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/calcseries/dup_finished/try00/OUTCAR ADDED
@@ -0,0 +1,28 @@
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+ ----------------------------------------- Iteration 1( 1) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 2) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 3) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 4) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 5) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 6) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 7) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 8) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 9) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 10) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 11) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 12) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 13) ---------------------------------------
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+
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+ General timing and accounting informations for this job:
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+ ========================================================
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+
18
+ Total CPU time used (sec): 164.142
19
+ User time (sec): 153.842
20
+ System time (sec): 10.301
21
+ Elapsed time (sec): 164.134
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+
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+ Maximum memory used (kb): 39648.
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+ Average memory used (kb): 0.
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+
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+ Minor page faults: 3744776
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+ Major page faults: 0
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+ Voluntary context switches: 1
data/test/calcseries/dup_finished/try00/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
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+ 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
data/test/calcseries/dup_finished/try00/POTCAR ADDED
@@ -0,0 +1,2 @@
1
+ VRHFIN =Li: 1s2s2p
2
+ VRHFIN =N: s2p3
data/test/calcseries/dup_finished/try00/lock ADDED
File without changes
data/test/calcseries/dup_finished/try01/CONTCAR ADDED
@@ -0,0 +1,17 @@
1
+ Untitled (VASP)
2
+ 1.00000000000000
3
+ 3.6218218384059248 -0.0000000000000001 0.0000000000000000
4
+ -1.8109109192029544 3.1365897200407926 0.0000000000000000
5
+ 0.0000000000000000 0.0000000000000000 3.8586803850215405
6
+ 3 1
7
+ Selective dynamics
8
+ Direct
9
+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
10
+ 0.3333333333333357 0.6666666666666642 0.0000000000000000 T T T
11
+ 0.6666666666666642 0.3333333333333357 0.0000000000000000 T T T
12
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
13
+
14
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
15
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
16
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
17
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
data/test/calcseries/dup_finished/try01/INCAR ADDED
@@ -0,0 +1,28 @@
1
+ # SCF input for VASP
2
+
3
+ SYSTEM = Untitled (VASP)
4
+ PREC = High
5
+ IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
6
+ NSW = 3 #maximum number of ionic steps
7
+ ISIF = 2
8
+ ENCUT = 400
9
+ NELM = 60 #maximum number of electronic steps
10
+ NELMIN = 2 #minimum number of electronic steps
11
+ EDIFF = 1.0e-05
12
+ EDIFFG = -0.02
13
+ VOSKOWN = 1
14
+ NBLOCK = 1
15
+ ISPIN = 1 #1:non spin polarized, 2:spin polarized
16
+ INIWAV = 1
17
+ ISTART = 1
18
+ ICHARG = 1
19
+ LWAVE = .TRUE.
20
+ LCHARG = .TRUE.
21
+ ISMEAR = 0
22
+ SIGMA = 0.1
23
+ IALGO = 38 #38:KosugiAlgorithm, 48:RMM-DIIS
24
+ #LREAL = .FALSE.
25
+ LREAL = Auto #fast & not accurate
26
+ NGX = 36
27
+ NGY = 36
28
+ NGZ = 42
data/test/calcseries/dup_finished/try01/KPOINTS ADDED
@@ -0,0 +1,6 @@
1
+ Automatic mesh
2
+ 0
3
+ Monkhorst Pack
4
+ 5 5 5
5
+ 0. 0. 0.
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+
data/test/calcseries/dup_finished/try01/OUTCAR ADDED
@@ -0,0 +1,28 @@
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+ ----------------------------------------- Iteration 1( 1) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 2) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 3) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 4) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 5) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 6) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 7) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 8) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 9) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 10) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 11) ---------------------------------------
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+ ----------------------------------------- Iteration 1( 12) ---------------------------------------
13
+ ----------------------------------------- Iteration 1( 13) ---------------------------------------
14
+
15
+ General timing and accounting informations for this job:
16
+ ========================================================
17
+
18
+ Total CPU time used (sec): 164.142
19
+ User time (sec): 153.842
20
+ System time (sec): 10.301
21
+ Elapsed time (sec): 164.134
22
+
23
+ Maximum memory used (kb): 39648.
24
+ Average memory used (kb): 0.
25
+
26
+ Minor page faults: 3744776
27
+ Major page faults: 0
28
+ Voluntary context switches: 1
data/test/calcseries/dup_finished/try01/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
data/test/calcseries/dup_finished/try01/POTCAR ADDED
@@ -0,0 +1,2 @@
1
+ VRHFIN =Li: 1s2s2p
2
+ VRHFIN =N: s2p3
data/test/calcseries/dup_finished/try01/lock ADDED
File without changes
data/test/calcseries/normal_finished/try00/CONTCAR ADDED
@@ -0,0 +1,17 @@
1
+ Untitled (VASP)
2
+ 1.00000000000000
3
+ 3.6218218384059248 -0.0000000000000001 0.0000000000000000
4
+ -1.8109109192029544 3.1365897200407926 0.0000000000000000
5
+ 0.0000000000000000 0.0000000000000000 3.8586803850215405
6
+ 3 1
7
+ Selective dynamics
8
+ Direct
9
+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
10
+ 0.3333333333333357 0.6666666666666642 0.0000000000000000 T T T
11
+ 0.6666666666666642 0.3333333333333357 0.0000000000000000 T T T
12
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
13
+
14
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
15
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
16
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
17
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
data/test/calcseries/normal_finished/try00/INCAR ADDED
@@ -0,0 +1,28 @@
1
+ # SCF input for VASP
2
+
3
+ SYSTEM = Untitled (VASP)
4
+ PREC = High
5
+ IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
6
+ NSW = 3 #maximum number of ionic steps
7
+ ISIF = 2
8
+ ENCUT = 400
9
+ NELM = 60 #maximum number of electronic steps
10
+ NELMIN = 2 #minimum number of electronic steps
11
+ EDIFF = 1.0e-05
12
+ EDIFFG = -0.02
13
+ VOSKOWN = 1
14
+ NBLOCK = 1
15
+ ISPIN = 1 #1:non spin polarized, 2:spin polarized
16
+ INIWAV = 1
17
+ ISTART = 1
18
+ ICHARG = 1
19
+ LWAVE = .TRUE.
20
+ LCHARG = .TRUE.
21
+ ISMEAR = 0
22
+ SIGMA = 0.1
23
+ IALGO = 38 #38:KosugiAlgorithm, 48:RMM-DIIS
24
+ #LREAL = .FALSE.
25
+ LREAL = Auto #fast & not accurate
26
+ NGX = 36
27
+ NGY = 36
28
+ NGZ = 42
data/test/calcseries/normal_finished/try00/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/calcseries/normal_finished/try00/OUTCAR ADDED
@@ -0,0 +1,40 @@
1
+ ----------------------------------------- Iteration 1( 1) ---------------------------------------
2
+ ----------------------------------------- Iteration 1( 2) ---------------------------------------
3
+ ----------------------------------------- Iteration 1( 3) ---------------------------------------
4
+ ----------------------------------------- Iteration 1( 4) ---------------------------------------
5
+ ----------------------------------------- Iteration 1( 5) ---------------------------------------
6
+ ----------------------------------------- Iteration 1( 6) ---------------------------------------
7
+ ----------------------------------------- Iteration 1( 7) ---------------------------------------
8
+ ----------------------------------------- Iteration 1( 8) ---------------------------------------
9
+ ----------------------------------------- Iteration 1( 9) ---------------------------------------
10
+ ----------------------------------------- Iteration 1( 10) ---------------------------------------
11
+ ----------------------------------------- Iteration 1( 11) ---------------------------------------
12
+ ----------------------------------------- Iteration 1( 12) ---------------------------------------
13
+ ----------------------------------------- Iteration 1( 13) ---------------------------------------
14
+ ----------------------------------------- Iteration 2( 1) ---------------------------------------
15
+ ----------------------------------------- Iteration 2( 2) ---------------------------------------
16
+ ----------------------------------------- Iteration 2( 3) ---------------------------------------
17
+ ----------------------------------------- Iteration 2( 4) ---------------------------------------
18
+ ----------------------------------------- Iteration 2( 5) ---------------------------------------
19
+ ----------------------------------------- Iteration 3( 1) ---------------------------------------
20
+ ----------------------------------------- Iteration 3( 2) ---------------------------------------
21
+ ----------------------------------------- Iteration 3( 3) ---------------------------------------
22
+ ----------------------------------------- Iteration 3( 4) ---------------------------------------
23
+ ----------------------------------------- Iteration 3( 5) ---------------------------------------
24
+
25
+ free energy TOTEN = -53232.707599 eV
26
+
27
+ General timing and accounting informations for this job:
28
+ ========================================================
29
+
30
+ Total CPU time used (sec): 164.142
31
+ User time (sec): 153.842
32
+ System time (sec): 10.301
33
+ Elapsed time (sec): 164.134
34
+
35
+ Maximum memory used (kb): 39648.
36
+ Average memory used (kb): 0.
37
+
38
+ Minor page faults: 3744776
39
+ Major page faults: 0
40
+ Voluntary context switches: 1
data/test/calcseries/normal_finished/try00/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
data/test/calcseries/normal_finished/try00/POTCAR ADDED
@@ -0,0 +1,2 @@
1
+ VRHFIN =Li: 1s2s2p
2
+ VRHFIN =N: s2p3
data/test/calcseries/normal_finished/try00/lock ADDED
File without changes
data/test/calcseries/normal_finished/try01/CONTCAR ADDED
@@ -0,0 +1,17 @@
1
+ Untitled (VASP)
2
+ 1.00000000000000
3
+ 3.6218218384059248 -0.0000000000000001 0.0000000000000000
4
+ -1.8109109192029544 3.1365897200407926 0.0000000000000000
5
+ 0.0000000000000000 0.0000000000000000 3.8586803850215405
6
+ 3 1
7
+ Selective dynamics
8
+ Direct
9
+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
10
+ 0.3333333333333357 0.6666666666666642 0.0000000000000000 T T T
11
+ 0.6666666666666642 0.3333333333333357 0.0000000000000000 T T T
12
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
13
+
14
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
15
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
16
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
17
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
data/test/calcseries/normal_finished/try01/INCAR ADDED
@@ -0,0 +1,28 @@
1
+ # SCF input for VASP
2
+
3
+ SYSTEM = Untitled (VASP)
4
+ PREC = High
5
+ IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
6
+ NSW = 3 #maximum number of ionic steps
7
+ ISIF = 2
8
+ ENCUT = 400
9
+ NELM = 60 #maximum number of electronic steps
10
+ NELMIN = 2 #minimum number of electronic steps
11
+ EDIFF = 1.0e-05
12
+ EDIFFG = -0.02
13
+ VOSKOWN = 1
14
+ NBLOCK = 1
15
+ ISPIN = 1 #1:non spin polarized, 2:spin polarized
16
+ INIWAV = 1
17
+ ISTART = 1
18
+ ICHARG = 1
19
+ LWAVE = .TRUE.
20
+ LCHARG = .TRUE.
21
+ ISMEAR = 0
22
+ SIGMA = 0.1
23
+ IALGO = 38 #38:KosugiAlgorithm, 48:RMM-DIIS
24
+ #LREAL = .FALSE.
25
+ LREAL = Auto #fast & not accurate
26
+ NGX = 36
27
+ NGY = 36
28
+ NGZ = 42
data/test/calcseries/normal_finished/try01/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/calcseries/normal_finished/try01/OUTCAR ADDED
@@ -0,0 +1,33 @@
1
+
2
+ Found 15 irreducible k-points:
3
+
4
+ ----------------------------------------- Iteration 1( 1) ---------------------------------------
5
+ ----------------------------------------- Iteration 1( 2) ---------------------------------------
6
+ ----------------------------------------- Iteration 1( 3) ---------------------------------------
7
+ ----------------------------------------- Iteration 1( 4) ---------------------------------------
8
+ ----------------------------------------- Iteration 1( 5) ---------------------------------------
9
+ ----------------------------------------- Iteration 1( 6) ---------------------------------------
10
+ ----------------------------------------- Iteration 1( 7) ---------------------------------------
11
+ ----------------------------------------- Iteration 1( 8) ---------------------------------------
12
+ ----------------------------------------- Iteration 1( 9) ---------------------------------------
13
+ ----------------------------------------- Iteration 1( 10) ---------------------------------------
14
+ ----------------------------------------- Iteration 1( 11) ---------------------------------------
15
+ ----------------------------------------- Iteration 1( 12) ---------------------------------------
16
+ ----------------------------------------- Iteration 1( 13) ---------------------------------------
17
+
18
+ free energy TOTEN = -53232.707599 eV
19
+
20
+ General timing and accounting informations for this job:
21
+ ========================================================
22
+
23
+ Total CPU time used (sec): 164.142
24
+ User time (sec): 153.842
25
+ System time (sec): 10.301
26
+ Elapsed time (sec): 164.134
27
+
28
+ Maximum memory used (kb): 39648.
29
+ Average memory used (kb): 0.
30
+
31
+ Minor page faults: 3744776
32
+ Major page faults: 0
33
+ Voluntary context switches: 1
data/test/calcseries/normal_finished/try01/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
data/test/calcseries/normal_finished/try01/POTCAR ADDED
@@ -0,0 +1,2 @@
1
+ VRHFIN =Li: 1s2s2p
2
+ VRHFIN =N: s2p3
data/test/calcseries/normal_finished/try01/lock ADDED
File without changes
data/test/calcseries/not_finished/try00/CONTCAR ADDED
@@ -0,0 +1,17 @@
1
+ Untitled (VASP)
2
+ 1.00000000000000
3
+ 3.6218218384059248 -0.0000000000000001 0.0000000000000000
4
+ -1.8109109192029544 3.1365897200407926 0.0000000000000000
5
+ 0.0000000000000000 0.0000000000000000 3.8586803850215405
6
+ 3 1
7
+ Selective dynamics
8
+ Direct
9
+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
10
+ 0.3333333333333357 0.6666666666666642 0.0000000000000000 T T T
11
+ 0.6666666666666642 0.3333333333333357 0.0000000000000000 T T T
12
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
13
+
14
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
15
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
16
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
17
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
data/test/calcseries/not_finished/try00/INCAR ADDED
@@ -0,0 +1,28 @@
1
+ # SCF input for VASP
2
+
3
+ SYSTEM = Untitled (VASP)
4
+ PREC = High
5
+ IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
6
+ NSW = 3 #maximum number of ionic steps
7
+ ISIF = 2
8
+ ENCUT = 400
9
+ NELM = 60 #maximum number of electronic steps
10
+ NELMIN = 2 #minimum number of electronic steps
11
+ EDIFF = 1.0e-05
12
+ EDIFFG = -0.02
13
+ VOSKOWN = 1
14
+ NBLOCK = 1
15
+ ISPIN = 1 #1:non spin polarized, 2:spin polarized
16
+ INIWAV = 1
17
+ ISTART = 1
18
+ ICHARG = 1
19
+ LWAVE = .TRUE.
20
+ LCHARG = .TRUE.
21
+ ISMEAR = 0
22
+ SIGMA = 0.1
23
+ IALGO = 38 #38:KosugiAlgorithm, 48:RMM-DIIS
24
+ #LREAL = .FALSE.
25
+ LREAL = Auto #fast & not accurate
26
+ NGX = 36
27
+ NGY = 36
28
+ NGZ = 42
data/test/calcseries/not_finished/try00/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/calcseries/not_finished/try00/OUTCAR ADDED
@@ -0,0 +1,38 @@
1
+ ----------------------------------------- Iteration 1( 1) ---------------------------------------
2
+ ----------------------------------------- Iteration 1( 2) ---------------------------------------
3
+ ----------------------------------------- Iteration 1( 3) ---------------------------------------
4
+ ----------------------------------------- Iteration 1( 4) ---------------------------------------
5
+ ----------------------------------------- Iteration 1( 5) ---------------------------------------
6
+ ----------------------------------------- Iteration 1( 6) ---------------------------------------
7
+ ----------------------------------------- Iteration 1( 7) ---------------------------------------
8
+ ----------------------------------------- Iteration 1( 8) ---------------------------------------
9
+ ----------------------------------------- Iteration 1( 9) ---------------------------------------
10
+ ----------------------------------------- Iteration 1( 10) ---------------------------------------
11
+ ----------------------------------------- Iteration 1( 11) ---------------------------------------
12
+ ----------------------------------------- Iteration 1( 12) ---------------------------------------
13
+ ----------------------------------------- Iteration 1( 13) ---------------------------------------
14
+ ----------------------------------------- Iteration 2( 1) ---------------------------------------
15
+ ----------------------------------------- Iteration 2( 2) ---------------------------------------
16
+ ----------------------------------------- Iteration 2( 3) ---------------------------------------
17
+ ----------------------------------------- Iteration 2( 4) ---------------------------------------
18
+ ----------------------------------------- Iteration 2( 5) ---------------------------------------
19
+ ----------------------------------------- Iteration 3( 1) ---------------------------------------
20
+ ----------------------------------------- Iteration 3( 2) ---------------------------------------
21
+ ----------------------------------------- Iteration 3( 3) ---------------------------------------
22
+ ----------------------------------------- Iteration 3( 4) ---------------------------------------
23
+ ----------------------------------------- Iteration 3( 5) ---------------------------------------
24
+
25
+ General timing and accounting informations for this job:
26
+ ========================================================
27
+
28
+ Total CPU time used (sec): 164.142
29
+ User time (sec): 153.842
30
+ System time (sec): 10.301
31
+ Elapsed time (sec): 164.134
32
+
33
+ Maximum memory used (kb): 39648.
34
+ Average memory used (kb): 0.
35
+
36
+ Minor page faults: 3744776
37
+ Major page faults: 0
38
+ Voluntary context switches: 1
data/test/calcseries/not_finished/try00/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
data/test/calcseries/not_finished/try00/POTCAR ADDED
@@ -0,0 +1,2 @@
1
+ VRHFIN =Li: 1s2s2p
2
+ VRHFIN =N: s2p3
data/test/calcseries/not_finished/try00/lock ADDED
File without changes
data/test/helper.rb ADDED
@@ -0,0 +1,17 @@
1
+ require 'rubygems'
2
+ require 'bundler'
3
+ begin
4
+ Bundler.setup(:default, :development)
5
+ rescue Bundler::BundlerError => e
6
+ $stderr.puts e.message
7
+ $stderr.puts "Run `bundle install` to install missing gems"
8
+ exit e.status_code
9
+ end
10
+ require 'test/unit'
11
+
12
+ $LOAD_PATH.unshift(File.dirname(__FILE__))
13
+ $LOAD_PATH.unshift(File.join(File.dirname(__FILE__), '..', 'lib'))
14
+ require 'vasputils'
15
+
16
+ class Test::Unit::TestCase
17
+ end
data/test/incar/INCAR.00 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 = 100 #maximum number of ionic steps
9
+ ISIF = 2
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/incar/INCAR.01 ADDED
@@ -0,0 +1,28 @@
1
+ # SCF input for VASP
2
+
3
+ SYSTEM = Untitled (VASP)
4
+ PREC = High
5
+ IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
6
+ NSW = 0 #maximum number of ionic steps
7
+ ISIF = 2
8
+ ENCUT = 400
9
+ NELM = 60 #maximum number of electronic steps
10
+ NELMIN = 2 #minimum number of electronic steps
11
+ EDIFF = 1.0e-05
12
+ EDIFFG = -0.02
13
+ VOSKOWN = 1
14
+ NBLOCK = 1
15
+ ISPIN = 1 #1:non spin polarized, 2:spin polarized
16
+ INIWAV = 1
17
+ ISTART = 1
18
+ ICHARG = 1
19
+ LWAVE = .TRUE.
20
+ LCHARG = .TRUE.
21
+ ISMEAR = 0
22
+ SIGMA = 0.1
23
+ IALGO = 38 #38:KosugiAlgorithm, 48:RMM-DIIS
24
+ #LREAL = .FALSE.
25
+ LREAL = Auto #fast & not accurate
26
+ NGX = 36
27
+ NGY = 36
28
+ NGZ = 42
data/test/kpoints/g123-456 ADDED
@@ -0,0 +1,6 @@
1
+ Automatic mesh
2
+ 0
3
+ Gamma-Center
4
+ 1 2 3
5
+ 0.4 0.5 0.6
6
+
data/test/kpoints/m123-456 ADDED
@@ -0,0 +1,6 @@
1
+ Automatic mesh
2
+ 0
3
+ Monkhorst Pack
4
+ 1 2 3
5
+ 0.4 0.5 0.6
6
+