diff --git a/source/module_cell/read_pp.h b/source/module_cell/read_pp.h index 956690b6b5..a6f3d4adbf 100644 --- a/source/module_cell/read_pp.h +++ b/source/module_cell/read_pp.h @@ -72,6 +72,8 @@ class Pseudopot_upf void complete_default(Atom_pseudo& pp); private: + bool mesh_changed = false; // if the mesh is even, it will be changed to odd + int set_pseudo_type(const std::string& fn, std::string& type); std::string& trim(std::string& in_str); std::string trimend(std::string& in_str); diff --git a/source/module_cell/read_pp_blps.cpp b/source/module_cell/read_pp_blps.cpp index ca8a54c001..222565da19 100644 --- a/source/module_cell/read_pp_blps.cpp +++ b/source/module_cell/read_pp_blps.cpp @@ -42,9 +42,11 @@ int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs, Atom_pseudo& pp) int pspcod, pspxc, lloc, r2well; ifs >> pspcod >> pspxc >> pp.lmax >> lloc >> pp.mesh >> r2well; + this->mesh_changed = false; if (pp.mesh%2 == 0) { pp.mesh -= 1; + this->mesh_changed = true; } if (pspxc == 2) diff --git a/source/module_cell/read_pp_upf100.cpp b/source/module_cell/read_pp_upf100.cpp index 743df13235..d49306d24e 100644 --- a/source/module_cell/read_pp_upf100.cpp +++ b/source/module_cell/read_pp_upf100.cpp @@ -7,6 +7,7 @@ int Pseudopot_upf::read_pseudo_upf(std::ifstream &ifs, Atom_pseudo& pp) std::string dummy; pp.has_so = false; this->q_with_l = false; + this->mesh_changed = false; // addinfo_loop ifs.rdstate(); @@ -196,6 +197,7 @@ void Pseudopot_upf::read_pseudo_header(std::ifstream &ifs, Atom_pseudo& pp) if (pp.mesh%2 == 0) { pp.mesh -= 1; + this->mesh_changed = true; } ifs >> pp.nchi >> pp.nbeta ; @@ -439,6 +441,11 @@ void Pseudopot_upf::read_pseudo_pswfc(std::ifstream &ifs, Atom_pseudo& pp) { ifs >> pp.chi(i, ir); } + if (this->mesh_changed) + { + double temp = 0.0; + ifs >> temp; + } } return; } diff --git a/source/module_cell/read_pp_upf201.cpp b/source/module_cell/read_pp_upf201.cpp index 1d96077046..854b988219 100644 --- a/source/module_cell/read_pp_upf201.cpp +++ b/source/module_cell/read_pp_upf201.cpp @@ -312,9 +312,11 @@ void Pseudopot_upf::read_pseudo_upf201_header(std::ifstream& ifs, Atom_pseudo& p else if (name[ip] == "mesh_size") { pp.mesh = atoi(val[ip].c_str()); + this->mesh_changed = false; if (pp.mesh % 2 == 0) { pp.mesh -= 1; + this->mesh_changed = true; } } else if (name[ip] == "number_of_wfc") @@ -357,9 +359,11 @@ void Pseudopot_upf::read_pseudo_upf201_mesh(std::ifstream& ifs, Atom_pseudo& pp) else if (name[ip] == "mesh") { pp.mesh = atoi(val[ip].c_str()); + this->mesh_changed = false; if (pp.mesh % 2 == 0) { pp.mesh -= 1; + this->mesh_changed = true; } } else if (name[ip] == "xmin") diff --git a/source/module_cell/read_pp_vwr.cpp b/source/module_cell/read_pp_vwr.cpp index 29a241557d..ddc105d934 100644 --- a/source/module_cell/read_pp_vwr.cpp +++ b/source/module_cell/read_pp_vwr.cpp @@ -33,9 +33,11 @@ int Pseudopot_upf::read_pseudo_vwr(std::ifstream &ifs, Atom_pseudo& pp) ifs >> value; length = value.find(","); value.erase(length,1); pp.mesh = std::atoi( value.c_str() ); //the mesh should be odd, which is forced in Simpson integration + this->mesh_changed = false; if(pp.mesh%2==0) { pp.mesh=pp.mesh-1; + this->mesh_changed = true; GlobalV::ofs_running << " Mesh number - 1, we need odd number, \n this may affect some polar atomic orbitals." << std::endl; } GlobalV::ofs_running << std::setw(15) << "MESH" << std::setw(15) << pp.mesh << std::endl; @@ -75,9 +77,10 @@ int Pseudopot_upf::read_pseudo_vwr(std::ifstream &ifs, Atom_pseudo& pp) ifs >> iref_s >> iref_p >> iref_d; GlobalV::ofs_running << std::setw(15) << "Vnl_USED" << std::setw(15) << iref_s << std::setw(15) << iref_p << std::setw(15) << iref_d << std::endl; - if(spd_loc==1) iref_s=0; - else if(spd_loc==2) iref_p=0; - else if(spd_loc==3) iref_d=0; + if(spd_loc==1) { iref_s=0; + } else if(spd_loc==2) { iref_p=0; + } else if(spd_loc==3) { iref_d=0; +} ifs >> iTB_s >> iTB_p >> iTB_d; GlobalV::ofs_running << std::setw(15) << "Orb_USED" << std::setw(15) << iTB_s << std::setw(15) << iTB_p << std::setw(15) << iTB_d << std::endl; @@ -85,9 +88,12 @@ int Pseudopot_upf::read_pseudo_vwr(std::ifstream &ifs, Atom_pseudo& pp) // calculate the number of wave functions pp.nchi = 0; - if(iTB_s) ++pp.nchi; - if(iTB_p) ++pp.nchi; - if(iTB_d) ++pp.nchi; + if(iTB_s) { ++pp.nchi; +} + if(iTB_p) { ++pp.nchi; +} + if(iTB_d) { ++pp.nchi; +} GlobalV::ofs_running << std::setw(15) << "NWFC" << std::setw(15) << pp.nchi << std::endl; // allocate occupation number array for wave functions pp.oc = std::vector(pp.nchi, 0.0); @@ -223,26 +229,33 @@ int Pseudopot_upf::read_pseudo_vwr(std::ifstream &ifs, Atom_pseudo& pp) // -------------------------------------- // (4) local pseudopotential // -------------------------------------- - if(spd_loc==0) for(int ir=0; irnd = pp.nbeta; GlobalV::ofs_running << std::setw(15) << "N-Dij" << std::setw(15) << nd << std::endl; @@ -298,9 +314,10 @@ int Pseudopot_upf::read_pseudo_vwr(std::ifstream &ifs, Atom_pseudo& pp) { double coef = 0.0; const int lnow = pp.lll[ib]; - if(lnow==0) for(int ir=0; ir integration must have 4pi, // this 4pi is also needed in < phi | phi > = 1 integration. @@ -321,8 +338,10 @@ int Pseudopot_upf::read_pseudo_vwr(std::ifstream &ifs, Atom_pseudo& pp) // In pw they did this: // pp.dion(ib,ib)=1.0/coef; - if(coef<0.0) pp.dion(ib,ib) = -1.0; - if(coef>=0.0) pp.dion(ib,ib) = 1.0; + if(coef<0.0) { pp.dion(ib,ib) = -1.0; +} + if(coef>=0.0) { pp.dion(ib,ib) = 1.0; +} //!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! // suppose wave function have sqrt(4pi) already //!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! diff --git a/tests/PP_ORB/Fe.Rappe.PBE.UPF b/tests/PP_ORB/Fe.Rappe.PBE.UPF new file mode 100644 index 0000000000..da2581a251 --- /dev/null +++ b/tests/PP_ORB/Fe.Rappe.PBE.UPF @@ -0,0 +1,3028 @@ + + +############################################################ +# Opium Parameter File # +############################################################ +#----------------------------------------------------------- +#Command line : ./opium_pclinux_static38.exe Fe Fe.log ae ps nl tc ke rpt upf + +#Opium version : 3.8 +#Compile Host : pzt.wm.edu +#Compile OS : Linux 2.6.9-42.ELsmp x86_64 +#Compile Date : Mon Apr 27 12:45:31 EDT 2009 +#----------------------------------------------------------- +#Execution Host : bohrium-389-1001700 +#Execution Date : Mon Jan 9 13:23:45 2023 + +#----------------------------------------------------------- +############################################################ +[Atom] +Fe +8 # norb: number of orbitals +100 2.00 - # nlm occ eigen(- means auto-generate) +200 2.00 - +210 6.00 - +300 2.00 - +310 6.00 - +400 1.50 - +410 0.00 - +320 5.95 - + +[Pseudo] +3 1.88 1.95 1.99 +opt + +[Optinfo] +7.07 10 +7.07 10 +7.07 10 + +[Configs] +4 +# +400 0.10 - +410 0.00 - +320 5.10 - +# +400 0.35 - +410 0.00 - +320 5.65 - +# +400 1.50 - +410 0.00 - +320 5.95 - +# +400 2.00 - +410 0.00 - +320 6.00 - + +[XC] +gga # lda[PZ] or gga[PBE] + +[KBdesign] +0 # local orb +1 # number of aug. operators +au 0.1 1.60 -0.55 # unit(gp or au) left right height(Ry) +############################################################ + + + + + + 0 Version Number + Fe Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction +SLA PW PBE PBE PBE Exchange-Correlation functional + 8 Z valence + 0 Total energy + 0.000000 0.000000 Suggested cutoff for wfc and rho + 2 Max angular momentum component + 1160 Number of points in mesh + 3 3 Number of Wavefuncitons, Number of Projectors + Wavefunctions nl l occ + S 0 1.500000 + P 1 0.000000 + D 2 5.950000 + + + + 3.3755319058958179e-05 3.4197002931532673e-05 3.4644466178994783e-05 3.5097784423698326e-05 + 3.5557034277505590e-05 3.6022293354734969e-05 3.6493640285277798e-05 3.6971154727887250e-05 + 3.7454917383640635e-05 3.7945010009578171e-05 3.8441515432520124e-05 3.8944517563064711e-05 + 3.9454101409769158e-05 3.9970353093516453e-05 4.0493359862069885e-05 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b/tests/integrate/101_PW_upf100_Rappe_Fe/INPUT new file mode 100644 index 0000000000..98793a09e5 --- /dev/null +++ b/tests/integrate/101_PW_upf100_Rappe_Fe/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +init_wfc random +symmetry 0 +latname bcc +nspin 1 +pseudo_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-9 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.0 + +cal_force 1 +cal_stress 1 diff --git a/tests/integrate/101_PW_upf100_Rappe_Fe/KPT b/tests/integrate/101_PW_upf100_Rappe_Fe/KPT new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ b/tests/integrate/101_PW_upf100_Rappe_Fe/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/101_PW_upf100_Rappe_Fe/README b/tests/integrate/101_PW_upf100_Rappe_Fe/README new file mode 100644 index 0000000000..4dceeb2f3c --- /dev/null +++ b/tests/integrate/101_PW_upf100_Rappe_Fe/README @@ -0,0 +1,6 @@ +This test for: +*Fe-bcc +*nspin 1 +*upf100 Rappe pseudopotential +*mixing_type broyden +*mixing_beta 0.7 diff --git a/tests/integrate/101_PW_upf100_Rappe_Fe/STRU b/tests/integrate/101_PW_upf100_Rappe_Fe/STRU new file mode 100644 index 0000000000..286a228ffc --- /dev/null +++ b/tests/integrate/101_PW_upf100_Rappe_Fe/STRU @@ -0,0 +1,14 @@ +ATOMIC_SPECIES +Fe 55.845 Fe.Rappe.PBE.UPF upf + +LATTICE_CONSTANT +6.6 + +ATOMIC_POSITIONS +Direct + +Fe +0 +1 +0 0 0 + diff --git a/tests/integrate/101_PW_upf100_Rappe_Fe/jd b/tests/integrate/101_PW_upf100_Rappe_Fe/jd new file mode 100644 index 0000000000..840f985827 --- /dev/null +++ b/tests/integrate/101_PW_upf100_Rappe_Fe/jd @@ -0,0 +1 @@ +test upf100 Rappe pp, Fe npsin=1, symmetry=off diff --git a/tests/integrate/101_PW_upf100_Rappe_Fe/result.ref b/tests/integrate/101_PW_upf100_Rappe_Fe/result.ref new file mode 100644 index 0000000000..d5fd0c4a76 --- /dev/null +++ b/tests/integrate/101_PW_upf100_Rappe_Fe/result.ref @@ -0,0 +1,5 @@ +etotref -389.0668283684241260 +etotperatomref -389.0668283684 +totalforceref 0.000000 +totalstressref 3481.827185 +totaltimeref 0.29 diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt index b9dfd70037..0c4656f3a8 100644 --- a/tests/integrate/CASES_CPU.txt +++ b/tests/integrate/CASES_CPU.txt @@ -10,6 +10,7 @@ 101_PW_OU_pseudopots 101_PW_upf100_Al_pseudopots 101_PW_upf100_uspp_Fe +101_PW_upf100_Rappe_Fe 101_PW_upf201_Al_pseudopots 101_PW_upf201_Eu_pseudopots 101_PW_upf201_blps_pseudopots