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Format INPUT files in 02_NAO_Gamma: replace tabs with spaces and align parameters
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‎tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT‎

Lines changed: 20 additions & 20 deletions
Original file line numberDiff line numberDiff line change
@@ -1,33 +1,33 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation relax
3+
suffix autotest
4+
calculation relax
55

6-
nbands 4
7-
symmetry 1
8-
pseudo_dir ../../PP_ORB
9-
orbital_dir ../../PP_ORB
6+
nbands 4
7+
symmetry 1
8+
pseudo_dir ../../PP_ORB
9+
orbital_dir ../../PP_ORB
1010

1111
#Parameters (2.Iteration)
12-
ecutwfc 20
13-
scf_thr 1e-9
14-
scf_nmax 100
12+
ecutwfc 20
13+
scf_thr 1e-9
14+
scf_nmax 100
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1616
#Parameters (3.Relaxation)
17-
relax_nmax 2
18-
cal_force 1
19-
force_thr_ev 0.01
20-
relax_method bfgs 2
17+
relax_nmax 2
18+
cal_force 1
19+
force_thr_ev 0.01
20+
relax_method bfgs 2
2121

2222
#Parameters (4.Basis)
23-
basis_type lcao
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basis_type lcao
2424

2525
#Parameters (5.Smearing)
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smearing_method fixed
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smearing_method fixed
2727

2828
#Parameters (6.Mixing)
29-
mixing_type broyden
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mixing_beta 0.5
29+
mixing_type broyden
30+
mixing_beta 0.5
3131

32-
gamma_only 1
33-
out_wfc_lcao 1
32+
gamma_only 1
33+
out_wfc_lcao 1

‎tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT‎

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Original file line numberDiff line numberDiff line change
@@ -1,34 +1,34 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation relax
5-
nspin 2
3+
suffix autotest
4+
calculation relax
5+
nspin 2
66

7-
nbands 6
8-
symmetry 1
9-
pseudo_dir ../../PP_ORB
10-
orbital_dir ../../PP_ORB
7+
nbands 6
8+
symmetry 1
9+
pseudo_dir ../../PP_ORB
10+
orbital_dir ../../PP_ORB
1111

1212
#Parameters (2.Iteration)
13-
ecutwfc 20
14-
scf_thr 1e-9
15-
scf_nmax 100
13+
ecutwfc 20
14+
scf_thr 1e-9
15+
scf_nmax 100
1616

1717
#Parameters (3.Relaxation)
18-
relax_nmax 2
19-
cal_force 1
20-
force_thr_ev 0.01
21-
relax_method bfgs 2
18+
relax_nmax 2
19+
cal_force 1
20+
force_thr_ev 0.01
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relax_method bfgs 2
2222

2323
#Parameters (4.Basis)
24-
basis_type lcao
24+
basis_type lcao
2525

2626
#Parameters (5.Smearing)
27-
smearing_method fixed
27+
smearing_method fixed
2828

2929
#Parameters (6.Mixing)
30-
mixing_type broyden
31-
mixing_beta 0.5
30+
mixing_type broyden
31+
mixing_beta 0.5
3232

33-
gamma_only 1
34-
out_wfc_lcao 1
33+
gamma_only 1
34+
out_wfc_lcao 1

‎tests/02_NAO_Gamma/012_NO_GO_MD_OW/INPUT‎

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Original file line numberDiff line numberDiff line change
@@ -1,32 +1,32 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (General)
3-
suffix autotest
4-
nbands 6
5-
calculation md
6-
basis_type lcao
7-
gamma_only 1
8-
out_wfc_lcao 1
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suffix autotest
4+
nbands 6
5+
calculation md
6+
basis_type lcao
7+
gamma_only 1
8+
out_wfc_lcao 1
99

1010
#Parameters (Accuracy)
11-
ecutwfc 10
12-
scf_nmax 50
13-
scf_thr 1.0e-6
11+
ecutwfc 10
12+
scf_nmax 50
13+
scf_thr 1.0e-6
1414

15-
cal_stress 1
16-
stress_thr 1e-6
17-
cal_force 1
18-
force_thr_ev 1.0e-3
15+
cal_stress 1
16+
stress_thr 1e-6
17+
cal_force 1
18+
force_thr_ev 1.0e-3
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20-
mixing_type broyden
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mixing_beta 0.7
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mixing_type broyden
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mixing_beta 0.7
2222

23-
md_nstep 2
24-
md_tchain 4
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md_tfirst 10
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md_tfreq 0.1
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init_vel 1
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md_nstep 2
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md_tchain 4
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md_tfirst 10
26+
md_tfreq 0.1
27+
init_vel 1
2828

29-
chg_extrap first-order
29+
chg_extrap first-order
3030

31-
pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB

‎tests/02_NAO_Gamma/013_NO_GO_MD_OW2/INPUT‎

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Original file line numberDiff line numberDiff line change
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1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (General)
3-
suffix autotest
4-
nbands 6
5-
calculation md
6-
basis_type lcao
7-
gamma_only 1
8-
nspin 2
9-
out_wfc_lcao 1
3+
suffix autotest
4+
nbands 6
5+
calculation md
6+
basis_type lcao
7+
gamma_only 1
8+
nspin 2
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out_wfc_lcao 1
1010

1111
#Parameters (Accuracy)
12-
ecutwfc 10
13-
scf_nmax 50
14-
scf_thr 1.0e-6
12+
ecutwfc 10
13+
scf_nmax 50
14+
scf_thr 1.0e-6
1515

16-
cal_stress 1
17-
stress_thr 1e-6
18-
cal_force 1
19-
force_thr_ev 1.0e-3
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cal_stress 1
17+
stress_thr 1e-6
18+
cal_force 1
19+
force_thr_ev 1.0e-3
2020

21-
mixing_type broyden
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mixing_beta 0.7
21+
mixing_type broyden
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mixing_beta 0.7
2323

24-
md_nstep 2
25-
md_tchain 4
26-
md_tfirst 10
27-
md_tfreq 0.1
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init_vel 1
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md_nstep 2
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md_tchain 4
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md_tfirst 10
27+
md_tfreq 0.1
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init_vel 1
2929

30-
chg_extrap first-order
30+
chg_extrap first-order
3131

32-
pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB

‎tests/02_NAO_Gamma/get_pchg/INPUT‎

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@@ -1,19 +1,19 @@
1-
INPUT_PARAMETERS
2-
basis_type lcao
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nspin 1
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gamma_only 1
5-
calculation get_pchg
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INPUT_PARAMETERS
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basis_type lcao
3+
nspin 1
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gamma_only 1
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calculation get_pchg
66

7-
nbands 4
8-
latname sc
9-
ecutwfc 25.0
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scf_thr 1e-10
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nbands 4
8+
latname sc
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ecutwfc 25.0
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scf_thr 1e-10
1111

12-
suffix autotest
13-
stru_file STRU
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kpoint_file KPT
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read_file_dir ./
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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suffix autotest
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stru_file STRU
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kpoint_file KPT
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read_file_dir ./
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
1818

19-
out_pchg 4*1
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out_pchg 4*1

‎tests/02_NAO_Gamma/get_wf_spin2/INPUT‎

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INPUT_PARAMETERS
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suffix autotest
3-
calculation get_wf
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out_wfc_norm 1 3*0
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out_wfc_re_im 0 1 2*0
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nbands 4
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latname sc
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stru_file STRU
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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ecutwfc 25.0 # Rydberg
12-
basis_type lcao
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scf_thr 1e-7
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gamma_only 1
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nspin 2
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read_file_dir ./
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INPUT_PARAMETERS
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suffix autotest
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calculation get_wf
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out_wfc_norm 1 3*0
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out_wfc_re_im 0 1 2*0
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nbands 4
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latname sc
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stru_file STRU
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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ecutwfc 25.0 # Rydberg
12+
basis_type lcao
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scf_thr 1e-7
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gamma_only 1
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nspin 2
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read_file_dir ./
1717

18-
bx 2
19-
by 2
20-
bz 2
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bx 2
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by 2
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bz 2
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#---------------------------------
2323
# this line if for generting wave

‎tests/02_NAO_Gamma/md_msst/INPUT‎

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1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (General)
3-
suffix autotest
4-
pseudo_dir ../../PP_ORB
5-
orbital_dir ../../PP_ORB
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suffix autotest
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pseudo_dir ../../PP_ORB
5+
orbital_dir ../../PP_ORB
66

7-
nbands 8
8-
calculation md
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read_file_dir ./
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nbands 8
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calculation md
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read_file_dir ./
1010

1111
#Parameters (Accuracy)
12-
ecutwfc 20
13-
scf_nmax 20
12+
ecutwfc 20
13+
scf_nmax 20
1414

15-
scf_thr 1E-7
16-
basis_type lcao
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md_nstep 3
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scf_thr 1E-7
16+
basis_type lcao
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md_nstep 3
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19-
smearing_method gauss
20-
smearing_sigma 0.01
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smearing_method gauss
20+
smearing_sigma 0.01
2121

22-
cal_stress 1
23-
cal_force 1
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cal_stress 1
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cal_force 1
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25-
ks_solver scalapack_gvx
26-
mixing_type broyden
27-
mixing_beta 0.3
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ks_solver scalapack_gvx
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mixing_type broyden
27+
mixing_beta 0.3
2828

29-
md_type msst
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md_tfirst 10
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md_dt 1
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md_restart 0
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init_vel 1
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msst_qmass 1
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msst_vel 10
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md_type msst
30+
md_tfirst 10
31+
md_dt 1
32+
md_restart 0
33+
init_vel 1
34+
msst_qmass 1
35+
msst_vel 10
3636

37-
gamma_only 1
37+
gamma_only 1

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