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abacus_fixer
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Format INPUT files in 01_PW: replace tabs with spaces and align parameters
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‎tests/01_PW/001_PW_UPF100_Al/INPUT‎

Lines changed: 16 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -1,27 +1,27 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation scf
3+
suffix autotest
4+
calculation scf
55

66
#nbands 8
7-
symmetry 1
8-
pseudo_dir ../../PP_ORB
7+
symmetry 1
8+
pseudo_dir ../../PP_ORB
99

1010
#Parameters (2.Iteration)
11-
ecutwfc 30
12-
scf_thr 1e-9
13-
scf_nmax 100
11+
ecutwfc 30
12+
scf_thr 1e-9
13+
scf_nmax 100
1414

1515
#Parameters (3.Basis)
16-
basis_type pw
17-
latname fcc
16+
basis_type pw
17+
latname fcc
1818

1919
#Parameters (4.Smearing)
20-
smearing_method gauss
21-
smearing_sigma 0.002
20+
smearing_method gauss
21+
smearing_sigma 0.002
2222

2323
#Parameters (5.Mixing)
24-
mixing_type broyden
25-
mixing_beta 0.7
26-
diago_smooth_ethr 1
27-
use_k_continuity 1
24+
mixing_type broyden
25+
mixing_beta 0.7
26+
diago_smooth_ethr 1
27+
use_k_continuity 1

‎tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT‎

Lines changed: 20 additions & 20 deletions
Original file line numberDiff line numberDiff line change
@@ -1,31 +1,31 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation scf
5-
init_wfc random
6-
symmetry 0
7-
latname bcc
8-
nspin 1
9-
pseudo_dir ../../PP_ORB
3+
suffix autotest
4+
calculation scf
5+
init_wfc random
6+
symmetry 0
7+
latname bcc
8+
nspin 1
9+
pseudo_dir ../../PP_ORB
1010

1111
#Parameters (2.Iteration)
12-
ecutwfc 10
13-
scf_thr 1e-9
14-
scf_nmax 100
12+
ecutwfc 10
13+
scf_thr 1e-9
14+
scf_nmax 100
1515

1616
#Parameters (3.Basis)
17-
basis_type pw
17+
basis_type pw
1818

1919
#Parameters (4.Smearing)
20-
smearing_method gaussian
21-
smearing_sigma 0.02
20+
smearing_method gaussian
21+
smearing_sigma 0.02
2222

2323
#parameters (5.Mixing)
24-
mixing_type broyden
25-
mixing_beta 0.7
26-
mixing_gg0 1.0
24+
mixing_type broyden
25+
mixing_beta 0.7
26+
mixing_gg0 1.0
2727

28-
cal_force 1
29-
cal_stress 1
28+
cal_force 1
29+
cal_stress 1
3030

31-
pw_seed 1
31+
pw_seed 1

‎tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT‎

Lines changed: 24 additions & 24 deletions
Original file line numberDiff line numberDiff line change
@@ -1,36 +1,36 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation scf
5-
symmetry 0
6-
latname bcc
7-
nspin 2
8-
pseudo_dir ../../PP_ORB
3+
suffix autotest
4+
calculation scf
5+
symmetry 0
6+
latname bcc
7+
nspin 2
8+
pseudo_dir ../../PP_ORB
99

1010
#Parameters (2.Iteration)
11-
ecutwfc 8
12-
ecutrho 35
13-
scf_thr 1e-9
14-
scf_nmax 50
11+
ecutwfc 8
12+
ecutrho 35
13+
scf_thr 1e-9
14+
scf_nmax 50
1515

1616
#Parameters (3.Basis)
17-
basis_type pw
17+
basis_type pw
1818

1919
#Parameters (4.Smearing)
20-
smearing_method gaussian
21-
smearing_sigma 0.02
20+
smearing_method gaussian
21+
smearing_sigma 0.02
2222

2323
#parameters (5.Mixing)
24-
mixing_type pulay
25-
mixing_beta 0.4
26-
mixing_beta_mag 0.4
27-
mixing_gg0 1.0
28-
mixing_gg0_mag 1.0
24+
mixing_type pulay
25+
mixing_beta 0.4
26+
mixing_beta_mag 0.4
27+
mixing_gg0 1.0
28+
mixing_gg0_mag 1.0
2929

30-
pseudo_mesh 1
31-
pseudo_rcut 10
30+
pseudo_mesh 1
31+
pseudo_rcut 10
3232

33-
cal_force 1
34-
cal_stress 1
33+
cal_force 1
34+
cal_stress 1
3535

36-
pw_seed 1
36+
pw_seed 1

‎tests/01_PW/004_PW_UPF201_Si/INPUT‎

Lines changed: 14 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -1,25 +1,25 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation scf
3+
suffix autotest
4+
calculation scf
55

6-
nbands 6
7-
symmetry 1
8-
pseudo_dir ../../PP_ORB
6+
nbands 6
7+
symmetry 1
8+
pseudo_dir ../../PP_ORB
99

1010
#Parameters (2.Iteration)
11-
ecutwfc 20
12-
scf_thr 1e-9
13-
scf_nmax 100
11+
ecutwfc 20
12+
scf_thr 1e-9
13+
scf_nmax 100
1414

1515

1616
#Parameters (3.Basis)
17-
basis_type pw
17+
basis_type pw
1818

1919
#Parameters (4.Smearing)
20-
smearing_method gauss
21-
smearing_sigma 0.002
20+
smearing_method gauss
21+
smearing_sigma 0.002
2222

2323
#Parameters (5.Mixing)
24-
mixing_type broyden
25-
mixing_beta 0.7
24+
mixing_type broyden
25+
mixing_beta 0.7

‎tests/01_PW/005_PW_UPF201_UPF100/INPUT‎

Lines changed: 12 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -1,22 +1,22 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation scf
3+
suffix autotest
4+
calculation scf
55

6-
nbands 8
7-
symmetry 1
8-
pseudo_dir ../../PP_ORB/
6+
nbands 8
7+
symmetry 1
8+
pseudo_dir ../../PP_ORB/
99

1010
#Parameters (2.Iteration)
11-
ecutwfc 20
11+
ecutwfc 20
1212

1313
#Parameters (3.Basis)
14-
basis_type pw
14+
basis_type pw
1515

1616
#Parameters (4.Smearing)
17-
smearing_method gauss
18-
smearing_sigma 0.0074
17+
smearing_method gauss
18+
smearing_sigma 0.0074
1919

2020
#Parameters (5.Mixing)
21-
mixing_type broyden
22-
mixing_beta 0.7
21+
mixing_type broyden
22+
mixing_beta 0.7

‎tests/01_PW/006_PW_UPF201_Eu/INPUT‎

Lines changed: 15 additions & 15 deletions
Original file line numberDiff line numberDiff line change
@@ -1,18 +1,18 @@
1-
INPUT_PARAMETERS
2-
suffix autotest
3-
calculation scf
4-
ntype 1
5-
nspin 1
6-
pseudo_dir ../../PP_ORB
7-
symmetry 1
8-
nbands 10
1+
INPUT_PARAMETERS
2+
suffix autotest
3+
calculation scf
4+
ntype 1
5+
nspin 1
6+
pseudo_dir ../../PP_ORB
7+
symmetry 1
8+
nbands 10
99

10-
ecutwfc 20
11-
scf_thr 1.0e-7 // about iteration
10+
ecutwfc 20
11+
scf_thr 1.0e-7 // about iteration
1212

13-
basis_type pw
14-
smearing_method gauss
15-
smearing_sigma 0.002
13+
basis_type pw
14+
smearing_method gauss
15+
smearing_sigma 0.002
1616

17-
mixing_type broyden // about charge mixing
18-
mixing_beta 0.7
17+
mixing_type broyden // about charge mixing
18+
mixing_beta 0.7

‎tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT‎

Lines changed: 26 additions & 26 deletions
Original file line numberDiff line numberDiff line change
@@ -1,39 +1,39 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation scf
5-
nbands 10
6-
symmetry 0
7-
latname bcc
8-
nspin 2
9-
pseudo_dir ../../PP_ORB
3+
suffix autotest
4+
calculation scf
5+
nbands 10
6+
symmetry 0
7+
latname bcc
8+
nspin 2
9+
pseudo_dir ../../PP_ORB
1010

1111
#Parameters (2.Iteration)
12-
ecutwfc 8
13-
ecutrho 60
14-
scf_thr 1e-9
15-
scf_nmax 100
12+
ecutwfc 8
13+
ecutrho 60
14+
scf_thr 1e-9
15+
scf_nmax 100
1616

1717
#Parameters (3.Basis)
18-
basis_type pw
18+
basis_type pw
1919

2020
#Parameters (4.Smearing)
21-
smearing_method gaussian
22-
smearing_sigma 0.02
21+
smearing_method gaussian
22+
smearing_sigma 0.02
2323

2424
#parameters (5.Mixing)
25-
mixing_type pulay
26-
mixing_beta 0.4
27-
mixing_beta_mag 0.4
28-
mixing_gg0 1.0
29-
mixing_gg0_mag 1.0
25+
mixing_type pulay
26+
mixing_beta 0.4
27+
mixing_beta_mag 0.4
28+
mixing_gg0 1.0
29+
mixing_gg0_mag 1.0
3030

31-
pseudo_mesh 1
32-
pseudo_rcut 10
31+
pseudo_mesh 1
32+
pseudo_rcut 10
3333

34-
cal_force 1
35-
cal_stress 1
34+
cal_force 1
35+
cal_stress 1
3636

37-
kpar 3
37+
kpar 3
3838

39-
pw_seed 1
39+
pw_seed 1

‎tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT‎

Lines changed: 21 additions & 21 deletions
Original file line numberDiff line numberDiff line change
@@ -1,32 +1,32 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation scf
5-
nbands 12
6-
symmetry 1
7-
latname fcc
8-
pseudo_dir ../../PP_ORB
9-
pw_seed 1
3+
suffix autotest
4+
calculation scf
5+
nbands 12
6+
symmetry 1
7+
latname fcc
8+
pseudo_dir ../../PP_ORB
9+
pw_seed 1
1010

1111
#Parameters (2.Iteration)
12-
ecutwfc 5
13-
ecutrho 100
14-
scf_thr 1e-9
15-
scf_nmax 100
12+
ecutwfc 5
13+
ecutrho 100
14+
scf_thr 1e-9
15+
scf_nmax 100
1616

1717
#Parameters (3.Basis)
18-
basis_type pw
18+
basis_type pw
1919

2020
#Parameters (4.Smearing)
21-
smearing_method gaussian
22-
smearing_sigma 0.02
21+
smearing_method gaussian
22+
smearing_sigma 0.02
2323

2424
#parameters (5.Mixing)
25-
mixing_type pulay
26-
mixing_beta 0.4
25+
mixing_type pulay
26+
mixing_beta 0.4
2727

28-
pseudo_mesh 1
29-
pseudo_rcut 10
28+
pseudo_mesh 1
29+
pseudo_rcut 10
3030

31-
cal_force 1
32-
cal_stress 1
31+
cal_force 1
32+
cal_stress 1

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