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INPUT_PARAMETERS | ||
#Parameters (1.General) | ||
suffix H2_absoprion | ||
calculation md | ||
esolver_type tddft | ||
pseudo_dir ../../../tests/PP_ORB | ||
orbital_dir ../../../tests/PP_ORB | ||
|
||
#Parameters (2.Iteration) | ||
ecutwfc 60 | ||
scf_thr 1e-6 | ||
scf_nmax 100 | ||
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||
#Parameters (3.Basis) | ||
basis_type lcao | ||
gamma_only 0 | ||
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||
#Parameters (4.Smearing) | ||
smearing_method gauss | ||
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||
#Parameters (5.MD Parameters) | ||
md_type nve | ||
md_nstep 1000 | ||
md_dt 0.005 | ||
md_tfirst 0 | ||
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||
#Parameters (6.Efield Parameters) | ||
td_vext 1 | ||
td_stype 0 | ||
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||
td_tstart 1 | ||
td_tend 1000 | ||
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||
td_vext_dire 3 3 | ||
td_ttype 0 0 | ||
td_gauss_freq 3.66 1.22 | ||
td_gauss_phase 0.0 0.0 | ||
td_gauss_sigma 0.2 0.2 | ||
td_gauss_t0 300 300 | ||
td_gauss_amp 0.01 0.01 | ||
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||
#Parameters (7.Output) | ||
out_chg 1 | ||
out_efield 1 | ||
out_dipole 1 |
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,4 @@ | ||
K_POINTS | ||
0 | ||
Gamma | ||
1 1 1 0 0 0 |
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,23 @@ | ||
ATOMIC_SPECIES | ||
H 1.008 H_ONCV_PBE-1.0.upf | ||
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||
NUMERICAL_ORBITAL | ||
1_H_gga_100Ry_7au_2s1p.orb | ||
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||
LATTICE_CONSTANT | ||
1.8897261258369282 | ||
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||
LATTICE_VECTORS | ||
10.000100000 0.0000000000 0.0000000000 | ||
0.0000000000 10.006500000 0.0000000000 | ||
0.0000000000 0.0000000000 10.740000000 | ||
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||
ATOMIC_POSITIONS | ||
Direct | ||
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||
H | ||
0.0000000000 | ||
2 | ||
0.4999950000 0.4996750000 0.5344510000 1 1 1 m 0 0 0 | ||
0.5000050000 0.5003250000 0.4655490000 1 1 1 m 0 0 0 | ||
|
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,47 @@ | ||
INPUT_PARAMETERS | ||
#Parameters (1.General) | ||
suffix H2_absoprion | ||
calculation md | ||
esolver_type tddft | ||
pseudo_dir ../../../tests/PP_ORB | ||
orbital_dir ../../../tests/PP_ORB | ||
|
||
#Parameters (2.Iteration) | ||
ecutwfc 60 | ||
scf_thr 1e-6 | ||
scf_nmax 100 | ||
|
||
#Parameters (3.Basis) | ||
basis_type lcao | ||
gamma_only 0 | ||
|
||
#Parameters (4.Smearing) | ||
smearing_method gauss | ||
|
||
#Parameters (5.MD Parameters) | ||
md_type nve | ||
md_nstep 1000 | ||
md_dt 0.005 | ||
md_tfirst 0 | ||
|
||
#Parameters (6.Efield Parameters) | ||
td_vext 1 | ||
td_stype 1 | ||
|
||
td_tstart 1 | ||
td_tend 1000 | ||
td_lcut1 0.01 | ||
td_lcut2 0.99 | ||
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||
td_vext_dire 3 3 | ||
td_ttype 0 0 | ||
td_gauss_freq 3.66 1.22 | ||
td_gauss_phase 0.0 0.0 | ||
td_gauss_sigma 0.2 0.2 | ||
td_gauss_t0 300 300 | ||
td_gauss_amp 0.01 0.01 | ||
|
||
#Parameters (7.Output) | ||
out_chg 1 | ||
out_efield 1 | ||
out_dipole 1 |
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,4 @@ | ||
K_POINTS | ||
0 | ||
Gamma | ||
1 1 1 0 0 0 |
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,23 @@ | ||
ATOMIC_SPECIES | ||
H 1.008 H_ONCV_PBE-1.0.upf | ||
|
||
NUMERICAL_ORBITAL | ||
1_H_gga_100Ry_7au_2s1p.orb | ||
|
||
LATTICE_CONSTANT | ||
1.8897261258369282 | ||
|
||
LATTICE_VECTORS | ||
10.000100000 0.0000000000 0.0000000000 | ||
0.0000000000 10.006500000 0.0000000000 | ||
0.0000000000 0.0000000000 10.740000000 | ||
|
||
ATOMIC_POSITIONS | ||
Direct | ||
|
||
H | ||
0.0000000000 | ||
2 | ||
0.4999950000 0.4996750000 0.5344510000 1 1 1 m 0 0 0 | ||
0.5000050000 0.5003250000 0.4655490000 1 1 1 m 0 0 0 | ||
|
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INPUT_PARAMETERS | ||
#Parameters (1.General) | ||
suffix H2_ocp | ||
calculation md | ||
esolver_type tddft | ||
nbands 5 | ||
nspin 1 | ||
pseudo_dir ../../../tests/PP_ORB | ||
orbital_dir ../../../tests/PP_ORB | ||
|
||
#Parameters (2.Iteration) | ||
ecutwfc 60 | ||
scf_thr 1e-6 | ||
scf_nmax 100 | ||
|
||
#Parameters (3.Basis) | ||
basis_type lcao | ||
gamma_only 0 | ||
|
||
#Parameters (4.Smearing) | ||
smearing_method gauss | ||
|
||
#Parameters (5.MD Parameters) | ||
md_type nve | ||
md_nstep 1000 | ||
md_dt 0.05 | ||
md_tfirst 0 | ||
|
||
#Parameters (6.Occupation Parameters) | ||
ocp 1 | ||
ocp_set 1 1 0 0 0 |
Original file line number | Diff line number | Diff line change |
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@@ -0,0 +1,31 @@ | ||
INPUT_PARAMETERS | ||
#Parameters (1.General) | ||
suffix H2_ocp | ||
calculation md | ||
esolver_type tddft | ||
nbands 5 | ||
nspin 1 | ||
pseudo_dir ../../../tests/PP_ORB | ||
orbital_dir ../../../tests/PP_ORB | ||
|
||
#Parameters (2.Iteration) | ||
ecutwfc 60 | ||
scf_thr 1e-6 | ||
scf_nmax 100 | ||
|
||
#Parameters (3.Basis) | ||
basis_type lcao | ||
gamma_only 0 | ||
|
||
#Parameters (4.Smearing) | ||
smearing_method gauss | ||
|
||
#Parameters (5.MD Parameters) | ||
md_type nve | ||
md_nstep 1000 | ||
md_dt 0.05 | ||
md_tfirst 0 | ||
|
||
#Parameters (6.Occupation Parameters) | ||
ocp 1 | ||
ocp_set 2 0 0 0 0 |
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---|---|---|
@@ -0,0 +1,4 @@ | ||
K_POINTS | ||
0 | ||
Gamma | ||
1 1 1 0 0 0 |
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,22 @@ | ||
ATOMIC_SPECIES | ||
H 1.008 H_ONCV_PBE-1.0.upf upf201 | ||
|
||
NUMERICAL_ORBITAL | ||
H_gga_6au_100Ry_2s1p.orb | ||
|
||
LATTICE_CONSTANT | ||
1 | ||
|
||
LATTICE_VECTORS | ||
20 0 0 #latvec1 | ||
0 20 0 #latvec2 | ||
0 0 20 #latvec3 | ||
|
||
ATOMIC_POSITIONS | ||
Cartesian | ||
|
||
H #label | ||
0 #magnetism | ||
2 #number of atoms | ||
10.1504894046 10.5605348613 9.75031266064 m 1 1 1 v -0.000527479338344 -0.000734998733316 -0.000325252585153 | ||
10.7295105954 10.3194651387 11.1296873394 m 1 1 1 v 0.000527479338344 0.000734998733316 0.000325252585153 |
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