vasputils 0.0.0

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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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+
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+ Total CPU time used (sec): 164.142
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+ User time (sec): 153.842
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+ System time (sec): 10.301
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+ 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
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+ 3 1
7
+ Selective dynamics
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+ 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
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+ ISIF = 2
8
+ ENCUT = 400
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+ NELM = 60 #maximum number of electronic steps
10
+ NELMIN = 2 #minimum number of electronic steps
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+ EDIFF = 1.0e-05
12
+ EDIFFG = -0.02
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+ VOSKOWN = 1
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+ NBLOCK = 1
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+ 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
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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:
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
+