vasputils 0.0.0

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 (209) hide show
  1. data/.document +5 -0
  2. data/Gemfile +18 -0
  3. data/LICENSE.txt +20 -0
  4. data/README.rdoc +19 -0
  5. data/Rakefile +54 -0
  6. data/VERSION +1 -0
  7. data/bin/addVolumeToten.rb +19 -0
  8. data/bin/latticeconstants +14 -0
  9. data/bin/lsvaspdir +60 -0
  10. data/bin/lsvaspseries +95 -0
  11. data/bin/repeatvasp +47 -0
  12. data/bin/symposcar +154 -0
  13. data/lib/vasputils/calcinspector.rb +24 -0
  14. data/lib/vasputils/calcrepeater.rb +27 -0
  15. data/lib/vasputils/calcseries.rb +98 -0
  16. data/lib/vasputils/incar.rb +55 -0
  17. data/lib/vasputils/kpoints.rb +41 -0
  18. data/lib/vasputils/outcar.rb +59 -0
  19. data/lib/vasputils/poscar.rb +168 -0
  20. data/lib/vasputils/potcar.rb +18 -0
  21. data/lib/vasputils/vaspdir.rb +278 -0
  22. data/lib/vasputils.rb +0 -0
  23. data/test/calcseries/dup_finished/try00/CONTCAR +17 -0
  24. data/test/calcseries/dup_finished/try00/INCAR +28 -0
  25. data/test/calcseries/dup_finished/try00/KPOINTS +6 -0
  26. data/test/calcseries/dup_finished/try00/OUTCAR +28 -0
  27. data/test/calcseries/dup_finished/try00/POSCAR +12 -0
  28. data/test/calcseries/dup_finished/try00/POTCAR +2 -0
  29. data/test/calcseries/dup_finished/try00/lock +0 -0
  30. data/test/calcseries/dup_finished/try01/CONTCAR +17 -0
  31. data/test/calcseries/dup_finished/try01/INCAR +28 -0
  32. data/test/calcseries/dup_finished/try01/KPOINTS +6 -0
  33. data/test/calcseries/dup_finished/try01/OUTCAR +28 -0
  34. data/test/calcseries/dup_finished/try01/POSCAR +12 -0
  35. data/test/calcseries/dup_finished/try01/POTCAR +2 -0
  36. data/test/calcseries/dup_finished/try01/lock +0 -0
  37. data/test/calcseries/normal_finished/try00/CONTCAR +17 -0
  38. data/test/calcseries/normal_finished/try00/INCAR +28 -0
  39. data/test/calcseries/normal_finished/try00/KPOINTS +6 -0
  40. data/test/calcseries/normal_finished/try00/OUTCAR +40 -0
  41. data/test/calcseries/normal_finished/try00/POSCAR +12 -0
  42. data/test/calcseries/normal_finished/try00/POTCAR +2 -0
  43. data/test/calcseries/normal_finished/try00/lock +0 -0
  44. data/test/calcseries/normal_finished/try01/CONTCAR +17 -0
  45. data/test/calcseries/normal_finished/try01/INCAR +28 -0
  46. data/test/calcseries/normal_finished/try01/KPOINTS +6 -0
  47. data/test/calcseries/normal_finished/try01/OUTCAR +33 -0
  48. data/test/calcseries/normal_finished/try01/POSCAR +12 -0
  49. data/test/calcseries/normal_finished/try01/POTCAR +2 -0
  50. data/test/calcseries/normal_finished/try01/lock +0 -0
  51. data/test/calcseries/not_finished/try00/CONTCAR +17 -0
  52. data/test/calcseries/not_finished/try00/INCAR +28 -0
  53. data/test/calcseries/not_finished/try00/KPOINTS +6 -0
  54. data/test/calcseries/not_finished/try00/OUTCAR +38 -0
  55. data/test/calcseries/not_finished/try00/POSCAR +12 -0
  56. data/test/calcseries/not_finished/try00/POTCAR +2 -0
  57. data/test/calcseries/not_finished/try00/lock +0 -0
  58. data/test/helper.rb +17 -0
  59. data/test/incar/INCAR.00 +35 -0
  60. data/test/incar/INCAR.01 +28 -0
  61. data/test/kpoints/g123-456 +6 -0
  62. data/test/kpoints/m123-456 +6 -0
  63. data/test/outcar/01-03-INT.OUTCAR +619 -0
  64. data/test/outcar/01-13-FIN.OUTCAR +1436 -0
  65. data/test/outcar/02-05-FIN.OUTCAR +2025 -0
  66. data/test/outcar/03-05-FIN.OUTCAR +2602 -0
  67. data/test/outcar/10-01-FIN.OUTCAR +437 -0
  68. data/test/poscar/NOT_POSCAR +0 -0
  69. data/test/poscar/POSCAR.00 +10 -0
  70. data/test/poscar/POSCAR.01 +12 -0
  71. data/test/poscarparser/POSCAR.00 +10 -0
  72. data/test/poscarparser/POSCAR.01 +12 -0
  73. data/test/potcar/POTCAR +5279 -0
  74. data/test/potcar/POTCAR.allElement +165 -0
  75. data/test/potcar/POTCAR.dummy +3 -0
  76. data/test/repeatVasp/Iter2-Nsw2.00/INCAR +35 -0
  77. data/test/repeatVasp/Iter2-Nsw2.00/KPOINTS +6 -0
  78. data/test/repeatVasp/Iter2-Nsw2.00/POSCAR +12 -0
  79. data/test/repeatVasp/Iter2-Nsw2.00/POTCAR +3151 -0
  80. data/test/repeatVasp/test.sh +3 -0
  81. data/test/test_calcinspector.rb +53 -0
  82. data/test/test_calcrepeater.rb +69 -0
  83. data/test/test_calcseries.rb +77 -0
  84. data/test/test_incar.rb +126 -0
  85. data/test/test_kpoints.rb +110 -0
  86. data/test/test_outcar.rb +162 -0
  87. data/test/test_poscar.rb +209 -0
  88. data/test/test_potcar.rb +65 -0
  89. data/test/test_vaspdir.rb +253 -0
  90. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  91. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR +27 -0
  92. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  93. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  94. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  95. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  96. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock +0 -0
  97. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  98. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR +28 -0
  99. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  100. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  101. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  102. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  103. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock +0 -0
  104. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR +17 -0
  105. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR +28 -0
  106. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS +6 -0
  107. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR +1436 -0
  108. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR +12 -0
  109. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR +3151 -0
  110. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock +0 -0
  111. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR +17 -0
  112. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR +28 -0
  113. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS +6 -0
  114. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR +1436 -0
  115. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR +12 -0
  116. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR +3151 -0
  117. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock +0 -0
  118. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR +17 -0
  119. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR +28 -0
  120. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS +6 -0
  121. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR +2602 -0
  122. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR +12 -0
  123. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR +3151 -0
  124. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock +0 -0
  125. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  126. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR +28 -0
  127. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  128. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  129. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  130. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  131. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock +0 -0
  132. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR +17 -0
  133. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR +28 -0
  134. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS +6 -0
  135. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR +1436 -0
  136. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR +12 -0
  137. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR +3151 -0
  138. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock +0 -0
  139. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR +17 -0
  140. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR +28 -0
  141. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS +6 -0
  142. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR +2025 -0
  143. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR +12 -0
  144. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR +3151 -0
  145. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock +0 -0
  146. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR +0 -0
  147. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR +28 -0
  148. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS +6 -0
  149. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR +619 -0
  150. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR +12 -0
  151. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR +3151 -0
  152. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock +0 -0
  153. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR +17 -0
  154. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR +28 -0
  155. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS +6 -0
  156. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR +2602 -0
  157. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR +12 -0
  158. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR +3151 -0
  159. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock +0 -0
  160. data/test/vaspdir/PI/INCAR +28 -0
  161. data/test/vaspdir/PI/KPOINTS +5 -0
  162. data/test/vaspdir/PI/PI12345 +0 -0
  163. data/test/vaspdir/PI/POSCAR +57 -0
  164. data/test/vaspdir/PI/POTCAR +698 -0
  165. data/test/vaspdir/lack-INCAR/KPOINTS +5 -0
  166. data/test/vaspdir/lack-INCAR/POSCAR +57 -0
  167. data/test/vaspdir/lack-INCAR/POTCAR +698 -0
  168. data/test/vaspdir/lack-KPOINTS/INCAR +28 -0
  169. data/test/vaspdir/lack-KPOINTS/POSCAR +57 -0
  170. data/test/vaspdir/lack-KPOINTS/POTCAR +698 -0
  171. data/test/vaspdir/lack-POSCAR/INCAR +28 -0
  172. data/test/vaspdir/lack-POSCAR/KPOINTS +5 -0
  173. data/test/vaspdir/lack-POSCAR/POTCAR +698 -0
  174. data/test/vaspdir/lack-POTCAR/INCAR +28 -0
  175. data/test/vaspdir/lack-POTCAR/KPOINTS +5 -0
  176. data/test/vaspdir/lack-POTCAR/POSCAR +57 -0
  177. data/test/vaspdir/lock/INCAR +28 -0
  178. data/test/vaspdir/lock/KPOINTS +5 -0
  179. data/test/vaspdir/lock/POSCAR +57 -0
  180. data/test/vaspdir/lock/POTCAR +698 -0
  181. data/test/vaspdir/lock/lock +0 -0
  182. data/test/vaspdir/lock-PI/INCAR +28 -0
  183. data/test/vaspdir/lock-PI/KPOINTS +5 -0
  184. data/test/vaspdir/lock-PI/PI12345 +0 -0
  185. data/test/vaspdir/lock-PI/POSCAR +57 -0
  186. data/test/vaspdir/lock-PI/POTCAR +698 -0
  187. data/test/vaspdir/lock-PI/lock +0 -0
  188. data/test/vaspdir/next-try00/CONTCAR +17 -0
  189. data/test/vaspdir/next-try00/INCAR +28 -0
  190. data/test/vaspdir/next-try00/KPOINTS +6 -0
  191. data/test/vaspdir/next-try00/OUTCAR +2025 -0
  192. data/test/vaspdir/next-try00/POSCAR +12 -0
  193. data/test/vaspdir/next-try00/POTCAR +3151 -0
  194. data/test/vaspdir/next-try00/lock +0 -0
  195. data/test/vaspdir/not-yet-ISIF2/INCAR +28 -0
  196. data/test/vaspdir/not-yet-ISIF2/KPOINTS +5 -0
  197. data/test/vaspdir/not-yet-ISIF2/PI17489 +2 -0
  198. data/test/vaspdir/not-yet-ISIF2/PI17736 +2 -0
  199. data/test/vaspdir/not-yet-ISIF2/PI1858 +2 -0
  200. data/test/vaspdir/not-yet-ISIF2/PI1866 +2 -0
  201. data/test/vaspdir/not-yet-ISIF2/PI2059 +2 -0
  202. data/test/vaspdir/not-yet-ISIF2/POSCAR +57 -0
  203. data/test/vaspdir/not-yet-ISIF2/POTCAR +698 -0
  204. data/test/vaspdir/not-yet-ISIF3/INCAR +28 -0
  205. data/test/vaspdir/not-yet-ISIF3/KPOINTS +5 -0
  206. data/test/vaspdir/not-yet-ISIF3/POSCAR +57 -0
  207. data/test/vaspdir/not-yet-ISIF3/POTCAR +698 -0
  208. data/vasputils.gemspec +272 -0
  209. metadata +409 -0
data/test/potcar/POTCAR.allElement ADDED
@@ -0,0 +1,165 @@
1
+ VRHFIN =Ac:
2
+ VRHFIN =Ac:
3
+ VRHFIN =Ag : s1 d10
4
+ VRHFIN =Al: s2p1
5
+ VRHFIN =Al: s2p1
6
+ VRHFIN =Ar: s2p6
7
+ VRHFIN =As: s2p3
8
+ VRHFIN =Au: s1d10
9
+ VRHFIN =B: s2p1
10
+ VRHFIN =B: s2p1
11
+ VRHFIN =B: s2p1
12
+ VRHFIN =Ba: 5s5p6s
13
+ VRHFIN =Be: s2p0
14
+ VRHFIN =Be: s2p0
15
+ VRHFIN =Bi:
16
+ VRHFIN =Bi:
17
+ VRHFIN =Br: s2p5
18
+ VRHFIN =C: s2p2
19
+ VRHFIN =C: s2p2
20
+ VRHFIN =C: s2p2
21
+ VRHFIN =Ca: p6s2d0.01
22
+ VRHFIN =Ca: 3s3p4s
23
+ VRHFIN =Cd : s2 d10
24
+ VRHFIN =Ce : [core=Xe4] s2d1f1
25
+ VRHFIN =Ce : [core=Xe4] s2d1f1
26
+ VRHFIN =Cl: s2p5
27
+ VRHFIN =Cl: s2p5
28
+ VRHFIN =Co: d8 s1
29
+ VRHFIN =Cr : d5 s1
30
+ VRHFIN =Cr : p6d5s1
31
+ VRHFIN =Cs: 5s5p6s
32
+ VRHFIN =Cu: d10 p1
33
+ VRHFIN =Cu: d10 p1
34
+ VRHFIN =Dy : [core=Xe4]
35
+ VRHFIN =Er : [core=Xe4]
36
+ VRHFIN =Er : [core=Xe4]
37
+ VRHFIN =Eu : [core=Kr4d]
38
+ VRHFIN =Eu : [core=Kr4d]
39
+ VRHFIN =F: s2p5
40
+ VRHFIN =F: s2p5
41
+ VRHFIN =F: s2p5
42
+ VRHFIN =Fe: d7 s1
43
+ VRHFIN =Fe: 3pd7s1
44
+ VRHFIN =Ga: s2p1
45
+ VRHFIN =Ga: s2p1
46
+ VRHFIN =Ga: s2p1
47
+ VRHFIN =Gd : [core=Xe4]
48
+ VRHFIN =Gd : [core=Xe4]
49
+ VRHFIN =Ge: s2p2
50
+ VRHFIN =Ge: 3d4s4p
51
+ VRHFIN =Ge: 3d4s4p
52
+ VRHFIN =H: Z=1/2 to saturate dangling bonds
53
+ VRHFIN =H: Z=3/4 to saturate III/V dangling bond
54
+ VRHFIN =H: ultrasoft test
55
+ VRHFIN =H: Z=3/2 to saturate dangling bonds
56
+ VRHFIN =H: ultrasoft test
57
+ VRHFIN =H: ultrasoft test
58
+ VRHFIN =He: 1s
59
+ VRHFIN =Hf: 6s5d
60
+ VRHFIN =Hf: 5p6s5d
61
+ VRHFIN =Hg: 10s 2d fine mesh 91
62
+ VRHFIN =Ho : [core=Xe4]
63
+ VRHFIN =I : s2p5
64
+ VRHFIN =In: s2p1
65
+ VRHFIN =In: s2p1
66
+ VRHFIN =Ir: s1d8
67
+ VRHFIN =K: p6s1
68
+ VRHFIN =K: 3s3p4s
69
+ VRHFIN =Kr: s2p6
70
+ VRHFIN =La : [core=Kr4d]
71
+ VRHFIN =La : 4p5s26d1
72
+ VRHFIN =Li: s1p0
73
+ VRHFIN =Li: 1s2s2p
74
+ VRHFIN =Lu : [core=Xe4]
75
+ VRHFIN =Lu : [core=Xe4]
76
+ VRHFIN =Mg: s2p0
77
+ VRHFIN =Mg: p6s2
78
+ VRHFIN =Mn: d6 s1
79
+ VRHFIN =Mn: 3p4s3d
80
+ VRHFIN =Mo: 4p5s4d
81
+ VRHFIN =Mo: 4p5s4d
82
+ VRHFIN =N: s2p3
83
+ VRHFIN =N: s2p3
84
+ VRHFIN =N: s2p3
85
+ VRHFIN =Na: s1p0
86
+ VRHFIN =Na: p6s1
87
+ VRHFIN =Na: s1p0
88
+ VRHFIN =Nb: 4p5s4d
89
+ VRHFIN =Nb: 4p5s4d
90
+ VRHFIN =Nd : [core=Xe4]
91
+ VRHFIN =Nd : [core=Xe4]
92
+ VRHFIN =Ne: s2p6
93
+ VRHFIN =Ni:
94
+ VRHFIN =Ni:
95
+ VRHFIN =Np: [Xe,5d,4f]
96
+ VRHFIN =Np: [Xe,5d,4f]
97
+ VRHFIN =O: s2p4
98
+ VRHFIN =O: s2p4
99
+ VRHFIN =O: s2p4
100
+ VRHFIN =Os: 6s5d
101
+ VRHFIN =Os: 5p6s5d
102
+ VRHFIN =P : s2p3
103
+ VRHFIN =P : s2p3
104
+ VRHFIN =Pa: [Xe,5d,4f]
105
+ VRHFIN =Pa: [Xe,5d,4f]
106
+ VRHFIN =Pb:
107
+ VRHFIN =Pb:
108
+ VRHFIN =Pd : s1 d9
109
+ VRHFIN =Pd: 4p5s4d
110
+ VRHFIN =Pm : [core=Xe4]
111
+ VRHFIN =Pm : [core=Xe4]
112
+ VRHFIN =Pr : [core=Xe4]
113
+ VRHFIN =Pr : [core=Xe4]
114
+ VRHFIN =Pt: s1d9
115
+ VRHFIN =Pu: [Xe,5d,4f]
116
+ VRHFIN =Pu: [Xe,5d,4f]
117
+ VRHFIN =Rb: p6s1
118
+ VRHFIN =Rb: 4s4p5s
119
+ VRHFIN =Re: 5p6s5d
120
+ VRHFIN =Re: 5p6s5d
121
+ VRHFIN =Rh: s1 d8
122
+ VRHFIN =Rh: 4p5s4d
123
+ VRHFIN =Ru: s1 d7
124
+ VRHFIN =Ru: 4p5s4d
125
+ VRHFIN =S : s2p4
126
+ VRHFIN =S : s2p4
127
+ VRHFIN =Sb: s2p3
128
+ VRHFIN =Sc: 3p4s3d
129
+ VRHFIN =Se: s2p4
130
+ VRHFIN =Si: s2p2
131
+ VRHFIN =Si: s2p2
132
+ VRHFIN =Sm : [core=Xe4]
133
+ VRHFIN =Sm : [core=Xe4]
134
+ VRHFIN =Sn: s2p2
135
+ VRHFIN =Sn: s2p2
136
+ VRHFIN =Sr: 4s4p5s
137
+ VRHFIN =Ta: 6s5d
138
+ VRHFIN =Ta: 5p6s5d
139
+ VRHFIN =Tb : [core=Xe4]
140
+ VRHFIN =Tc: 4p5s4d
141
+ VRHFIN =Tc: 4p5s4d
142
+ VRHFIN =Te: s2p4
143
+ VRHFIN =Th: [Xe,5d,4f]
144
+ VRHFIN =Th: [Xe,5d,4f]
145
+ VRHFIN =Ti: d3 s1
146
+ VRHFIN =Ti: d3 s1
147
+ VRHFIN =Ti: 3p4s3d
148
+ VRHFIN =Tl:
149
+ VRHFIN =Tl:
150
+ VRHFIN =Tm : [core=Xe4]
151
+ VRHFIN =Tm : [core=Xe4]
152
+ VRHFIN =U: [Xe,5d,4f]
153
+ VRHFIN =U: [Xe,5d,4f]
154
+ VRHFIN =V: p6 d4 s1
155
+ VRHFIN =V: p6 d4 s1
156
+ VRHFIN =V: p6 d4 s1
157
+ VRHFIN =W : 6s5d
158
+ VRHFIN =W : 5p6s5d
159
+ VRHFIN =X : s2p6
160
+ VRHFIN =Y: 4s4p5s4d
161
+ VRHFIN =Yb : [core=Xe4]
162
+ VRHFIN =Yb : [core=Xe4]
163
+ VRHFIN =Zn: d10 p2
164
+ VRHFIN =Zr: 5s4d5p
165
+ VRHFIN =Zr: 4s4p5s4d
data/test/potcar/POTCAR.dummy ADDED
@@ -0,0 +1,3 @@
1
+ VRHFIN =Li: s1p0
2
+ VRHFIN =Ge: s2p2
3
+ VRHFIN =O: s2p4
data/test/repeatVasp/Iter2-Nsw2.00/INCAR ADDED
@@ -0,0 +1,35 @@
1
+ # SCF input for VASP
2
+ # Note that VASP uses the FIRST occurence of a keyword
3
+ # if single point calc, IBRION = -1, NSW = 0, and comment out ISIF
4
+
5
+ SYSTEM = Untitled (VASP)
6
+ PREC = High
7
+ IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
8
+ NSW = 2 #maximum number of ionic steps
9
+ ISIF = 3
10
+ # relaxIon cellShape cellVolume
11
+ #ISIF 0 yes no no not calclate stress tensor
12
+ #ISIF 2 yes no no calclate stress tensor
13
+ #ISIF 3 yes yes yes
14
+ #ISIF 7 no no no
15
+ ENCUT = 400
16
+ NELM = 60 #maximum number of electronic steps
17
+ NELMIN = 2 #minimum number of electronic steps
18
+ EDIFF = 1.0e-05
19
+ EDIFFG = -0.02
20
+ VOSKOWN = 1
21
+ NBLOCK = 1
22
+ ISPIN = 1 #1:non spin polarized, 2:spin polarized
23
+ INIWAV = 1
24
+ ISTART = 1
25
+ ICHARG = 1
26
+ LWAVE = .TRUE.
27
+ LCHARG = .TRUE.
28
+ ISMEAR = 0
29
+ SIGMA = 0.1
30
+ IALGO = 38 #38:KosugiAlgorithm, 48:RMM-DIIS
31
+ #LREAL = .FALSE.
32
+ LREAL = Auto #fast & not accurate
33
+ NGX = 36
34
+ NGY = 36
35
+ NGZ = 42
data/test/repeatVasp/Iter2-Nsw2.00/KPOINTS ADDED
@@ -0,0 +1,6 @@
1
+ Automatic mesh
2
+ 0
3
+ Monkhorst Pack
4
+ 5 5 5
5
+ 0. 0. 0.
6
+
data/test/repeatVasp/Iter2-Nsw2.00/POSCAR ADDED
@@ -0,0 +1,12 @@
1
+ Untitled (VASP)
2
+ 1.00000000000000
3
+ 3.6509999999999998 0.0000000000000000 0.0000000000000000
4
+ -1.8254999999999919 3.1618587492169889 0.0000000000000000
5
+ 0.0000000000000000 0.0000000000000000 3.8879999999999999
6
+ 3 1
7
+ Selective dynamics
8
+ Direct
9
+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
10
+ 0.3333333333333333 0.6666666666666666 0.0000000000000000 T T T
11
+ 0.6666666666666666 0.3333333333333333 0.0000000000000000 T T T
12
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F