vasputils 0.0.0 → 0.0.1

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Files changed (114) hide show
  1. data/Gemfile +1 -0
  2. data/Rakefile +1 -1
  3. data/bin/lsvaspdir +4 -1
  4. data/lib/vasputils/poscar.rb +0 -0
  5. data/lib/vasputils/vaspdir.rb +257 -253
  6. data/test/test_vaspdir.rb +235 -235
  7. data/vasputils.gemspec +7 -110
  8. metadata +30 -170
  9. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
  10. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR +0 -27
  11. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
  12. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
  13. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR +0 -12
  14. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
  15. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock +0 -0
  16. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
  17. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR +0 -28
  18. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
  19. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
  20. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR +0 -12
  21. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
  22. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock +0 -0
  23. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR +0 -17
  24. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR +0 -28
  25. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS +0 -6
  26. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR +0 -1436
  27. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR +0 -12
  28. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR +0 -3151
  29. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock +0 -0
  30. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR +0 -17
  31. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR +0 -28
  32. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS +0 -6
  33. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR +0 -1436
  34. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR +0 -12
  35. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR +0 -3151
  36. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock +0 -0
  37. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR +0 -17
  38. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR +0 -28
  39. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS +0 -6
  40. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR +0 -2602
  41. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR +0 -12
  42. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR +0 -3151
  43. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock +0 -0
  44. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
  45. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR +0 -28
  46. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
  47. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
  48. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR +0 -12
  49. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
  50. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock +0 -0
  51. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR +0 -17
  52. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR +0 -28
  53. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS +0 -6
  54. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR +0 -1436
  55. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR +0 -12
  56. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR +0 -3151
  57. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock +0 -0
  58. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR +0 -17
  59. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR +0 -28
  60. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS +0 -6
  61. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR +0 -2025
  62. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR +0 -12
  63. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR +0 -3151
  64. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock +0 -0
  65. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR +0 -0
  66. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR +0 -28
  67. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS +0 -6
  68. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR +0 -619
  69. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR +0 -12
  70. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR +0 -3151
  71. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock +0 -0
  72. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR +0 -17
  73. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR +0 -28
  74. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS +0 -6
  75. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR +0 -2602
  76. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR +0 -12
  77. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR +0 -3151
  78. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock +0 -0
  79. data/test/vaspdir/PI/INCAR +0 -28
  80. data/test/vaspdir/PI/KPOINTS +0 -5
  81. data/test/vaspdir/PI/PI12345 +0 -0
  82. data/test/vaspdir/PI/POSCAR +0 -57
  83. data/test/vaspdir/PI/POTCAR +0 -698
  84. data/test/vaspdir/lock/INCAR +0 -28
  85. data/test/vaspdir/lock/KPOINTS +0 -5
  86. data/test/vaspdir/lock/POSCAR +0 -57
  87. data/test/vaspdir/lock/POTCAR +0 -698
  88. data/test/vaspdir/lock/lock +0 -0
  89. data/test/vaspdir/lock-PI/INCAR +0 -28
  90. data/test/vaspdir/lock-PI/KPOINTS +0 -5
  91. data/test/vaspdir/lock-PI/PI12345 +0 -0
  92. data/test/vaspdir/lock-PI/POSCAR +0 -57
  93. data/test/vaspdir/lock-PI/POTCAR +0 -698
  94. data/test/vaspdir/lock-PI/lock +0 -0
  95. data/test/vaspdir/next-try00/CONTCAR +0 -17
  96. data/test/vaspdir/next-try00/INCAR +0 -28
  97. data/test/vaspdir/next-try00/KPOINTS +0 -6
  98. data/test/vaspdir/next-try00/OUTCAR +0 -2025
  99. data/test/vaspdir/next-try00/POSCAR +0 -12
  100. data/test/vaspdir/next-try00/POTCAR +0 -3151
  101. data/test/vaspdir/next-try00/lock +0 -0
  102. data/test/vaspdir/not-yet-ISIF2/INCAR +0 -28
  103. data/test/vaspdir/not-yet-ISIF2/KPOINTS +0 -5
  104. data/test/vaspdir/not-yet-ISIF2/PI17489 +0 -2
  105. data/test/vaspdir/not-yet-ISIF2/PI17736 +0 -2
  106. data/test/vaspdir/not-yet-ISIF2/PI1858 +0 -2
  107. data/test/vaspdir/not-yet-ISIF2/PI1866 +0 -2
  108. data/test/vaspdir/not-yet-ISIF2/PI2059 +0 -2
  109. data/test/vaspdir/not-yet-ISIF2/POSCAR +0 -57
  110. data/test/vaspdir/not-yet-ISIF2/POTCAR +0 -698
  111. data/test/vaspdir/not-yet-ISIF3/INCAR +0 -28
  112. data/test/vaspdir/not-yet-ISIF3/KPOINTS +0 -5
  113. data/test/vaspdir/not-yet-ISIF3/POSCAR +0 -57
  114. data/test/vaspdir/not-yet-ISIF3/POTCAR +0 -698
data/test/vaspdir/not-yet-ISIF3/POTCAR DELETED
@@ -1,698 +0,0 @@
1
- Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2]
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- 12.0000000000000000
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- parameters from PSCTR are:
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- VRHFIN =Hg: 10s 2d fine mesh CA
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- LEXCH = CA
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- EATOM = 0.0000 eV, 116.0819 Ry
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-
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- TITEL = US Hg, faked
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- LULTRA = T use ultrasoft PP ?
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- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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- RPACOR = -1.000 partial core radius
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- POMASS = 200.590; ZVAL = 12.000 mass and valenz
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- RCORE = 3.050 outmost cutoff radius
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- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
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- ENMAX = 158.977; ENMIN = 119.233 eV
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- EAUG = 265.444
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-
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- RCLOC = 2.106 cutoff for local pot
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- LCOR = T correct aug charges
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- RMAX = 3.657 core radius for proj-oper
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- QCUT = -3.000; QGAM = 6.837 optimization parameters
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-
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- Description
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- l E TYP RCUT TYP RCUT
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- 2 .000 7 2.470 23 3.050
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- 2 .000 7 2.470 23 3.050
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- 0 .000 15 2.720 23 2.720
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- 1 -.200 15 2.720 23 3.050
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- END of PSCTR-controll parameters
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- local part
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- 66.1404096655136868
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- .3780632E+03 .3779947E+03 .3777722E+03 .3774015E+03 .3768831E+03
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- .3762175E+03 .3754053E+03 .3744474E+03 .3733447E+03 .3720982E+03
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- .3707094E+03 .3691795E+03 .3675100E+03 .3657028E+03 .3637596E+03
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- .3616824E+03 .3594732E+03 .3571344E+03 .3546683E+03 .3520774E+03
36
- .3493644E+03 .3465320E+03 .3435831E+03 .3405208E+03 .3373481E+03
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- .3340683E+03 .3306847E+03 .3272009E+03 .3236204E+03 .3199468E+03
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- .3161840E+03 .3123358E+03 .3084061E+03 .3043989E+03 .3003185E+03
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- .2961688E+03 .2919543E+03 .2876791E+03 .2833477E+03 .2789645E+03
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- .2745338E+03 .2700602E+03 .2655482E+03 .2610023E+03 .2564270E+03
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- .2518270E+03 .2472068E+03 .2425708E+03 .2379238E+03 .2332701E+03
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- .2286142E+03 .2239606E+03 .2193137E+03 .2146779E+03 .2100573E+03
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- .2054563E+03 .2008790E+03 .1963294E+03 .1918115E+03 .1873291E+03
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- .1828861E+03 .1784861E+03 .1741326E+03 .1698290E+03 .1655786E+03
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- .1613845E+03 .1572498E+03 .1531772E+03 .1491695E+03 .1452292E+03
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- .1413586E+03 .1375600E+03 .1338354E+03 .1301867E+03 .1266156E+03
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- .1231235E+03 .1197118E+03 .1163816E+03 .1131340E+03 .1099697E+03
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- .1068892E+03 .1038932E+03 .1009818E+03 .9815505E+02 .9541295E+02
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- End of Dataset