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INPUT_PARAMETERS | ||
#Parameters (1.General) | ||
suffix autotest | ||
pseudo_dir ../../../tests/PP_ORB | ||
orbital_dir ../../../tests/PP_ORB | ||
calculation scf | ||
nbands 6 | ||
symmetry -1 | ||
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#Parameters (2.Iteration) | ||
ecutwfc 20 | ||
scf_thr 1e-6 | ||
scf_nmax 20 | ||
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#Parameters (3.Basis) | ||
basis_type lcao | ||
gamma_only 0 | ||
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#Parameters (4.Smearing) | ||
smearing_method gaussian | ||
smearing_sigma 0.02 | ||
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#Parameters (5.Mixing) | ||
mixing_type pulay | ||
mixing_beta 0.4 | ||
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lr_nstates 2 # for test/debug, you can try a smaller one like 2 | ||
xc_kernel lda | ||
lr_solver dav | ||
lr_thr 1e-2 | ||
pw_diag_ndim 4 | ||
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esolver_type ks-lr | ||
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nvirt 2 | ||
abs_wavelen_range 100 175 | ||
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K_POINTS | ||
0 | ||
Gamma | ||
2 3 1 0 0 0 |
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ATOMIC_SPECIES | ||
Si 1.000 Si.pz-vbc.UPF #Element, Mass, Pseudopotential | ||
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NUMERICAL_ORBITAL | ||
./Si_lda_8.0au_50Ry_2s2p1d | ||
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LATTICE_CONSTANT | ||
10.2 #Lattice constant | ||
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LATTICE_VECTORS | ||
0.5 0.5 0.0 #Lattice vector 1 | ||
0.5 0.0 0.5 #Lattice vector 2 | ||
0.0 0.5 0.5 #Lattice vector 3 | ||
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ATOMIC_POSITIONS | ||
Cartesian #Cartesian(Unit is LATTICE_CONSTANT) | ||
Si #Name of element | ||
0.0 #Magnetic for this element. | ||
2 #Number of atoms | ||
0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z | ||
0.25 0.25 0.25 1 1 1 | ||
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test for linear response TDDFT with multiple k-points |
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totexcitationenergyref 0.391462 | ||
totaltimeref |
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INPUT_PARAMETERS | ||
#Parameters (1.General) | ||
suffix autotest | ||
pseudo_dir ../../../tests/PP_ORB | ||
orbital_dir ../../../tests/PP_ORB | ||
calculation scf | ||
nbands 6 | ||
symmetry -1 | ||
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#Parameters (2.Iteration) | ||
ecutwfc 10 | ||
scf_thr 1e-3 | ||
scf_nmax 20 | ||
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#Parameters (3.Basis) | ||
basis_type lcao | ||
gamma_only 1 | ||
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#Parameters (4.Smearing) | ||
smearing_method gaussian | ||
smearing_sigma 0.02 | ||
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#Parameters (5.Mixing) | ||
mixing_type pulay | ||
mixing_beta 0.4 | ||
mixing_gg0 0 | ||
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lr_nstates 2 | ||
xc_kernel lda | ||
lr_solver dav | ||
lr_thr 1e-2 | ||
pw_diag_ndim 2 | ||
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esolver_type ks-lr | ||
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nvirt 2 | ||
abs_wavelen_range 40 180 | ||
abs_broadening 0.01 |
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ATOMIC_SPECIES | ||
H 1.008 H_ONCV_PBE-1.0.upf | ||
O 15.9994 O_ONCV_PBE-1.0.upf | ||
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NUMERICAL_ORBITAL | ||
H_gga_8au_60Ry_2s1p.orb | ||
O_gga_7au_60Ry_2s2p1d.orb | ||
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LATTICE_CONSTANT | ||
1 | ||
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LATTICE_VECTORS | ||
28 0 0 | ||
0 28 0 | ||
0 0 28 | ||
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ATOMIC_POSITIONS | ||
Cartesian | ||
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H | ||
0 | ||
2 | ||
-12.046787058887078 18.76558614676448 8.395247471328744 1 1 1 | ||
-14.228868795885418 20.61549300274637 7.611989524516571 1 1 1 | ||
O | ||
0 | ||
1 | ||
-13.486789117423204 19.684192208418636 8.958321352749174 1 1 1 |
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test for linear response TDDFT with gamma-only |
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totexcitationenergyref 1.313946 | ||
totaltimeref |
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