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/outcar/10-01-FIN.OUTCAR ADDED
@@ -0,0 +1,437 @@
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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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+ ----------------------------------------- Iteration 2( 1) ---------------------------------------
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+ ----------------------------------------- Iteration 2( 2) ---------------------------------------
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+ ----------------------------------------- Iteration 2( 3) ---------------------------------------
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+ ----------------------------------------- Iteration 2( 4) ---------------------------------------
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+ ----------------------------------------- Iteration 2( 5) ---------------------------------------
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+ ----------------------------------------- Iteration 3( 1) ---------------------------------------
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+ ----------------------------------------- Iteration 3( 2) ---------------------------------------
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+ ----------------------------------------- Iteration 3( 3) ---------------------------------------
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+ ----------------------------------------- Iteration 3( 4) ---------------------------------------
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+ ----------------------------------------- Iteration 3( 5) ---------------------------------------
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+ ----------------------------------------- Iteration 4( 1) ---------------------------------------
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+ ----------------------------------------- Iteration 5( 1) ---------------------------------------
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+ ----------------------------------------- Iteration 6( 1) ---------------------------------------
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+ ----------------------------------------- Iteration 7( 1) ---------------------------------------
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+ ----------------------------------------- Iteration 8( 1) ---------------------------------------
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+ ----------------------------------------- Iteration 9( 1) ---------------------------------------
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+ ----------------------------------------- Iteration 10( 1) ---------------------------------------
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+
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+
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+ POTLOK: VPU time 0.10: CPU time 0.10
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+ SETDIJ: VPU time 0.01: CPU time 0.01
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+ EDDAV : VPU time 3.48: CPU time 3.48
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+ DOS : VPU time 0.00: CPU time 0.00
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+ ------------------------------------------
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+ LOOP: VPU time 3.60: CPU time 3.60
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+
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+ eigenvalue-minimisations : 171
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+ total energy-change (2. order) : 0.1346731E-05 (-0.3915340E-06)
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+ number of electron 14.0000034 magnetization
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+ augmentation part 3.9762408 magnetization
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+
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+ Free energy of the ion-electron system (eV)
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+ ---------------------------------------------------
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+ alpha Z PSCENC = 36.52272920
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+ Ewald energy TEWEN = -418.92039691
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+ -1/2 Hartree DENC = -191.66166444
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+ -V(xc)+E(xc) XCENC = 54.37853182
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+ PAW double counting = 347.32911788 -420.52150501
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+ entropy T*S EENTRO = 0.00000000
53
+ eigenvalues EBANDS = -296.99290257
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+ atomic energy EATOM = 874.21759459
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+ ---------------------------------------------------
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+ free energy TOTEN = -15.64849543 eV
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+
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+ energy without entropy = -15.64849543 energy(sigma->0) = -15.64849543
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+
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+
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+ --------------------------------------------------------------------------------------------------------
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+
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+
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+
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+
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+ average (electrostatic) potential at core
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+ the test charge radii are 0.8577 0.7536
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+ (the norm of the test charge is 1.0000)
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+ 1 -14.8122 2 -15.1230 3 -15.1230 4 -65.9760
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+
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+
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+
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+ E-fermi : 0.4346 XC(G=0): -8.7357 alpha+bet :-10.9799
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+ add alpha+bet to get absolut eigen values
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+
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+ k-point 1 : 0.0000 0.0000 0.0000
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+ band No. band energies occupation
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+ 1 -44.6693 2.00000
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+ 2 -44.3180 2.00000
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+ 3 -44.1878 2.00000
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+ 4 -11.5332 2.00000
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+ 5 -1.6575 2.00000
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+ 6 -0.2648 2.00000
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+ 7 -0.2648 2.00000
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+ 8 1.0227 0.00000
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+ 9 7.2970 0.00000
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+ 10 7.2970 0.00000
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+ 11 8.2061 0.00000
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+
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+ k-point 2 : 0.2000 0.0000 0.0000
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+ band No. band energies occupation
92
+ 1 -44.6392 2.00000
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+ 2 -44.3469 2.00000
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+ 3 -44.1879 2.00000
95
+ 4 -11.4984 2.00000
96
+ 5 -1.4035 2.00000
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+ 6 -1.3227 2.00000
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+ 7 -0.6843 2.00000
99
+ 8 2.0543 0.00000
100
+ 9 7.1728 0.00000
101
+ 10 7.7795 0.00000
102
+ 11 8.2999 0.00000
103
+
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+ k-point 3 : 0.4000 0.0000 0.0000
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+ band No. band energies occupation
106
+ 1 -44.5692 2.00000
107
+ 2 -44.4148 2.00000
108
+ 3 -44.1881 2.00000
109
+ 4 -11.4427 2.00000
110
+ 5 -2.2754 2.00000
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+ 6 -1.2322 2.00000
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+ 7 -0.9274 2.00000
113
+ 8 3.6119 0.00000
114
+ 9 5.5514 0.00000
115
+ 10 7.0621 0.00000
116
+ 11 9.3053 0.00000
117
+
118
+ k-point 4 : 0.2000 0.2000 0.0000
119
+ band No. band energies occupation
120
+ 1 -44.5867 2.00000
121
+ 2 -44.3977 2.00000
122
+ 3 -44.1882 2.00000
123
+ 4 -11.4540 2.00000
124
+ 5 -2.0054 2.00000
125
+ 6 -1.3015 2.00000
126
+ 7 -1.0294 2.00000
127
+ 8 3.2293 0.00000
128
+ 9 6.5724 0.00000
129
+ 10 7.3893 0.00000
130
+ 11 8.2605 0.00000
131
+
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+ k-point 5 : 0.4000 0.2000 0.0000
133
+ band No. band energies occupation
134
+ 1 -44.5274 2.00000
135
+ 2 -44.4559 2.00000
136
+ 3 -44.1885 2.00000
137
+ 4 -11.4277 2.00000
138
+ 5 -2.2769 2.00000
139
+ 6 -1.6940 2.00000
140
+ 7 -0.7721 2.00000
141
+ 8 4.8276 0.00000
142
+ 9 5.0573 0.00000
143
+ 10 7.3838 0.00000
144
+ 11 7.9589 0.00000
145
+
146
+ k-point 6 : 0.0000 0.0000 0.2000
147
+ band No. band energies occupation
148
+ 1 -44.6684 2.00000
149
+ 2 -44.3179 2.00000
150
+ 3 -44.1885 2.00000
151
+ 4 -11.5561 2.00000
152
+ 5 -2.1890 2.00000
153
+ 6 -0.1940 2.00000
154
+ 7 -0.1940 2.00000
155
+ 8 2.0256 0.00000
156
+ 9 7.5303 0.00000
157
+ 10 7.5304 0.00000
158
+ 11 7.7651 0.00000
159
+
160
+ k-point 7 : 0.2000 0.0000 0.2000
161
+ band No. band energies occupation
162
+ 1 -44.6384 2.00000
163
+ 2 -44.3469 2.00000
164
+ 3 -44.1883 2.00000
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329
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330
+ ------------------------ aborting loop because EDIFF is reached ----------------------------------------
331
+
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333
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335
+ --------------------------------------------------------------------------------------------------------
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+ STRESS: VPU time 6.39: CPU time 6.39
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+
347
+
348
+ --------------------------------------------------------------------------------------------------------
349
+
350
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351
+
352
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
353
+ ---------------------------------------------------
354
+ free energy TOTEN = -15.648495 eV
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+
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+ energy without entropy= -15.648495 energy(sigma->0) = -15.648495
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359
+ FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
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+ --------------------------------------------------------------------------------------
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+ -------------------------------------------------------------------------------------
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+ Total -0.04 -0.04 -0.05 0.00 0.00 0.00
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+ external pressure = -1.71 kB Pullay stress = 0.00 kB
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+
375
+
376
+ VOLUME and BASIS-vectors are now :
377
+ -----------------------------------------------------------------------------
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+ energy-cutoff : 400.00
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+ volume of cell : 43.84
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+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
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+ -----------------------------------------------------------------------------------------------
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+ -----------------------------------------------------------------------------------------------
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399
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400
+ POSITION TOTAL-FORCE (eV/Angst)
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+ -----------------------------------------------------------------------------------
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+ -----------------------------------------------------------------------------------
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+
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+
410
+ --------------------------------------------------------------------------------------------------------
411
+
412
+
413
+
414
+
415
+ --------------------------------------------------------------------------------------------------------
416
+
417
+
418
+
419
+ reached required accuracy - stopping structural energy minimisation
420
+ writing wavefunctions
421
+ LOOP+: VPU time 37.03: CPU time 37.03
422
+
423
+
424
+ General timing and accounting informations for this job:
425
+ ========================================================
426
+
427
+ Total CPU time used (sec): 164.142
428
+ User time (sec): 153.842
429
+ System time (sec): 10.301
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data/test/poscar/NOT_POSCAR ADDED
File without changes
data/test/poscar/POSCAR.00 ADDED
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