SAMBA-ilum 1.0.0.522__tar.gz → 1.0.0.523__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (66) hide show
  1. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/Hubbard_U_values.txt +2 -0
  5. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_a-scan +1 -2
  6. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_bader +2 -2
  7. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_bader.SO +1 -2
  8. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_bands +1 -2
  9. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_bands.SO +1 -2
  10. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_dos +2 -2
  11. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_dos.SO +1 -2
  12. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_relax +3 -2
  13. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_scf +2 -2
  14. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_scf.SO +1 -2
  15. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_xy-scan +3 -2
  16. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_xyz-scan +3 -2
  17. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_z-scan +3 -2
  18. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/make_files.py +21 -3
  19. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/setup.py +1 -1
  20. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/LICENSE.txt +0 -0
  21. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/README.md +0 -0
  22. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  23. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  24. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  25. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/SAMBA_ilum.egg-info/requires.txt +0 -0
  26. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  27. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/__init__.py +0 -0
  28. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/BZ_2D.py +0 -0
  29. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  30. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/a-scan.py +0 -0
  42. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/a-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/bader +0 -0
  44. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/bader_poscar.py +0 -0
  45. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/bader_update.py +0 -0
  46. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/cell_check.py +0 -0
  47. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/charge_transfer.py +0 -0
  48. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/chgsum.pl +0 -0
  49. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/contcar_update.py +0 -0
  50. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/data-base_json.py +0 -0
  51. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/data-base_union.py +0 -0
  52. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/energy_scan.py +0 -0
  53. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/hubbard_correction.py +0 -0
  54. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/job.py +0 -0
  55. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/kpoints.py +0 -0
  56. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/lattice_plot3d.py +0 -0
  57. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/output.py +0 -0
  58. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/potcar.py +0 -0
  59. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/vdW_DF.py +0 -0
  60. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/xy-scan.py +0 -0
  61. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/xy-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/xyz-scan.py +0 -0
  63. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/z-scan.py +0 -0
  65. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/samba_ilum/src/z-scan_analysis.py +0 -0
  66. {samba_ilum-1.0.0.522 → samba_ilum-1.0.0.523}/setup.cfg +0 -0
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.522
3
+ Version: 1.0.0.523
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.522
3
+ Version: 1.0.0.523
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
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  Author-email: augusto-lelis@outlook.com
@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
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  print(f'{dir_samba}')
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  #--------------------
18
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- version = '1.0.0.522'
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+ version = '1.0.0.523'
20
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21
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  print(" ")
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  print("=============================================================")
@@ -6,6 +6,8 @@ U_VALORES = {"Cr": 3.5, "Mn": 3.9, "Fe": 5.3, "Co": 3.3, "Ni": 6.2, "Cu": 4.0,
6
6
  "La": 6.0, "Ce": 5.0, "Nd": 5.0, "Sm": 5.0, "Eu": 5.0, "Gd": 5.0,
7
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  "Tb": 5.0, "Dy": 5.0, "Ho": 5.0, "Er": 5.0, "Tm": 5.0, "Yb": 5.0, "U": 4.0}
8
8
 
9
+
10
+
9
11
  LDAUL_VALORES = {"Cr": 2, "Mn": 2, "Fe": 2, "Co": 2, "Ni": 2, "Cu": 2,
10
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  "La": 3, "Ce": 3, "Nd": 3, "Sm": 3, "Eu": 3, "Gd": 3,
11
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  "Tb": 3, "Dy": 3, "Ho": 3, "Er": 3, "Tm": 3, "Yb": 3, "U": 3}
@@ -9,8 +9,7 @@ SIGMA = 0.001
9
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  NSW = 0
10
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  ISIF = 2
11
11
  IBRION = 2
12
- # LREAL = replace_lreal
13
- LREAL = Auto
12
+ LREAL = replace_lreal
14
13
  ENCUT = replace_encut
15
14
  IVDW = replace_vdW
16
15
  # vdW_DF
@@ -9,8 +9,7 @@ SIGMA = 0.001
9
9
  NSW = 0
10
10
  ISIF = 2
11
11
  IBRION = 2
12
- # LREAL = replace_lreal
13
- LREAL = Auto
12
+ LREAL = replace_lreal
14
13
  ENCUT = replace_encut
15
14
  IVDW = replace_vdW
16
15
  # AMIN = 0.01
@@ -19,6 +18,7 @@ IVDW = replace_vdW
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  # # LDIPOL = .TRUE.
20
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  # # IDIPOL = 3
21
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  # # DIPOL
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+ # MAGNETIC
22
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  # ALGO
23
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  LORBIT = 10
24
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  LAECHG=.TRUE.
@@ -8,8 +8,7 @@ SIGMA = 0.001
8
8
  NSW = 0
9
9
  ISIF = 2
10
10
  IBRION = 2
11
- # LREAL = replace_lreal
12
- LREAL = Auto
11
+ LREAL = replace_lreal
13
12
  ENCUT = replace_encut
14
13
  IVDW = replace_vdW
15
14
  # AMIN = 0.01
@@ -11,8 +11,7 @@ ISIF = 2
11
11
  IBRION = 2
12
12
  ICHARG = 11
13
13
  LCHARG = .FALSE.
14
- # LREAL = replace_lreal
15
- LREAL = Auto
14
+ LREAL = replace_lreal
16
15
  ENCUT = replace_encut
17
16
  IVDW = replace_vdW
18
17
  # AMIN = 0.01
@@ -10,8 +10,7 @@ ISIF = 2
10
10
  IBRION = 2
11
11
  ICHARG = 11
12
12
  LCHARG = .FALSE.
13
- # LREAL = replace_lreal
14
- LREAL = Auto
13
+ LREAL = replace_lreal
15
14
  ENCUT = replace_encut
16
15
  IVDW = replace_vdW
17
16
  # AMIN = 0.01
@@ -10,8 +10,7 @@ NEDOS = 3001
10
10
  NSW = 0
11
11
  ISIF = 2
12
12
  IBRION = 2
13
- # LREAL = replace_lreal
14
- LREAL = Auto
13
+ LREAL = replace_lreal
15
14
  ENCUT = replace_encut
16
15
  IVDW = replace_vdW
17
16
  # AMIN = 0.01
@@ -20,6 +19,7 @@ IVDW = replace_vdW
20
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  # LDIPOL = .TRUE.
21
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  # IDIPOL = 3
22
21
  # DIPOL
22
+ # MAGNETIC
23
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  # ALGO
24
24
  LORBIT = 11
25
25
  # NCORE
@@ -9,8 +9,7 @@ NEDOS = 3001
9
9
  NSW = 0
10
10
  ISIF = 2
11
11
  IBRION = 2
12
- # LREAL = replace_lreal
13
- LREAL = Auto
12
+ LREAL = replace_lreal
14
13
  ENCUT = replace_encut
15
14
  IVDW = replace_vdW
16
15
  # AMIN = 0.01
@@ -9,8 +9,7 @@ SIGMA = 0.001
9
9
  NSW = 201
10
10
  ISIF = 2
11
11
  IBRION = 2
12
- # LREAL = replace_lreal
13
- LREAL = Auto
12
+ LREAL = replace_lreal
14
13
  ENCUT = replace_encut
15
14
  IVDW = replace_vdW
16
15
  # vdW_DF
@@ -21,5 +20,7 @@ IVDW = replace_vdW
21
20
  # IDIPOL = 3
22
21
  # DIPOL
23
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  # ALGO
23
+ # LSORBIT = .TRUE.
24
+ # GGA_COMPAT = .FALSE.
24
25
  LORBIT = 10
25
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  # NCORE
@@ -9,8 +9,7 @@ SIGMA = 0.001
9
9
  NSW = 0
10
10
  ISIF = 2
11
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  IBRION = 2
12
- # LREAL = replace_lreal
13
- LREAL = Auto
12
+ LREAL = replace_lreal
14
13
  ENCUT = replace_encut
15
14
  IVDW = replace_vdW
16
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  # AMIN = 0.01
@@ -19,6 +18,7 @@ IVDW = replace_vdW
19
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  # LDIPOL = .TRUE.
20
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  # IDIPOL = 3
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  # DIPOL
21
+ # MAGNETIC
22
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  # ALGO
23
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  LORBIT = 10
24
24
  LVTOT = .TRUE.
@@ -8,8 +8,7 @@ SIGMA = 0.001
8
8
  NSW = 0
9
9
  ISIF = 2
10
10
  IBRION = 2
11
- # LREAL = replace_lreal
12
- LREAL = Auto
11
+ LREAL = replace_lreal
13
12
  ENCUT = replace_encut
14
13
  IVDW = replace_vdW
15
14
  # AMIN = 0.01
@@ -9,8 +9,7 @@ SIGMA = 0.001
9
9
  NSW = 0
10
10
  ISIF = 2
11
11
  IBRION = 2
12
- # LREAL = replace_lreal
13
- LREAL = Auto
12
+ LREAL = replace_lreal
14
13
  ENCUT = replace_encut
15
14
  IVDW = replace_vdW
16
15
  # vdW_DF
@@ -18,5 +17,7 @@ IVDW = replace_vdW
18
17
  # KSPACING
19
18
  # KGAMMA
20
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  # ALGO
20
+ # LSORBIT = .TRUE.
21
+ # GGA_COMPAT = .FALSE.
21
22
  LORBIT = 10
22
23
  # NCORE
@@ -9,8 +9,7 @@ SIGMA = 0.001
9
9
  NSW = 0
10
10
  ISIF = 2
11
11
  IBRION = 2
12
- # LREAL = replace_lreal
13
- LREAL = Auto
12
+ LREAL = replace_lreal
14
13
  ENCUT = replace_encut
15
14
  IVDW = replace_vdW
16
15
  # vdW_DF
@@ -18,5 +17,7 @@ IVDW = replace_vdW
18
17
  # KSPACING
19
18
  # KGAMMA
20
19
  # ALGO
20
+ # LSORBIT = .TRUE.
21
+ # GGA_COMPAT = .FALSE.
21
22
  LORBIT = 10
22
23
  # NCORE
@@ -9,8 +9,7 @@ SIGMA = 0.001
9
9
  NSW = 0
10
10
  ISIF = 2
11
11
  IBRION = 2
12
- # LREAL = replace_lreal
13
- LREAL = Auto
12
+ LREAL = replace_lreal
14
13
  ENCUT = replace_encut
15
14
  IVDW = replace_vdW
16
15
  # vdW_DF
@@ -18,5 +17,7 @@ IVDW = replace_vdW
18
17
  # KSPACING
19
18
  # KGAMMA
20
19
  # ALGO
20
+ # LSORBIT = .TRUE.
21
+ # GGA_COMPAT = .FALSE.
21
22
  LORBIT = 10
22
23
  # NCORE
@@ -504,6 +504,9 @@ for i in range(len(files)):
504
504
  if (vdWDF != 'none' and vdW == 0):
505
505
  shutil.copyfile(dir_inputs + '/vdw_kernel.bindat', dir_out + '/' + files[i] + '/' + task[j] + '/vdw_kernel.bindat')
506
506
  #--------------------------
507
+ magmom = ''
508
+ for ijk in range(len(VTemp2)): magmom += str(int(VTemp2[ijk])) + '*0 '
509
+ #--------------------------
507
510
  if (task[j][-3:] == '.SO'):
508
511
  magmom = ''
509
512
  for ijk in range(len(VTemp2)): magmom += str(int(VTemp2[ijk])*3) + '*0 '
@@ -535,10 +538,14 @@ for i in range(len(files)):
535
538
  #---------------------------------------------------------------------------------------
536
539
  if (vdWDF != 'none' and vdW == 0): content = content.replace('# vdW_DF', replace_vdW_DF)
537
540
  #---------------------------------------------------------------------------------------
538
- if (task[j][-3:] == '.SO'):
541
+ if ( (task[j][-3:] == '.SO') or (ispin == 2) ):
539
542
  if (magnet_mode == 'MAGMOM=0'): content = content.replace('# MAGNETIC', 'MAGMOM = ' + magmom)
540
543
  if (magnet_mode == 'NUPDOWN=0'): content = content.replace('# MAGNETIC', 'NUPDOWN = 0')
541
- #-----------------------------------------------------------------------------------------
544
+ #---------------
545
+ if (ispin == 1):
546
+ if (magnet_mode == 'MAGMOM=0'): content = content.replace('MAGNETIC', 'MAGMOM = ' + magmom)
547
+ if (magnet_mode == 'NUPDOWN=0'): content = content.replace('MAGNETIC', 'NUPDOWN = 0')
548
+ #---------------------------------------------------------------------------------------
542
549
  if (type_kpoints == 1):
543
550
  if (type_k_dens == 3):
544
551
  content = content.replace('# KSPACING', 'KSPACING = ' + str(k_dens))
@@ -569,6 +576,13 @@ for i in range(len(files)):
569
576
  files2 = list_folders(dir_out + '/' + files[i] + '/' + task[j])
570
577
  for k in range(len(files2)):
571
578
  if (files2[k] != 'Charge_transfer'):
579
+ #--------------------------------
580
+ poscar = open(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/POSCAR', 'r')
581
+ for ijk in range(7): VTemp3 = poscar.readline().split()
582
+ poscar.close()
583
+ #-------------
584
+ magmom = ''
585
+ for ijk in range(len(VTemp3)): magmom += str(int(VTemp3[ijk])) + '*0 '
572
586
  #--------------------------------
573
587
  if (task[j][-3:] == '.SO'):
574
588
  poscar = open(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/POSCAR', 'r')
@@ -615,9 +629,13 @@ for i in range(len(files)):
615
629
  #---------------------------------------------------------------------------------------
616
630
  if (vdWDF != 'none' and vdW == 0): content = content.replace('# vdW_DF', replace_vdW_DF)
617
631
  #---------------------------------------------------------------------------------------
618
- if (task[j][-3:] == '.SO'):
632
+ if ( (task[j][-3:] == '.SO') or (ispin == 2) ):
619
633
  if (magnet_mode == 'MAGMOM=0'): content = content.replace('# MAGNETIC', 'MAGMOM = ' + magmom)
620
634
  if (magnet_mode == 'NUPDOWN=0'): content = content.replace('# MAGNETIC', 'NUPDOWN = 0')
635
+ #---------------
636
+ if (ispin == 1):
637
+ if (magnet_mode == 'MAGMOM=0'): content = content.replace('MAGNETIC', 'MAGMOM = ' + magmom)
638
+ if (magnet_mode == 'NUPDOWN=0'): content = content.replace('MAGNETIC', 'NUPDOWN = 0')
621
639
  #---------------------------------------------------------
622
640
  if (type_kpoints == 1):
623
641
  if (type_k_dens == 3):
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.522",
9
+ version = "1.0.0.523",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
File without changes
File without changes