977 4.772 6.749 -2.794 -fz^3 0 6.958e-05 0.0001962 0.0002657 -0.0001266 -fxz^2 0 3.967e-05 5.281e-05 9.248e-05 -1.313e-05 -fyz^2 0 0.0002939 0.0003679 0.0006617 -7.403e-05 -fzx^2-zy^2 0 0.001846 0.003578 0.005424 -0.001732 -fxyz 0 0.0004519 0.0001302 0.000582 0.0003217 -fx^3-3*xy^2 0 0.0006582 0.001085 0.001743 -0.0004268 -f3yx^2-y^3 0 0.0007621 0.001208 0.00197 -0.0004456 - sum over m 0.004121 0.006618 0.01074 -0.002496 - sum over m+zeta 0.004121 0.006618 0.01074 -0.002496 - +s 0 0.3573 0.5099 0.8672 -0.1526 + sum over m 0.3573 0.5099 0.8672 -0.1526 +s 1 0.897 0.9203 1.817 -0.02334 + sum over m 0.897 0.9203 1.817 -0.02334 +s 2 0.02181 0.04828 0.07009 -0.02646 + sum over m 0.02181 0.04828 0.07009 -0.02646 +s 3 -5.646e-05 -0.0004059 -0.0004624 0.0003494 + sum over m -5.646e-05 -0.0004059 -0.0004624 0.0003494 + sum over m+zeta 1.276 1.478 2.754 -0.202 +pz 0 0.9971 0.997 1.994 3.917e-05 +px 0 0.9971 0.997 1.994 8.514e-05 +py 0 0.9972 0.9972 1.994 2.265e-05 + sum over m 2.991 2.991 5.983 0.000147 +pz 1 0.1457 0.1923 0.338 -0.04664 +px 1 0.01048 0.0229 0.03337 -0.01242 +py 1 0.06098 0.08418 0.1452 -0.0232 + sum over m 0.2171 0.2994 0.5165 -0.08226 + sum over m+zeta 3.209 3.291 6.499 -0.08211 +dz^2 0 0.159 0.9859 1.145 -0.827 +dxz 0 0.4533 0.931 1.384 -0.4777 +dyz 0 0.6781 0.9202 1.598 -0.2421 +dx^2-y^2 0 0.4977 0.9877 1.485 -0.49 +dxy 0 0.1681 0.9328 1.101 -0.7648 + sum over m 1.956 4.758 6.714 -2.802 +dz^2 1 0.006832 0.008304 0.01514 -0.001472 +dxz 1 0.003046 0.002453 0.0055 0.0005928 +dyz 1 -0.004903 -0.004143 -0.009046 -0.0007601 +dx^2-y^2 1 0.0006069 0.001452 0.002058 -0.0008446 +dxy 1 0.004271 0.003618 0.007889 0.000653 + sum over m 0.009853 0.01168 0.02154 -0.001831 + sum over m+zeta 1.966 4.769 6.735 -2.803 +fz^3 0 0.0001101 0.0001728 0.0002829 -6.268e-05 +fxz^2 0 3.895e-05 5.321e-05 9.216e-05 -1.427e-05 +fyz^2 0 0.0002961 0.0003722 0.0006683 -7.611e-05 +fzx^2-zy^2 0 0.001878 0.003645 0.005523 -0.001767 +fxyz 0 0.0005171 0.0001469 0.000664 0.0003702 +fx^3-3*xy^2 0 0.0006852 0.00111 0.001796 -0.0004253 +f3yx^2-y^3 0 0.0007887 0.001232 0.002021 -0.0004433 + sum over m 0.004314 0.006732 0.01105 -0.002418 + sum over m+zeta 0.004314 0.006732 0.01105 -0.002418 Total Charge on atom: Fe 16 -Total Magnetism on atom: Fe -3.089 +Total Magnetism on atom: Fe -3.09 diff --git a/tests/integrate/204_NO_KP_AFM/result.ref b/tests/integrate/204_NO_KP_AFM/result.ref old mode 100644 new mode 100755 index 2d8ddcf572..98b8096c53 --- a/tests/integrate/204_NO_KP_AFM/result.ref +++ b/tests/integrate/204_NO_KP_AFM/result.ref @@ -1,9 +1,9 @@ -etotref -6437.8376615092847715 -etotperatomref -3218.9188307546 +etotref -6437.837660182953 +etotperatomref -3218.9188300915 totalforceref 0.000000 -totalstressref 559.239585 +totalstressref 559.242540 Compare_mulliken_pass 0 pointgroupref O_h spacegroupref O_h nksibzref 4 -totaltimeref +11.96992 +totaltimeref 26.97 diff --git a/tests/integrate/270_NO_MD_1O/result.ref b/tests/integrate/270_NO_MD_1O/result.ref index 7e743f0d8d..8f398579b6 100644 --- a/tests/integrate/270_NO_MD_1O/result.ref +++ b/tests/integrate/270_NO_MD_1O/result.ref @@ -1,5 +1,5 @@ -etotref -211.2974370287481 -etotperatomref -105.6487185144 -totalforceref 3.467318 -totalstressref 555.120337 -totaltimeref +2.3953 +etotref -211.2974366541717 +etotperatomref -105.6487183271 +totalforceref 3.467360 +totalstressref 555.123731 +totaltimeref 5.00 From 7d237b5b3cc40c9dee327af2fd266a146d8bbc1d Mon Sep 17 00:00:00 2001 From: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Date: Sun, 26 Nov 2023 08:49:47 +0800 Subject: [PATCH 8/8] Feature : implement stress for mgga nspin = 2 (#3263) * Fix : remove obsolete error message * Feature : mgga stress for nspin = 2 * add use_libxc directory * fix bug --------- Co-authored-by: wenfei-li Co-authored-by: Qianrui Liu <76200646+Qianruipku@users.noreply.github.com> --- .../module_xc/xc_functional.cpp | 8 +- .../module_xc/xc_functional.h | 7 ++ .../module_xc/xc_functional_gradcorr.cpp | 17 ++++- .../module_xc/xc_functional_wrapper_tauxc.cpp | 73 +++++++++++++++++++ .../hamilt_pwdft/stress_func_mgga.cpp | 9 ++- tests/integrate/116_PW_scan_Si2/result.ref | 10 +-- tests/integrate/116_PW_scan_Si2_nspin2/INPUT | 1 + .../116_PW_scan_Si2_nspin2/result.ref | 10 +-- 8 files changed, 118 insertions(+), 17 deletions(-) diff --git a/source/module_hamilt_general/module_xc/xc_functional.cpp b/source/module_hamilt_general/module_xc/xc_functional.cpp index 19fe0b3008..d1a365819f 100644 --- a/source/module_hamilt_general/module_xc/xc_functional.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional.cpp @@ -200,10 +200,10 @@ void XC_Functional::set_xc_type(const std::string xc_func_in) { ModuleBase::WARNING_QUIT("set_xc_type","meta-GGA has not been implemented for nspin = 4 yet"); } - if((func_type == 3 || func_type == 5) && GlobalV::CAL_STRESS == 1 && GlobalV::NSPIN!=1) - { - ModuleBase::WARNING_QUIT("set_xc_type","mgga stress not implemented for polarized case yet"); - } + //if((func_type == 3 || func_type == 5) && GlobalV::CAL_STRESS == 1 && GlobalV::NSPIN!=1) + //{ + // ModuleBase::WARNING_QUIT("set_xc_type","mgga stress not implemented for polarized case yet"); + //} #ifndef __EXX if(func_type == 4 || func_type == 5) diff --git a/source/module_hamilt_general/module_xc/xc_functional.h b/source/module_hamilt_general/module_xc/xc_functional.h index 4db86a6ec3..b32352ccaa 100644 --- a/source/module_hamilt_general/module_xc/xc_functional.h +++ b/source/module_hamilt_general/module_xc/xc_functional.h @@ -171,6 +171,7 @@ class XC_Functional // This file contains wrapper for the mGGA functionals // it includes 1 subroutine: // 1. tau_xc +// 2. tau_xc_spin // NOTE : mGGA is realized through LIBXC @@ -178,6 +179,12 @@ class XC_Functional // mGGA static void tau_xc(const double &rho, const double &grho, const double &atau, double &sxc, double &v1xc, double &v2xc, double &v3xc); + + static void tau_xc_spin(double rhoup, double rhodw, + ModuleBase::Vector3 gdr1, ModuleBase::Vector3 gdr2, + double tauup, double taudw, + double &sxc, double &v1xcup, double &v1xcdw, double &v2xcup, double &v2xcdw, double &v2xcud, + double &v3xcup, double &v3xcdw); #endif //------------------- diff --git a/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp b/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp index 5419f4a4ec..8fba1870c6 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp @@ -290,9 +290,21 @@ void XC_Functional::gradcorr(double &etxc, double &vtxc, ModuleBase::matrix &v, { if(use_libxc) { +#ifdef USE_LIBXC double sxc, v1xcup, v1xcdw, v2xcup, v2xcdw, v2xcud; - XC_Functional::gcxc_spin_libxc(rhotmp1[ir], rhotmp2[ir], gdr1[ir], gdr2[ir], - sxc, v1xcup, v1xcdw, v2xcup, v2xcdw, v2xcud); + if(func_type == 3 || func_type == 5) //the gradcorr part to stress of mGGA + { + double v3xcup, v3xcdw; + double atau1 = chr->kin_r[0][ir]/2.0; + double atau2 = chr->kin_r[1][ir]/2.0; + XC_Functional::tau_xc_spin( rhotmp1[ir], rhotmp2[ir], gdr1[ir], gdr2[ir], + atau1, atau2, sxc, v1xcup, v1xcdw, v2xcup, v2xcdw, v2xcud, v3xcup, v3xcdw); + } + else + { + XC_Functional::gcxc_spin_libxc(rhotmp1[ir], rhotmp2[ir], gdr1[ir], gdr2[ir], + sxc, v1xcup, v1xcdw, v2xcup, v2xcdw, v2xcud); + } if(is_stress) { double tt1[3],tt2[3]; @@ -330,6 +342,7 @@ void XC_Functional::gradcorr(double &etxc, double &vtxc, ModuleBase::matrix &v, local_vtxcgc = local_vtxcgc + ModuleBase::e2 * v1xcdw * ( rhotmp2[ir] - chr->rho_core[ir] * fac ); local_etxcgc = local_etxcgc + ModuleBase::e2 * sxc; } +#endif } else { diff --git a/source/module_hamilt_general/module_xc/xc_functional_wrapper_tauxc.cpp b/source/module_hamilt_general/module_xc/xc_functional_wrapper_tauxc.cpp index 477591dae4..2cabd64534 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_wrapper_tauxc.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_wrapper_tauxc.cpp @@ -40,4 +40,77 @@ void XC_Functional::tau_xc(const double &rho, const double &grho, const double & return; } + +void XC_Functional::tau_xc_spin(double rhoup, double rhodw, + ModuleBase::Vector3 gdr1, ModuleBase::Vector3 gdr2, + double tauup, double taudw, + double &sxc, double &v1xcup, double &v1xcdw, double &v2xcup, double &v2xcdw, double &v2xcud, + double &v3xcup, double &v3xcdw) +{ + + std::vector funcs = init_func(XC_POLARIZED); + + double *rho, *grho, *tau, *v1xc, *v2xc, *v3xc, *sgn, s; + sxc = v1xcup = v1xcdw = 0.0; + v2xcup = v2xcdw = v2xcud = 0.0; + v3xcup = v3xcdw = 0.0; + rho = new double[2]; + grho= new double[3]; + tau = new double[2]; + v1xc= new double[2]; + v2xc= new double[3]; + v3xc= new double[2]; + sgn = new double[2]; + + rho[0] = rhoup; + rho[1] = rhodw; + grho[0] = gdr1.norm2(); + grho[1] = gdr1 * gdr2; + grho[2] = gdr2.norm2(); + tau[0] = tauup; + tau[1] = taudw; + + double lapl[2] = {0.0,0.0}; + double vlapl[2]; + + const double rho_threshold = 1E-6; + const double grho_threshold = 1E-10; + + for(xc_func_type &func : funcs) + { + if( func.info->family == XC_FAMILY_MGGA || func.info->family == XC_FAMILY_HYB_MGGA) + { + sgn[0] = sgn[1] = 1.0; + // call Libxc function: xc_mgga_exc_vxc + xc_mgga_exc_vxc( &func, 1, rho, grho, lapl, tau, &s, v1xc, v2xc, vlapl, v3xc); + if(func.info->kind==XC_CORRELATION) + { + if ( rho[0]::stress_mgga(ModuleBase::matrix& sigma, delete[] gradwfc; + for(int ix = 0; ix < 3; ix++) + { + for(int iy = 0; iy < 3; iy++) + { + sigma_mgga[ix][iy] = 0.0; + } + } + for (int is = 0; is < GlobalV::NSPIN; is++) { for (int ix = 0; ix < 3; ix++) @@ -94,7 +102,6 @@ void Stress_Func::stress_mgga(ModuleBase::matrix& sigma, FPTYPE delta = 0.0; if (ix == iy) delta = 1.0; - sigma_mgga[ix][iy] = 0.0; for (int ir = 0; ir < nrxx; ir++) { FPTYPE x diff --git a/tests/integrate/116_PW_scan_Si2/result.ref b/tests/integrate/116_PW_scan_Si2/result.ref index 7bf9487875..7f6fee7fb7 100644 --- a/tests/integrate/116_PW_scan_Si2/result.ref +++ b/tests/integrate/116_PW_scan_Si2/result.ref @@ -1,5 +1,5 @@ -etotref -204.1114225159662396 -etotperatomref -102.0557112580 -totalforceref 16.621252 -totalstressref 1353.880229 -totaltimeref +0.88323 +etotref -204.0730437254555625 +etotperatomref -102.0365218627 +totalforceref 16.672700 +totalstressref 1356.938302 +totaltimeref 1.57 diff --git a/tests/integrate/116_PW_scan_Si2_nspin2/INPUT b/tests/integrate/116_PW_scan_Si2_nspin2/INPUT index 50d31d350f..4a01cdf40a 100644 --- a/tests/integrate/116_PW_scan_Si2_nspin2/INPUT +++ b/tests/integrate/116_PW_scan_Si2_nspin2/INPUT @@ -26,3 +26,4 @@ mixing_type broyden mixing_beta 0.7 cal_force 1 +cal_stress 1 diff --git a/tests/integrate/116_PW_scan_Si2_nspin2/result.ref b/tests/integrate/116_PW_scan_Si2_nspin2/result.ref index 77f9dac435..7802f665b1 100644 --- a/tests/integrate/116_PW_scan_Si2_nspin2/result.ref +++ b/tests/integrate/116_PW_scan_Si2_nspin2/result.ref @@ -1,5 +1,5 @@ -etotref -204.1131747676821249 -etotperatomref -102.0565873838 -totalforceref 16.565288 -totaltimeref -3.07882 +etotref -204.0730158607786393 +etotperatomref -102.0365079304 +totalforceref 16.660110 +totalstressref 1357.594842 +totaltimeref 2.39