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/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR DELETED
@@ -1,2602 +0,0 @@
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- vasp.4.6.31 08Feb07 complex
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- executed on LinuxIFC date 2010.11.30 18:18:15
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- serial version
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-
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-
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- --------------------------------------------------------------------------------------------------------
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-
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-
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- INCAR:
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- POTCAR: PAW_GGA Li_sv 23Jan2001
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- POTCAR: PAW_GGA N 31May2000
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- POTCAR: PAW_GGA Li_sv 23Jan2001
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- VRHFIN =Li: 1s2s2p
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- LEXCH = 91
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- EATOM = 203.0979 eV, 14.9273 Ry
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-
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- TITEL = PAW_GGA Li_sv 23Jan2001
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- LULTRA = F use ultrasoft PP ?
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- IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
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- RPACOR = .000 partial core radius
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- POMASS = 7.010; ZVAL = 3.000 mass and valenz
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- RCORE = 2.050 outmost cutoff radius
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- RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A)
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- ENMAX = 271.798; ENMIN = 203.849 eV
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- ICORE = 2 local potential
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- LCOR = T correct aug charges
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- LPAW = T paw PP
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- EAUG = 428.394
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- RMAX = 2.797 core radius for proj-oper
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- RAUG = 1.300 factor for augmentation sphere
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- RDEP = 2.094 radius for radial grids
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- RDEPT = 1.550 core radius for aug-charge
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- QCUT = -4.470; QGAM = 8.939 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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- 0 .000 23 1.550
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- 0 .000 23 2.050
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- 0 .000 23 1.550
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- 0 .000 23 2.050
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- 1 -.200 23 2.050
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- 1 1.500 23 2.050
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- 2 .000 7 1.550
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- local pseudopotential read in
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- atomic valenz-charges read in
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- non local Contribution for L= 0 read in
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- real space projection operators read in
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- non local Contribution for L= 0 read in
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- real space projection operators read in
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- non local Contribution for L= 1 read in
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- real space projection operators read in
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- non local Contribution for L= 1 read in
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- real space projection operators read in
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- PAW grid and wavefunctions read in
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-
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- number of l-projection operators is LMAX = 4
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- number of lm-projection operators is LMMAX = 8
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-
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- POTCAR: PAW_GGA N 31May2000
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- VRHFIN =N: s2p3
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- LEXCH = 91
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- EATOM = 265.0126 eV, 19.4779 Ry
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-
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- TITEL = PAW_GGA N 31May2000
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- LULTRA = F use ultrasoft PP ?
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- IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
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- RPACOR = .000 partial core radius
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- POMASS = 14.001; ZVAL = 5.000 mass and valenz
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- RCORE = 1.500 outmost cutoff radius
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- RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A)
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- ENMAX = 400.000; ENMIN = 300.000 eV
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- ICORE = 2 local potential
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- LCOR = T correct aug charges
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- LPAW = T paw PP
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- EAUG = 555.011
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- DEXC = .000
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- RMAX = 2.247 core radius for proj-oper
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- RAUG = 1.300 factor for augmentation sphere
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- RDEP = 1.514 core radius for depl-charge
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- QCUT = -5.562; QGAM = 11.124 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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- 0 .000 23 1.200
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- 0 .000 23 1.200
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- 1 .000 23 1.500
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- 1 .700 23 1.500
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- 2 .000 7 1.500
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- local pseudopotential read in
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- atomic valenz-charges read in
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- non local Contribution for L= 0 read in
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- real space projection operators read in
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- non local Contribution for L= 0 read in
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- real space projection operators read in
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- non local Contribution for L= 1 read in
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- real space projection operators read in
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- non local Contribution for L= 1 read in
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- real space projection operators read in
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- PAW grid and wavefunctions read in
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-
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- number of l-projection operators is LMAX = 4
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- number of lm-projection operators is LMMAX = 8
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-
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-
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- -----------------------------------------------------------------------------
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- | |
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- | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
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- | |
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- | You have a (more or less) 'small supercell' and for smaller cells |
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- | it is recommended to use the reciprocal-space projection scheme! |
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- | The real space optimization is not efficient for small cells and it |
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- | is also less accurate ... |
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- | Therefore set LREAL=.FALSE. in the INCAR file |
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- | |
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- -----------------------------------------------------------------------------
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-
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- Optimization of the real space projectors (new method)
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-
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- maximal supplied QI-value = 18.33
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- optimisation between [QCUT,QGAM] = [ 10.08, 25.48] = [ 28.46,181.79] Ry
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- Optimized for a Real-space Cutoff 1.10 Angstroem
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-
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- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
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- 0 8 10.082 5.438 0.90E-05 0.22E-05 0.15E-07
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- 0 8 10.082 24.328 0.12E-03 0.84E-05 0.77E-07
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- 1 8 10.082 4.148 0.16E-03 0.60E-03 0.48E-06
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- 1 8 10.082 13.052 0.17E-03 0.72E-03 0.57E-06
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- Optimization of the real space projectors (new method)
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-
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- maximal supplied QI-value = 25.13
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- optimisation between [QCUT,QGAM] = [ 10.05, 25.38] = [ 28.30,180.45] Ry
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- Optimized for a Real-space Cutoff 1.21 Angstroem
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-
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- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
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- 0 9 10.053 4.485 0.21E-04 0.48E-05 0.37E-07
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- 0 9 10.053 37.800 0.32E-04 0.22E-04 0.21E-06
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- 1 9 10.053 2.485 0.86E-06 0.37E-05 0.57E-07
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- 1 9 10.053 4.253 0.33E-03 0.18E-03 0.13E-05
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- PAW_GGA Li_sv 23Jan2001 :
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- energy of atom 1 EATOM= -203.0979
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- kinetic energy error for atom= 0.0051 (will be added to EATOM!!)
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- PAW_GGA N 31May2000 :
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- energy of atom 2 EATOM= -265.0126
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- kinetic energy error for atom= 0.0734 (will be added to EATOM!!)
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-
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- EXHCAR: internal setup
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- exchange correlation table for LEXCH = 7
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- RHO(1)= 0.500 N(1) = 2000
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- RHO(2)= 100.500 N(2) = 4000
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-
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- POSCAR: Untitled (VASP)
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- positions in direct lattice
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- No initial velocities read in
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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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- ion position nearest neighbor table
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- 1 0.000 0.000 0.500- 4 1.94 4 1.94
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- 2 0.333 0.667 0.000- 3 2.11 4 2.11 4 2.11 4 2.11 3 2.11 3 2.11
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- 3 0.667 0.333 0.000- 2 2.11 4 2.11 4 2.11 4 2.11 2 2.11 2 2.11
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- 4 0.000 0.000 0.000- 1 1.94 1 1.94 2 2.11 3 2.11 3 2.11 2 2.11 3 2.11 2 2.11
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-
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-
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- LATTYP: Found a hexagonal cell.
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- ALAT = 3.6510000000
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- C/A-ratio = 1.0649137223
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-
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- Lattice vectors:
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-
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- A1 = ( 3.6510000000, 0.0000000000, 0.0000000000)
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- A2 = ( -1.8255000000, 3.1618587492, 0.0000000000)
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- A3 = ( 0.0000000000, 0.0000000000, 3.8880000000)
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- Subroutine PRICEL returns:
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- Original cell was already a primitive cell.
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-
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-
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- Analysis of symmetry for initial positions (statically):
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-
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- Routine SETGRP: Setting up the symmetry group for a
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- hexagonal supercell.
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-
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-
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- Subroutine GETGRP returns: Found 24 space group operations
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- (whereof 24 operations were pure point group operations)
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- out of a pool of 24 trial point group operations.
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-
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-
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- The static configuration has the point symmetry D_6h.
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-
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- Analysis of symmetry for dynamics (positions and initial velocities):
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-
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- Subroutine DYNSYM returns: Found 24 space group operations
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- (whereof 24 operations were pure point group operations)
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- out of a pool of 24 trial space group operations
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- (whereof 24 operations were pure point group operations)
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- and found also 1 'primitive' translations
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-
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-
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- The dynamic configuration has the point symmetry D_6h.
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-
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- Analysis of constrained symmetry for selective dynamics:
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-
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- Subroutine DYNSYM returns: Found 24 space group operations
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- (whereof 24 operations were pure point group operations)
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- out of a pool of 24 trial space group operations
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- (whereof 24 operations were pure point group operations)
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- and found also 1 'primitive' translations
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-
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-
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- The constrained configuration has the point symmetry D_6h.
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-
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-
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- KPOINTS: Automatic mesh
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-
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- Automatic generation of k-mesh.
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-
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- Subroutine IBZKPT returns following result:
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- ===========================================
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-
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- Found 15 irreducible k-points:
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-
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- Following reciprocal coordinates:
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- Coordinates Weight
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- 0.000000 0.000000 0.000000 1.000000
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- 0.200000 0.000000 0.000000 6.000000
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- 0.400000 0.000000 0.000000 6.000000
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- 0.200000 0.200000 0.000000 6.000000
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- 0.400000 0.200000 0.000000 6.000000
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- 0.000000 0.000000 0.200000 2.000000
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- 0.200000 0.000000 0.200000 12.000000
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- 0.400000 0.000000 0.200000 12.000000
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- 0.200000 0.200000 0.200000 12.000000
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- 0.400000 0.200000 0.200000 12.000000
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- 0.000000 0.000000 0.400000 2.000000
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- 0.200000 0.000000 0.400000 12.000000
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- 0.400000 0.000000 0.400000 12.000000
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- 0.200000 0.200000 0.400000 12.000000
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- 0.400000 0.200000 0.400000 12.000000
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-
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- Following cartesian coordinates:
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- Coordinates Weight
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- 0.000000 0.000000 0.000000 1.000000
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- 0.054780 0.031627 0.000000 6.000000
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- 0.109559 0.063254 0.000000 6.000000
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- 0.054780 0.094881 0.000000 6.000000
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- 0.109559 0.126508 0.000000 6.000000
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- 0.000000 0.000000 0.051440 2.000000
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- 0.054780 0.031627 0.051440 12.000000
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- 0.109559 0.063254 0.051440 12.000000
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- 0.054780 0.094881 0.051440 12.000000
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- 0.109559 0.126508 0.051440 12.000000
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- 0.000000 0.000000 0.102881 2.000000
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- 0.054780 0.031627 0.102881 12.000000
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- 0.109559 0.063254 0.102881 12.000000
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- 0.054780 0.094881 0.102881 12.000000
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- 0.109559 0.126508 0.102881 12.000000
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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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-
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- Dimension of arrays:
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- k-Points NKPTS = 15 number of bands NBANDS= 11
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- number of dos NEDOS = 301 number of ions NIONS = 4
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- non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
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- total plane-waves NPLWV = 54432
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- max r-space proj IRMAX = 8979 max aug-charges IRDMAX= 4278
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- dimension x,y,z NGX = 36 NGY = 36 NGZ = 42
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- dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 42
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- support grid NGXF= 40 NGYF= 40 NGZF= 42
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- ions per type = 3 1
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- NGX,Y,Z is equivalent to a cutoff of 16.39, 16.39, 17.96 a.u.
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- NGXF,Y,Z is equivalent to a cutoff of 18.21, 18.21, 17.96 a.u.
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-
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-
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- I would recommend the setting:
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- dimension x,y,z NGX = 24 NGY = 24 NGZ = 25
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- SYSTEM = Untitled (VASP)
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- POSCAR = Untitled (VASP)
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-
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- Startparameter for this run:
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- NWRITE = 2 write-flag & timer
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- PREC = high medium, high low
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- ISTART = 0 job : 0-new 1-cont 2-samecut
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- ICHARG = 1 charge: 1-file 2-atom 10-const
292
- ISPIN = 1 spin polarized calculation?
293
- LNONCOLLINEAR = F non collinear calculations
294
- LSORBIT = F spin-orbit coupling
295
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
296
- LASPH = F aspherical Exc in radial PAW
297
- METAGGA= F non-selfconsistent MetaGGA calc.
298
-
299
- Electronic Relaxation 1
300
- ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 5.95 5.95 6.34*2*pi/ulx,y,z
301
- ENINI = 400.0 initial cutoff
302
- ENAUG = 555.0 eV augmentation charge cutoff
303
- NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
304
- EDIFF = 0.1E-04 stopping-criterion for ELM
305
- LREAL = T real-space projection
306
- LCOMPAT= F compatible to vasp.4.4
307
- LREAL_COMPAT= F compatible to vasp.4.5.1-3
308
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
309
- LMAXPAW = -100 max onsite density
310
- LMAXMIX = 2 max onsite mixed and CHGCAR
311
- VOSKOWN= 1 Vosko Wilk Nusair interpolation
312
- ROPT = -0.00040 -0.00040
313
- Ionic relaxation
314
- EDIFFG = -.2E-01 stopping-criterion for IOM
315
- NSW = 100 number of steps for IOM
316
- NBLOCK = 1; KBLOCK = 100 inner block; outer block
317
- IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
318
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
319
- ISIF = 3 stress and relaxation
320
- IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
321
- ISYM = 2 0-nonsym 1-usesym 2-fastsym
322
- LCORR = T Harris-Foulkes like correction to forces
323
-
324
- POTIM = 0.50 time-step for ionic-motion
325
- TEIN = 0.0 initial temperature
326
- TEBEG = 0.0; TEEND = 0.0 temperature during run
327
- SMASS = -3.00 Nose mass-parameter (am)
328
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.305E-27a.u.
329
- NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
330
- PSTRESS= 0.0 pullay stress
331
-
332
- Mass of Ions in am
333
- POMASS = 7.01 14.00
334
- Ionic Valenz
335
- ZVAL = 3.00 5.00
336
- Atomic Wigner-Seitz radii
337
- RWIGS = -1.00 -1.00
338
- NELECT = 14.0000 total number of electrons
339
- NUPDOWN= -1.0000 fix difference up-down
340
-
341
- DOS related values:
342
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
343
- ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
344
-
345
- Electronic relaxation 2 (details)
346
- IALGO = 38 algorithm
347
- LDIAG = T sub-space diagonalisation
348
- IMIX = 4 mixing-type and parameters
349
- AMIX = 0.40; BMIX = 1.00
350
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
351
- AMIN = 0.10
352
- WC = 100.; INIMIX= 1; MIXPRE= 1
353
-
354
- Intra band minimization:
355
- WEIMIN = 0.0010 energy-eigenvalue tresh-hold
356
- EBREAK = 0.23E-06 absolut break condition
357
- DEPER = 0.30 relativ break condition
358
-
359
- TIME = 0.10 timestep for ELM
360
-
361
- volume/ion in A,a.u. = 11.22 75.72
362
- Fermi-wavevector in a.u.,eV,Ry = 1.110258 16.771538 1.232673
363
-
364
- Second variation
365
- LSECVAR= F do a second variation
366
-
367
- Write flags
368
- LWAVE = T write WAVECAR
369
- LCHARG = T write CHGCAR
370
- LVTOT = F write LOCPOT, local potential
371
- LELF = F write electronic localiz. function (ELF)
372
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
373
-
374
-
375
- Dipole corrections
376
- IDIPOL = 0 1-x, 2-y, 3-z
377
- LDIPOL = F correct potential
378
-
379
-
380
-
381
- --------------------------------------------------------------------------------------------------------
382
-
383
-
384
- conjugate gradient relaxation of ions
385
- using selective dynamics as specified on POSCAR
386
- charge density will be updated during run
387
- non-spin polarized calculation
388
- Variant of blocked Davidson
389
- Davidson routine will perform the subspace rotation
390
- performe sub-space diagonalisation
391
- after iterative eigenvector-optimisation
392
- modified Broyden-mixing scheme, WC = 100.0
393
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
394
- Hartree-type preconditioning will be used
395
- using additional bands 4
396
- real space projection scheme for non local part
397
- calculate Harris-corrections to forces (improved forces if not selfconsistent
398
- )
399
- use gradient corrections
400
- use of overlap-Matrix (Vanderbilt PP)
401
- Gauss-broadening in eV SIGMA = 0.10
402
-
403
-
404
- --------------------------------------------------------------------------------------------------------
405
-
406
-
407
- energy-cutoff : 400.00
408
- volume of cell : 44.88
409
- direct lattice vectors reciprocal lattice vectors
410
- 3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000
411
- -1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000
412
- 0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646
413
-
414
- length of vectors
415
- 3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646
416
-
417
-
418
-
419
- k-points in units of 2pi/SCALE and weight: Automatic mesh
420
- 0.00000000 0.00000000 0.00000000 0.008
421
- 0.05477951 0.03162697 0.00000000 0.048
422
- 0.10955902 0.06325393 0.00000000 0.048
423
- 0.05477951 0.09488090 0.00000000 0.048
424
- 0.10955902 0.12650787 0.00000000 0.048
425
- 0.00000000 0.00000000 0.05144033 0.016
426
- 0.05477951 0.03162697 0.05144033 0.096
427
- 0.10955902 0.06325393 0.05144033 0.096
428
- 0.05477951 0.09488090 0.05144033 0.096
429
- 0.10955902 0.12650787 0.05144033 0.096
430
- 0.00000000 0.00000000 0.10288066 0.016
431
- 0.05477951 0.03162697 0.10288066 0.096
432
- 0.10955902 0.06325393 0.10288066 0.096
433
- 0.05477951 0.09488090 0.10288066 0.096
434
- 0.10955902 0.12650787 0.10288066 0.096
435
-
436
- k-points in reciprocal lattice and weights: Automatic mesh
437
- 0.00000000 0.00000000 0.00000000 0.008
438
- 0.20000000 0.00000000 0.00000000 0.048
439
- 0.40000000 0.00000000 0.00000000 0.048
440
- 0.20000000 0.20000000 0.00000000 0.048
441
- 0.40000000 0.20000000 0.00000000 0.048
442
- 0.00000000 0.00000000 0.20000000 0.016
443
- 0.20000000 0.00000000 0.20000000 0.096
444
- 0.40000000 0.00000000 0.20000000 0.096
445
- 0.20000000 0.20000000 0.20000000 0.096
446
- 0.40000000 0.20000000 0.20000000 0.096
447
- 0.00000000 0.00000000 0.40000000 0.016
448
- 0.20000000 0.00000000 0.40000000 0.096
449
- 0.40000000 0.00000000 0.40000000 0.096
450
- 0.20000000 0.20000000 0.40000000 0.096
451
- 0.40000000 0.20000000 0.40000000 0.096
452
-
453
- position of ions in fractional coordinates (direct lattice)
454
- 0.00000000 0.00000000 0.50000000
455
- 0.33333333 0.66666667 0.00000000
456
- 0.66666667 0.33333333 0.00000000
457
- 0.00000000 0.00000000 0.00000000
458
-
459
- position of ions in cartesian coordinates (Angst):
460
- 0.00000000 0.00000000 1.94400000
461
- 0.00000000 2.10790583 0.00000000
462
- 1.82550000 1.05395292 0.00000000
463
- 0.00000000 0.00000000 0.00000000
464
-
465
-
466
-
467
- --------------------------------------------------------------------------------------------------------
468
-
469
-
470
- k-point 1 : 0.00000.00000.0000 plane waves: 799
471
- k-point 2 : 0.20000.00000.0000 plane waves: 808
472
- k-point 3 : 0.40000.00000.0000 plane waves: 820
473
- k-point 4 : 0.20000.20000.0000 plane waves: 816
474
- k-point 5 : 0.40000.20000.0000 plane waves: 832
475
- k-point 6 : 0.00000.00000.2000 plane waves: 811
476
- k-point 7 : 0.20000.00000.2000 plane waves: 813
477
- k-point 8 : 0.40000.00000.2000 plane waves: 811
478
- k-point 9 : 0.20000.20000.2000 plane waves: 818
479
- k-point 10 : 0.40000.20000.2000 plane waves: 825
480
- k-point 11 : 0.00000.00000.4000 plane waves: 798
481
- k-point 12 : 0.20000.00000.4000 plane waves: 806
482
- k-point 13 : 0.40000.00000.4000 plane waves: 814
483
- k-point 14 : 0.20000.20000.4000 plane waves: 816
484
- k-point 15 : 0.40000.20000.4000 plane waves: 821
485
-
486
- maximum number of plane-waves: 832
487
- maximal index in each direction:
488
- IXMAX= 5 IYMAX= 5 IZMAX= 6
489
- IXMIN= -6 IYMIN= -6 IZMIN= -6
490
-
491
- NGX is ok and might be reduce to 24
492
- NGY is ok and might be reduce to 24
493
- NGZ is ok and might be reduce to 26
494
- For storing wavefunctions 2.15 MBYTES are necessary
495
- For predicting wavefunctions 0.92 MBYTES are necessary
496
- Broyden mixing: mesh for mixing (old mesh)
497
- NGX = 11 NGY = 11 NGZ = 13
498
- (NGX = 40 NGY = 40 NGZ = 42)
499
- gives a total of 1573 points
500
- initial charge density was supplied:
501
- charge density of overlapping atoms calculated
502
- number of electron 14.0000000 magnetization
503
- keeping initial charge density in first step
504
-
505
-
506
- --------------------------------------------------------------------------------------------------------
507
-
508
-
509
- Maximum index for non-local projection operator 8635
510
- Maximum index for augmentation-charges 3967 (set IRDMAX)
511
-
512
-
513
- --------------------------------------------------------------------------------------------------------
514
-
515
-
516
- First call to EWALD: gamma= 0.499
517
- Maximum number of real-space cells 3x 3x 3
518
- Maximum number of reciprocal cells 3x 3x 3
519
-
520
- FEWALD: VPU time 0.00: CPU time 0.00
521
-
522
-
523
- ----------------------------------------- Iteration 1( 1) ---------------------------------------
524
-
525
-
526
- POTLOK: VPU time 0.10: CPU time 0.10
527
- SETDIJ: VPU time 0.01: CPU time 0.01
528
- EDDAV : VPU time 5.36: CPU time 5.36
529
- DOS : VPU time 0.00: CPU time 0.00
530
- ------------------------------------------
531
- LOOP: VPU time 5.47: CPU time 5.47
532
-
533
- eigenvalue-minimisations : 330
534
- total energy-change (2. order) : 0.6417161E+02 (-0.7385601E+03)
535
- number of electron 14.0000000 magnetization
536
- augmentation part 14.0000000 magnetization
537
-
538
- Free energy of the ion-electron system (eV)
539
- ---------------------------------------------------
540
- alpha Z PSCENC = 35.67025997
541
- Ewald energy TEWEN = -415.66973263
542
- -1/2 Hartree DENC = -169.03877593
543
- -V(xc)+E(xc) XCENC = 53.03593714
544
- PAW double counting = 283.13993436 -356.00879020
545
- entropy T*S EENTRO = -0.00492590
546
- eigenvalues EBANDS = -241.16988776
547
- atomic energy EATOM = 874.21759459
548
- ---------------------------------------------------
549
- free energy TOTEN = 64.17161363 eV
550
-
551
- energy without entropy = 64.17653954 energy(sigma->0) = 64.17407658
552
-
553
-
554
- --------------------------------------------------------------------------------------------------------
555
-
556
-
557
-
558
-
559
- ----------------------------------------- Iteration 1( 2) ---------------------------------------
560
-
561
-
562
- EDDAV : VPU time 5.68: CPU time 5.68
563
- DOS : VPU time 0.00: CPU time 0.00
564
- ------------------------------------------
565
- LOOP: VPU time 5.68: CPU time 5.68
566
-
567
- eigenvalue-minimisations : 361
568
- total energy-change (2. order) :-0.7595454E+02 (-0.6917376E+02)
569
- number of electron 14.0000000 magnetization
570
- augmentation part 14.0000000 magnetization
571
-
572
- Free energy of the ion-electron system (eV)
573
- ---------------------------------------------------
574
- alpha Z PSCENC = 35.67025997
575
- Ewald energy TEWEN = -415.66973263
576
- -1/2 Hartree DENC = -169.03877593
577
- -V(xc)+E(xc) XCENC = 53.03593714
578
- PAW double counting = 283.13993436 -356.00879020
579
- entropy T*S EENTRO = 0.00000000
580
- eigenvalues EBANDS = -317.12935498
581
- atomic energy EATOM = 874.21759459
582
- ---------------------------------------------------
583
- free energy TOTEN = -11.78292768 eV
584
-
585
- energy without entropy = -11.78292768 energy(sigma->0) = -11.78292768
586
-
587
-
588
- --------------------------------------------------------------------------------------------------------
589
-
590
-
591
-
592
-
593
- ----------------------------------------- Iteration 1( 3) ---------------------------------------
594
-
595
-
596
- EDDAV : VPU time 6.14: CPU time 6.14
597
- DOS : VPU time 0.00: CPU time 0.00
598
- ------------------------------------------
599
- LOOP: VPU time 6.14: CPU time 6.14
600
-
601
- eigenvalue-minimisations : 402
602
- total energy-change (2. order) :-0.7783831E+01 (-0.7725892E+01)
603
- number of electron 14.0000000 magnetization
604
- augmentation part 14.0000000 magnetization
605
-
606
- Free energy of the ion-electron system (eV)
607
- ---------------------------------------------------
608
- alpha Z PSCENC = 35.67025997
609
- Ewald energy TEWEN = -415.66973263
610
- -1/2 Hartree DENC = -169.03877593
611
- -V(xc)+E(xc) XCENC = 53.03593714
612
- PAW double counting = 283.13993436 -356.00879020
613
- entropy T*S EENTRO = 0.00000000
614
- eigenvalues EBANDS = -324.91318637
615
- atomic energy EATOM = 874.21759459
616
- ---------------------------------------------------
617
- free energy TOTEN = -19.56675908 eV
618
-
619
- energy without entropy = -19.56675908 energy(sigma->0) = -19.56675908
620
-
621
-
622
- --------------------------------------------------------------------------------------------------------
623
-
624
-
625
-
626
-
627
- ----------------------------------------- Iteration 1( 4) ---------------------------------------
628
-
629
-
630
- EDDAV : VPU time 5.76: CPU time 5.76
631
- DOS : VPU time 0.00: CPU time 0.00
632
- ------------------------------------------
633
- LOOP: VPU time 5.76: CPU time 5.76
634
-
635
- eigenvalue-minimisations : 369
636
- total energy-change (2. order) :-0.1761451E+00 (-0.1759363E+00)
637
- number of electron 14.0000000 magnetization
638
- augmentation part 14.0000000 magnetization
639
-
640
- Free energy of the ion-electron system (eV)
641
- ---------------------------------------------------
642
- alpha Z PSCENC = 35.67025997
643
- Ewald energy TEWEN = -415.66973263
644
- -1/2 Hartree DENC = -169.03877593
645
- -V(xc)+E(xc) XCENC = 53.03593714
646
- PAW double counting = 283.13993436 -356.00879020
647
- entropy T*S EENTRO = 0.00000000
648
- eigenvalues EBANDS = -325.08933144
649
- atomic energy EATOM = 874.21759459
650
- ---------------------------------------------------
651
- free energy TOTEN = -19.74290414 eV
652
-
653
- energy without entropy = -19.74290414 energy(sigma->0) = -19.74290414
654
-
655
-
656
- --------------------------------------------------------------------------------------------------------
657
-
658
-
659
-
660
-
661
- ----------------------------------------- Iteration 1( 5) ---------------------------------------
662
-
663
-
664
- EDDAV : VPU time 5.87: CPU time 5.87
665
- DOS : VPU time 0.00: CPU time 0.00
666
- CHARGE: VPU time 0.32: CPU time 0.33
667
- MIXING: VPU time 0.00: CPU time 0.00
668
- ------------------------------------------
669
- LOOP: VPU time 6.20: CPU time 6.20
670
-
671
- eigenvalue-minimisations : 378
672
- total energy-change (2. order) :-0.2190157E-02 (-0.2189949E-02)
673
- number of electron 14.0000043 magnetization
674
- augmentation part 4.1498513 magnetization
675
-
676
- Broyden mixing:
677
- rms(total) = 0.98866E+00 rms(broyden)= 0.98789E+00
678
- rms(prec ) = 0.31917E+01
679
- weight for this iteration 100.00
680
-
681
- Free energy of the ion-electron system (eV)
682
- ---------------------------------------------------
683
- alpha Z PSCENC = 35.67025997
684
- Ewald energy TEWEN = -415.66973263
685
- -1/2 Hartree DENC = -169.03877593
686
- -V(xc)+E(xc) XCENC = 53.03593714
687
- PAW double counting = 283.13993436 -356.00879020
688
- entropy T*S EENTRO = 0.00000000
689
- eigenvalues EBANDS = -325.09152159
690
- atomic energy EATOM = 874.21759459
691
- ---------------------------------------------------
692
- free energy TOTEN = -19.74509430 eV
693
-
694
- energy without entropy = -19.74509430 energy(sigma->0) = -19.74509430
695
-
696
-
697
- --------------------------------------------------------------------------------------------------------
698
-
699
-
700
-
701
-
702
- ----------------------------------------- Iteration 1( 6) ---------------------------------------
703
-
704
-
705
- POTLOK: VPU time 0.10: CPU time 0.10
706
- SETDIJ: VPU time 0.01: CPU time 0.01
707
- EDDAV : VPU time 5.58: CPU time 5.58
708
- DOS : VPU time 0.00: CPU time 0.00
709
- CHARGE: VPU time 0.33: CPU time 0.33
710
- MIXING: VPU time 0.00: CPU time 0.00
711
- ------------------------------------------
712
- LOOP: VPU time 6.03: CPU time 6.03
713
-
714
- eigenvalue-minimisations : 354
715
- total energy-change (2. order) : 0.3892520E+01 (-0.2804809E+01)
716
- number of electron 14.0000040 magnetization
717
- augmentation part 3.9626336 magnetization
718
-
719
- Broyden mixing:
720
- rms(total) = 0.47838E+00 rms(broyden)= 0.47719E+00
721
- rms(prec ) = 0.10246E+01
722
- weight for this iteration 100.00
723
-
724
- eigenvalues of (default mixing * dielectric matrix)
725
- average eigenvalue GAMMA= 0.6872
726
- 0.6872
727
-
728
- Free energy of the ion-electron system (eV)
729
- ---------------------------------------------------
730
- alpha Z PSCENC = 35.67025997
731
- Ewald energy TEWEN = -415.66973263
732
- -1/2 Hartree DENC = -193.83262180
733
- -V(xc)+E(xc) XCENC = 54.65394052
734
- PAW double counting = 331.70398145 -404.79128423
735
- entropy T*S EENTRO = 0.00000000
736
- eigenvalues EBANDS = -297.80471244
737
- atomic energy EATOM = 874.21759459
738
- ---------------------------------------------------
739
- free energy TOTEN = -15.85257458 eV
740
-
741
- energy without entropy = -15.85257458 energy(sigma->0) = -15.85257458
742
-
743
-
744
- --------------------------------------------------------------------------------------------------------
745
-
746
-
747
-
748
-
749
- ----------------------------------------- Iteration 1( 7) ---------------------------------------
750
-
751
-
752
- POTLOK: VPU time 0.10: CPU time 0.10
753
- SETDIJ: VPU time 0.01: CPU time 0.01
754
- EDDAV : VPU time 5.42: CPU time 5.41
755
- DOS : VPU time 0.00: CPU time 0.00
756
- CHARGE: VPU time 0.32: CPU time 0.33
757
- MIXING: VPU time 0.00: CPU time 0.00
758
- ------------------------------------------
759
- LOOP: VPU time 5.86: CPU time 5.86
760
-
761
- eigenvalue-minimisations : 339
762
- total energy-change (2. order) : 0.1741105E+00 (-0.1173720E+00)
763
- number of electron 14.0000041 magnetization
764
- augmentation part 3.9846062 magnetization
765
-
766
- Broyden mixing:
767
- rms(total) = 0.20150E+00 rms(broyden)= 0.20150E+00
768
- rms(prec ) = 0.50119E+00
769
- weight for this iteration 100.00
770
-
771
- eigenvalues of (default mixing * dielectric matrix)
772
- average eigenvalue GAMMA= 1.8415
773
- 0.8204 2.8626
774
-
775
- Free energy of the ion-electron system (eV)
776
- ---------------------------------------------------
777
- alpha Z PSCENC = 35.67025997
778
- Ewald energy TEWEN = -415.66973263
779
- -1/2 Hartree DENC = -189.91075728
780
- -V(xc)+E(xc) XCENC = 54.28748646
781
- PAW double counting = 329.91354695 -403.14964944
782
- entropy T*S EENTRO = 0.00000000
783
- eigenvalues EBANDS = -301.03721264
784
- atomic energy EATOM = 874.21759459
785
- ---------------------------------------------------
786
- free energy TOTEN = -15.67846403 eV
787
-
788
- energy without entropy = -15.67846403 energy(sigma->0) = -15.67846403
789
-
790
-
791
- --------------------------------------------------------------------------------------------------------
792
-
793
-
794
-
795
-
796
- ----------------------------------------- Iteration 1( 8) ---------------------------------------
797
-
798
-
799
- POTLOK: VPU time 0.10: CPU time 0.10
800
- SETDIJ: VPU time 0.01: CPU time 0.01
801
- EDDAV : VPU time 5.87: CPU time 5.87
802
- DOS : VPU time 0.00: CPU time 0.00
803
- CHARGE: VPU time 0.33: CPU time 0.33
804
- MIXING: VPU time 0.00: CPU time 0.00
805
- ------------------------------------------
806
- LOOP: VPU time 6.32: CPU time 6.32
807
-
808
- eigenvalue-minimisations : 378
809
- total energy-change (2. order) : 0.1926915E-01 (-0.5667907E-01)
810
- number of electron 14.0000041 magnetization
811
- augmentation part 3.9777476 magnetization
812
-
813
- Broyden mixing:
814
- rms(total) = 0.10530E+00 rms(broyden)= 0.10522E+00
815
- rms(prec ) = 0.20258E+00
816
- weight for this iteration 100.00
817
-
818
- eigenvalues of (default mixing * dielectric matrix)
819
- average eigenvalue GAMMA= 1.3830
820
- 0.8443 1.1810 2.1236
821
-
822
- Free energy of the ion-electron system (eV)
823
- ---------------------------------------------------
824
- alpha Z PSCENC = 35.67025997
825
- Ewald energy TEWEN = -415.66973263
826
- -1/2 Hartree DENC = -192.91580880
827
- -V(xc)+E(xc) XCENC = 54.25371519
828
- PAW double counting = 347.48441572 -420.86867251
829
- entropy T*S EENTRO = 0.00000000
830
- eigenvalues EBANDS = -297.83096641
831
- atomic energy EATOM = 874.21759459
832
- ---------------------------------------------------
833
- free energy TOTEN = -15.65919488 eV
834
-
835
- energy without entropy = -15.65919488 energy(sigma->0) = -15.65919488
836
-
837
-
838
- --------------------------------------------------------------------------------------------------------
839
-
840
-
841
-
842
-
843
- ----------------------------------------- Iteration 1( 9) ---------------------------------------
844
-
845
-
846
- POTLOK: VPU time 0.10: CPU time 0.10
847
- SETDIJ: VPU time 0.01: CPU time 0.01
848
- EDDAV : VPU time 5.59: CPU time 5.59
849
- DOS : VPU time 0.00: CPU time 0.00
850
- CHARGE: VPU time 0.33: CPU time 0.33
851
- MIXING: VPU time 0.00: CPU time 0.00
852
- ------------------------------------------
853
- LOOP: VPU time 6.04: CPU time 6.04
854
-
855
- eigenvalue-minimisations : 354
856
- total energy-change (2. order) : 0.1709503E-01 (-0.8172135E-02)
857
- number of electron 14.0000041 magnetization
858
- augmentation part 3.9735393 magnetization
859
-
860
- Broyden mixing:
861
- rms(total) = 0.26618E-01 rms(broyden)= 0.26572E-01
862
- rms(prec ) = 0.65399E-01
863
- weight for this iteration 100.00
864
-
865
- eigenvalues of (default mixing * dielectric matrix)
866
- average eigenvalue GAMMA= 1.7548
867
- 0.9090 0.9090 2.6007 2.6007
868
-
869
- Free energy of the ion-electron system (eV)
870
- ---------------------------------------------------
871
- alpha Z PSCENC = 35.67025997
872
- Ewald energy TEWEN = -415.66973263
873
- -1/2 Hartree DENC = -192.73205222
874
- -V(xc)+E(xc) XCENC = 54.29239422
875
- PAW double counting = 343.22736087 -416.46103878
876
- entropy T*S EENTRO = 0.00000000
877
- eigenvalues EBANDS = -298.18688586
878
- atomic energy EATOM = 874.21759459
879
- ---------------------------------------------------
880
- free energy TOTEN = -15.64209986 eV
881
-
882
- energy without entropy = -15.64209986 energy(sigma->0) = -15.64209986
883
-
884
-
885
- --------------------------------------------------------------------------------------------------------
886
-
887
-
888
-
889
-
890
- ----------------------------------------- Iteration 1( 10) ---------------------------------------
891
-
892
-
893
- POTLOK: VPU time 0.10: CPU time 0.10
894
- SETDIJ: VPU time 0.01: CPU time 0.01
895
- EDDAV : VPU time 5.66: CPU time 5.66
896
- DOS : VPU time 0.00: CPU time 0.00
897
- CHARGE: VPU time 0.33: CPU time 0.33
898
- MIXING: VPU time 0.00: CPU time 0.00
899
- ------------------------------------------
900
- LOOP: VPU time 6.11: CPU time 6.11
901
-
902
- eigenvalue-minimisations : 360
903
- total energy-change (2. order) :-0.5871712E-03 (-0.9194820E-03)
904
- number of electron 14.0000041 magnetization
905
- augmentation part 3.9758445 magnetization
906
-
907
- Broyden mixing:
908
- rms(total) = 0.60937E-02 rms(broyden)= 0.60771E-02
909
- rms(prec ) = 0.22889E-01
910
- weight for this iteration 100.00
911
-
912
- eigenvalues of (default mixing * dielectric matrix)
913
- average eigenvalue GAMMA= 1.5572
914
- 2.7822 2.4437 0.9363 0.8468 0.7770
915
-
916
- Free energy of the ion-electron system (eV)
917
- ---------------------------------------------------
918
- alpha Z PSCENC = 35.67025997
919
- Ewald energy TEWEN = -415.66973263
920
- -1/2 Hartree DENC = -192.71365414
921
- -V(xc)+E(xc) XCENC = 54.26431363
922
- PAW double counting = 344.05483115 -417.18667835
923
- entropy T*S EENTRO = 0.00000000
924
- eigenvalues EBANDS = -298.27962125
925
- atomic energy EATOM = 874.21759459
926
- ---------------------------------------------------
927
- free energy TOTEN = -15.64268703 eV
928
-
929
- energy without entropy = -15.64268703 energy(sigma->0) = -15.64268703
930
-
931
-
932
- --------------------------------------------------------------------------------------------------------
933
-
934
-
935
-
936
-
937
- ----------------------------------------- Iteration 1( 11) ---------------------------------------
938
-
939
-
940
- POTLOK: VPU time 0.10: CPU time 0.10
941
- SETDIJ: VPU time 0.01: CPU time 0.01
942
- EDDAV : VPU time 5.75: CPU time 5.75
943
- DOS : VPU time 0.00: CPU time 0.00
944
- CHARGE: VPU time 0.33: CPU time 0.33
945
- MIXING: VPU time 0.00: CPU time 0.00
946
- ------------------------------------------
947
- LOOP: VPU time 6.20: CPU time 6.20
948
-
949
- eigenvalue-minimisations : 368
950
- total energy-change (2. order) : 0.1682924E-03 (-0.5533940E-04)
951
- number of electron 14.0000041 magnetization
952
- augmentation part 3.9750828 magnetization
953
-
954
- Broyden mixing:
955
- rms(total) = 0.15799E-02 rms(broyden)= 0.15798E-02
956
- rms(prec ) = 0.53439E-02
957
- weight for this iteration 100.00
958
-
959
- eigenvalues of (default mixing * dielectric matrix)
960
- average eigenvalue GAMMA= 1.6534
961
- 2.6544 2.6544 1.8028 1.0658 0.8714 0.8714
962
-
963
- Free energy of the ion-electron system (eV)
964
- ---------------------------------------------------
965
- alpha Z PSCENC = 35.67025997
966
- Ewald energy TEWEN = -415.66973263
967
- -1/2 Hartree DENC = -192.89382408
968
- -V(xc)+E(xc) XCENC = 54.27305921
969
- PAW double counting = 344.48987595 -417.62421972
970
- entropy T*S EENTRO = 0.00000000
971
- eigenvalues EBANDS = -298.10553201
972
- atomic energy EATOM = 874.21759459
973
- ---------------------------------------------------
974
- free energy TOTEN = -15.64251873 eV
975
-
976
- energy without entropy = -15.64251873 energy(sigma->0) = -15.64251873
977
-
978
-
979
- --------------------------------------------------------------------------------------------------------
980
-
981
-
982
-
983
-
984
- ----------------------------------------- Iteration 1( 12) ---------------------------------------
985
-
986
-
987
- POTLOK: VPU time 0.10: CPU time 0.10
988
- SETDIJ: VPU time 0.01: CPU time 0.01
989
- EDDAV : VPU time 5.66: CPU time 5.66
990
- DOS : VPU time 0.00: CPU time 0.00
991
- CHARGE: VPU time 0.33: CPU time 0.33
992
- MIXING: VPU time 0.00: CPU time 0.00
993
- ------------------------------------------
994
- LOOP: VPU time 6.11: CPU time 6.11
995
-
996
- eigenvalue-minimisations : 360
997
- total energy-change (2. order) :-0.1179810E-05 (-0.1081844E-04)
998
- number of electron 14.0000041 magnetization
999
- augmentation part 3.9746962 magnetization
1000
-
1001
- Broyden mixing:
1002
- rms(total) = 0.14135E-02 rms(broyden)= 0.14111E-02
1003
- rms(prec ) = 0.31668E-02
1004
- weight for this iteration 100.00
1005
-
1006
- eigenvalues of (default mixing * dielectric matrix)
1007
- average eigenvalue GAMMA= 1.6984
1008
- 3.1932 2.5892 2.3531 0.9025 0.9025 0.8768 1.0717
1009
-
1010
- Free energy of the ion-electron system (eV)
1011
- ---------------------------------------------------
1012
- alpha Z PSCENC = 35.67025997
1013
- Ewald energy TEWEN = -415.66973263
1014
- -1/2 Hartree DENC = -192.95548968
1015
- -V(xc)+E(xc) XCENC = 54.27717940
1016
- PAW double counting = 344.53786311 -417.68144132
1017
- entropy T*S EENTRO = 0.00000000
1018
- eigenvalues EBANDS = -298.03875336
1019
- atomic energy EATOM = 874.21759459
1020
- ---------------------------------------------------
1021
- free energy TOTEN = -15.64251991 eV
1022
-
1023
- energy without entropy = -15.64251991 energy(sigma->0) = -15.64251991
1024
-
1025
-
1026
- --------------------------------------------------------------------------------------------------------
1027
-
1028
-
1029
-
1030
-
1031
- ----------------------------------------- Iteration 1( 13) ---------------------------------------
1032
-
1033
-
1034
- POTLOK: VPU time 0.10: CPU time 0.10
1035
- SETDIJ: VPU time 0.01: CPU time 0.01
1036
- EDDAV : VPU time 5.24: CPU time 5.25
1037
- DOS : VPU time 0.00: CPU time 0.00
1038
- ------------------------------------------
1039
- LOOP: VPU time 5.36: CPU time 5.36
1040
-
1041
- eigenvalue-minimisations : 324
1042
- total energy-change (2. order) : 0.2284290E-05 (-0.2823499E-05)
1043
- number of electron 14.0000041 magnetization
1044
- augmentation part 3.9746962 magnetization
1045
-
1046
- Free energy of the ion-electron system (eV)
1047
- ---------------------------------------------------
1048
- alpha Z PSCENC = 35.67025997
1049
- Ewald energy TEWEN = -415.66973263
1050
- -1/2 Hartree DENC = -192.95420239
1051
- -V(xc)+E(xc) XCENC = 54.27665999
1052
- PAW double counting = 344.52273529 -417.67036409
1053
- entropy T*S EENTRO = 0.00000000
1054
- eigenvalues EBANDS = -298.03546836
1055
- atomic energy EATOM = 874.21759459
1056
- ---------------------------------------------------
1057
- free energy TOTEN = -15.64251763 eV
1058
-
1059
- energy without entropy = -15.64251763 energy(sigma->0) = -15.64251763
1060
-
1061
-
1062
- --------------------------------------------------------------------------------------------------------
1063
-
1064
-
1065
-
1066
-
1067
- average (electrostatic) potential at core
1068
- the test charge radii are 0.8577 0.7536
1069
- (the norm of the test charge is 1.0000)
1070
- 1 -14.9300 2 -15.2404 3 -15.2404 4 -66.0750
1071
-
1072
-
1073
-
1074
- E-fermi : 0.4142 XC(G=0): -8.6555 alpha+bet :-10.7236
1075
- add alpha+bet to get absolut eigen values
1076
-
1077
- k-point 1 : 0.0000 0.0000 0.0000
1078
- band No. band energies occupation
1079
- 1 -44.7752 2.00000
1080
- 2 -44.4469 2.00000
1081
- 3 -44.3067 2.00000
1082
- 4 -11.5753 2.00000
1083
- 5 -1.6786 2.00000
1084
- 6 -0.3228 2.00000
1085
- 7 -0.3228 2.00000
1086
- 8 0.8988 0.00000
1087
- 9 7.1430 0.00000
1088
- 10 7.1431 0.00000
1089
- 11 8.0058 0.00000
1090
-
1091
- k-point 2 : 0.2000 0.0000 0.0000
1092
- band No. band energies occupation
1093
- 1 -44.7471 2.00000
1094
- 2 -44.4740 2.00000
1095
- 3 -44.3068 2.00000
1096
- 4 -11.5397 2.00000
1097
- 5 -1.4310 2.00000
1098
- 6 -1.3725 2.00000
1099
- 7 -0.7313 2.00000
1100
- 8 1.9282 0.00000
1101
- 9 6.9965 0.00000
1102
- 10 7.5981 0.00000
1103
- 11 8.1157 0.00000
1104
-
1105
- k-point 3 : 0.4000 0.0000 0.0000
1106
- band No. band energies occupation
1107
- 1 -44.6818 2.00000
1108
- 2 -44.5375 2.00000
1109
- 3 -44.3069 2.00000
1110
- 4 -11.4822 2.00000
1111
- 5 -2.3113 2.00000
1112
- 6 -1.2660 2.00000
1113
- 7 -0.9677 2.00000
1114
- 8 3.4682 0.00000
1115
- 9 5.3869 0.00000
1116
- 10 6.9141 0.00000
1117
- 11 9.0877 0.00000
1118
-
1119
- k-point 4 : 0.2000 0.2000 0.0000
1120
- band No. band energies occupation
1121
- 1 -44.6981 2.00000
1122
- 2 -44.5215 2.00000
1123
- 3 -44.3069 2.00000
1124
- 4 -11.4939 2.00000
1125
- 5 -2.0438 2.00000
1126
- 6 -1.3389 2.00000
1127
- 7 -1.0668 2.00000
1128
- 8 3.0941 0.00000
1129
- 9 6.4002 0.00000
1130
- 10 7.2288 0.00000
1131
- 11 8.0434 0.00000
1132
-
1133
- k-point 5 : 0.4000 0.2000 0.0000
1134
- band No. band energies occupation
1135
- 1 -44.6428 2.00000
1136
- 2 -44.5759 2.00000
1137
- 3 -44.3072 2.00000
1138
- 4 -11.4664 2.00000
1139
- 5 -2.3105 2.00000
1140
- 6 -1.7269 2.00000
1141
- 7 -0.8170 2.00000
1142
- 8 4.6899 0.00000
1143
- 9 4.8928 0.00000
1144
- 10 7.2346 0.00000
1145
- 11 7.7341 0.00000
1146
-
1147
- k-point 6 : 0.0000 0.0000 0.2000
1148
- band No. band energies occupation
1149
- 1 -44.7744 2.00000
1150
- 2 -44.4469 2.00000
1151
- 3 -44.3072 2.00000
1152
- 4 -11.5963 2.00000
1153
- 5 -2.2107 2.00000
1154
- 6 -0.2539 2.00000
1155
- 7 -0.2539 2.00000
1156
- 8 1.8944 0.00000
1157
- 9 7.3728 0.00000
1158
- 10 7.3729 0.00000
1159
- 11 7.5361 0.00000
1160
-
1161
- k-point 7 : 0.2000 0.0000 0.2000
1162
- band No. band energies occupation
1163
- 1 -44.7464 2.00000
1164
- 2 -44.4739 2.00000
1165
- 3 -44.3071 2.00000
1166
- 4 -11.5664 2.00000
1167
- 5 -1.9580 2.00000
1168
- 6 -0.9769 2.00000
1169
- 7 -0.6488 2.00000
1170
- 8 2.3995 0.00000
1171
- 9 6.7081 0.00000
1172
- 10 7.8277 0.00000
1173
- 11 8.2813 0.00000
1174
-
1175
- k-point 8 : 0.4000 0.0000 0.2000
1176
- band No. band energies occupation
1177
- 1 -44.6815 2.00000
1178
- 2 -44.5373 2.00000
1179
- 3 -44.3068 2.00000
1180
- 4 -11.5188 2.00000
1181
- 5 -2.1116 2.00000
1182
- 6 -1.1695 2.00000
1183
- 7 -0.9850 2.00000
1184
- 8 2.8589 0.00000
1185
- 9 4.9999 0.00000
1186
- 10 8.3212 0.00000
1187
- 11 8.6835 0.00000
1188
-
1189
- k-point 9 : 0.2000 0.2000 0.2000
1190
- band No. band energies occupation
1191
- 1 -44.6977 2.00000
1192
- 2 -44.5214 2.00000
1193
- 3 -44.3070 2.00000
1194
- 4 -11.5285 2.00000
1195
- 5 -1.9338 2.00000
1196
- 6 -1.2167 2.00000
1197
- 7 -1.0775 2.00000
1198
- 8 2.8314 0.00000
1199
- 9 5.9270 0.00000
1200
- 10 6.8823 0.00000
1201
- 11 9.2092 0.00000
1202
-
1203
- k-point 10 : 0.4000 0.2000 0.2000
1204
- band No. band energies occupation
1205
- 1 -44.6426 2.00000
1206
- 2 -44.5757 2.00000
1207
- 3 -44.3069 2.00000
1208
- 4 -11.5061 2.00000
1209
- 5 -2.0944 2.00000
1210
- 6 -1.5820 2.00000
1211
- 7 -0.7495 2.00000
1212
- 8 3.2419 0.00000
1213
- 9 4.5245 0.00000
1214
- 10 7.4654 0.00000
1215
- 11 8.7948 0.00000
1216
-
1217
- k-point 11 : 0.0000 0.0000 0.4000
1218
- band No. band energies occupation
1219
- 1 -44.7730 2.00000
1220
- 2 -44.4467 2.00000
1221
- 3 -44.3080 2.00000
1222
- 4 -11.6298 2.00000
1223
- 5 -2.7529 2.00000
1224
- 6 -0.1338 2.00000
1225
- 7 -0.1338 2.00000
1226
- 8 3.4785 0.00000
1227
- 9 6.6200 0.00000
1228
- 10 7.8362 0.00000
1229
- 11 7.8363 0.00000
1230
-
1231
- k-point 12 : 0.2000 0.0000 0.4000
1232
- band No. band energies occupation
1233
- 1 -44.7453 2.00000
1234
- 2 -44.4738 2.00000
1235
- 3 -44.3075 2.00000
1236
- 4 -11.6090 2.00000
1237
- 5 -2.3352 2.00000
1238
- 6 -0.7410 2.00000
1239
- 7 -0.5072 2.00000
1240
- 8 3.0546 0.00000
1241
- 9 6.7744 0.00000
1242
- 10 8.0245 0.00000
1243
- 11 8.6659 0.00000
1244
-
1245
- k-point 13 : 0.4000 0.0000 0.4000
1246
- band No. band energies occupation
1247
- 1 -44.6811 2.00000
1248
- 2 -44.5370 2.00000
1249
- 3 -44.3068 2.00000
1250
- 4 -11.5771 2.00000
1251
- 5 -1.6163 2.00000
1252
- 6 -1.1166 2.00000
1253
- 7 -1.0021 2.00000
1254
- 8 1.7075 0.00000
1255
- 9 5.7391 0.00000
1256
- 10 7.8652 0.00000
1257
- 11 7.9180 0.00000
1258
-
1259
- k-point 14 : 0.2000 0.2000 0.4000
1260
- band No. band energies occupation
1261
- 1 -44.6970 2.00000
1262
- 2 -44.5213 2.00000
1263
- 3 -44.3069 2.00000
1264
- 4 -11.5837 2.00000
1265
- 5 -1.6534 2.00000
1266
- 6 -1.1931 2.00000
1267
- 7 -0.9964 2.00000
1268
- 8 2.3472 0.00000
1269
- 9 5.1523 0.00000
1270
- 10 7.4863 0.00000
1271
- 11 9.6653 0.00000
1272
-
1273
- k-point 15 : 0.4000 0.2000 0.4000
1274
- band No. band energies occupation
1275
- 1 -44.6424 2.00000
1276
- 2 -44.5754 2.00000
1277
- 3 -44.3066 2.00000
1278
- 4 -11.5693 2.00000
1279
- 5 -1.6187 2.00000
1280
- 6 -1.2972 2.00000
1281
- 7 -0.6644 2.00000
1282
- 8 1.7153 0.00000
1283
- 9 3.7586 0.00000
1284
- 10 8.1158 0.00000
1285
- 11 9.8963 0.00000
1286
-
1287
-
1288
- --------------------------------------------------------------------------------------------------------
1289
-
1290
-
1291
- soft charge-density along one line, spin component 1
1292
- 0 1 2 3 4 5 6 7 8 9
1293
- x 10.0253 3.5819 0.9488 0.7282 -0.0415 -0.0479 -0.0072 -0.0056 -0.0011 -0.0001
1294
- x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1295
- y 10.0253 3.5819 0.9488 0.7282 -0.0415 -0.0479 -0.0072 -0.0056 -0.0011 -0.0001
1296
- y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1297
- z 10.0253 5.1290 3.0778 0.8111 0.5492 0.0331 0.0258 -0.0192 -0.0053 -0.0031
1298
- z -0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1299
- z 0.0000 0.0000
1300
- total charge-density along one line
1301
- x 14.0000 3.7664 1.0888 2.0330 -0.0008 -0.0351 -0.0231 -0.0066 -0.0014 0.0009
1302
- x 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
1303
- x 0.0000
1304
- y 14.0000 3.7664 1.0888 2.0330 -0.0008 -0.0351 -0.0231 -0.0066 -0.0014 0.0009
1305
- y 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
1306
- y 0.0000
1307
- z 14.0000 6.4846 5.9943 1.5402 1.6032 0.2066 0.1323 -0.0168 -0.0194 -0.0040
1308
- z 0.0027 0.0003 -0.0010 -0.0002 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0000
1309
- z 0.0000 0.0000
1310
-
1311
- pseudopotential strength for first ion, spin component: 1
1312
- -52.567 9.937 0.000 0.000 0.000 0.000 0.000 0.000
1313
- 9.937 -0.721 0.000 0.000 0.000 0.000 0.000 0.000
1314
- 0.000 0.000 -0.956 0.000 0.000 0.273 0.000 0.000
1315
- 0.000 0.000 0.000 -0.972 0.000 0.000 0.272 0.000
1316
- 0.000 0.000 0.000 0.000 -0.956 0.000 0.000 0.273
1317
- 0.000 0.000 0.273 0.000 0.000 1.755 0.000 0.000
1318
- 0.000 0.000 0.000 0.272 0.000 0.000 1.757 0.000
1319
- 0.000 0.000 0.000 0.000 0.273 0.000 0.000 1.755
1320
- total augmentation occupancy for first ion, spin component: 1
1321
- 2.034 0.199 0.000 0.000 0.000 0.000 0.000 0.000
1322
- 0.199 1.235 0.000 0.000 0.000 0.000 0.000 0.000
1323
- 0.000 0.000 0.051 -0.010 0.013 -0.008 0.002 -0.002
1324
- 0.000 0.000 -0.010 0.243 -0.008 0.001 -0.049 0.001
1325
- 0.000 0.000 0.013 -0.008 0.057 -0.002 0.002 -0.009
1326
- 0.000 0.000 -0.008 0.001 -0.002 0.001 0.000 0.000
1327
- 0.000 0.000 0.002 -0.049 0.002 0.000 0.010 0.000
1328
- 0.000 0.000 -0.002 0.001 -0.009 0.000 0.000 0.001
1329
-
1330
-
1331
- ------------------------ aborting loop because EDIFF is reached ----------------------------------------
1332
-
1333
-
1334
-
1335
-
1336
- --------------------------------------------------------------------------------------------------------
1337
-
1338
-
1339
- CHARGE: VPU time 0.33: CPU time 0.33
1340
- FORLOC: VPU time 0.01: CPU time 0.01
1341
- FORNL : VPU time 2.11: CPU time 2.11
1342
- STRESS: VPU time 6.30: CPU time 6.30
1343
- FORHAR: VPU time 0.02: CPU time 0.02
1344
- MIXING: VPU time 0.00: CPU time 0.00
1345
-
1346
-
1347
- --------------------------------------------------------------------------------------------------------
1348
-
1349
-
1350
-
1351
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
1352
- ---------------------------------------------------
1353
- free energy TOTEN = -15.642518 eV
1354
-
1355
- energy without entropy= -15.642518 energy(sigma->0) = -15.642518
1356
-
1357
-
1358
- FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
1359
- Direction X Y Z XY YZ ZX
1360
- --------------------------------------------------------------------------------------
1361
- Alpha Z 35.67 35.67 35.67
1362
- Ewald -100.82 -100.82 -214.04 0.00 0.00 0.00
1363
- Hartree 92.72 92.72 7.54 0.00 0.00 0.00
1364
- E(xc) -58.30 -58.30 -58.37 0.00 0.00 0.00
1365
- Local -33.89 -33.89 165.29 0.00 0.00 0.00
1366
- n-local -71.02 -71.23 -70.58 0.19 0.44 0.44
1367
- augment -25.95 -25.95 -25.85 0.00 0.00 0.00
1368
- Kinetic 159.88 162.58 159.90 -3.65 -2.55 -2.48
1369
- -------------------------------------------------------------------------------------
1370
- Total -0.46 -0.46 -0.43 0.00 0.00 0.00
1371
- in kB -16.26 -16.26 -15.34 0.00 0.00 0.00
1372
- external pressure = -15.95 kB Pullay stress = 0.00 kB
1373
-
1374
-
1375
- VOLUME and BASIS-vectors are now :
1376
- -----------------------------------------------------------------------------
1377
- energy-cutoff : 400.00
1378
- volume of cell : 44.88
1379
- direct lattice vectors reciprocal lattice vectors
1380
- 3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000
1381
- -1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000
1382
- 0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646
1383
-
1384
- length of vectors
1385
- 3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646
1386
-
1387
-
1388
- FORCES acting on ions
1389
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
1390
- -----------------------------------------------------------------------------------------------
1391
- -.301E-14 0.343E-14 -.768E-14 0.138E-14 -.429E-15 0.235E-14 0.134E-23 0.232E-23 -.224E-24 -.130E-14 -.329E-14 -.186E-14
1392
- 0.717E-05 0.203E-04 -.980E-15 -.364E-11 0.212E-11 -.349E-15 -.545E-17 -.728E-17 0.652E-19 0.742E-07 0.200E-05 0.424E-14
1393
- -.717E-05 -.203E-04 -.153E-14 0.364E-11 -.213E-11 -.350E-15 0.920E-17 0.534E-17 -.263E-19 -.742E-07 -.200E-05 0.590E-14
1394
- -.145E-13 -.162E-14 -.746E-14 -.119E-14 0.312E-14 -.159E-14 0.470E-24 -.283E-23 0.168E-24 0.458E-17 -.102E-13 0.127E-13
1395
- -----------------------------------------------------------------------------------------------
1396
- -.211E-14 0.102E-14 -.176E-13 -.296E-15 0.102E-15 0.629E-16 0.375E-17 -.193E-17 0.390E-19 -.453E-14 -.182E-13 0.210E-13
1397
-
1398
-
1399
- POSITION TOTAL-FORCE (eV/Angst)
1400
- -----------------------------------------------------------------------------------
1401
- 0.00000 0.00000 1.94400 0.000000 0.000000 0.000000
1402
- 0.00000 2.10791 0.00000 0.000000 0.000000 0.000000
1403
- 1.82550 1.05395 0.00000 0.000000 0.000000 0.000000
1404
- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
1405
- -----------------------------------------------------------------------------------
1406
- total drift: 0.000000 0.000000 0.000000
1407
-
1408
-
1409
- --------------------------------------------------------------------------------------------------------
1410
-
1411
-
1412
-
1413
-
1414
- --------------------------------------------------------------------------------------------------------
1415
-
1416
-
1417
- WAVPRE: VPU time 0.02: CPU time 0.02
1418
- FEWALD: VPU time 0.00: CPU time 0.00
1419
- GENKIN: VPU time 0.15: CPU time 0.15
1420
- ORTHCH: VPU time 0.69: CPU time 0.69
1421
- LOOP+: VPU time 86.99: CPU time 86.98
1422
-
1423
-
1424
- ----------------------------------------- Iteration 2( 1) ---------------------------------------
1425
-
1426
-
1427
- POTLOK: VPU time 0.10: CPU time 0.10
1428
- SETDIJ: VPU time 0.01: CPU time 0.01
1429
- EDDAV : VPU time 5.92: CPU time 5.91
1430
- DOS : VPU time 0.00: CPU time 0.00
1431
- CHARGE: VPU time 0.33: CPU time 0.33
1432
- MIXING: VPU time 0.00: CPU time 0.00
1433
- ------------------------------------------
1434
- LOOP: VPU time 6.36: CPU time 6.36
1435
-
1436
- eigenvalue-minimisations : 381
1437
- total energy-change (2. order) :-0.1565990E+02 (-0.3186892E-01)
1438
- number of electron 14.0000036 magnetization
1439
- augmentation part 3.9670313 magnetization
1440
-
1441
- Broyden mixing:
1442
- rms(total) = 0.81988E-01 rms(broyden)= 0.81831E-01
1443
- rms(prec ) = 0.19040E+00
1444
- weight for this iteration 100.00
1445
-
1446
- Free energy of the ion-electron system (eV)
1447
- ---------------------------------------------------
1448
- alpha Z PSCENC = 36.25335811
1449
- Ewald energy TEWEN = -417.89880811
1450
- -1/2 Hartree DENC = -194.02547985
1451
- -V(xc)+E(xc) XCENC = 54.55602188
1452
- PAW double counting = 344.53586679 -417.68300109
1453
- entropy T*S EENTRO = 0.00000000
1454
- eigenvalues EBANDS = -295.61545344
1455
- atomic energy EATOM = 874.21759459
1456
- ---------------------------------------------------
1457
- free energy TOTEN = -15.65990112 eV
1458
-
1459
- energy without entropy = -15.65990112 energy(sigma->0) = -15.65990112
1460
-
1461
-
1462
- --------------------------------------------------------------------------------------------------------
1463
-
1464
-
1465
-
1466
-
1467
- ----------------------------------------- Iteration 2( 2) ---------------------------------------
1468
-
1469
-
1470
- POTLOK: VPU time 0.10: CPU time 0.10
1471
- SETDIJ: VPU time 0.01: CPU time 0.01
1472
- EDDAV : VPU time 5.80: CPU time 5.81
1473
- DOS : VPU time 0.00: CPU time 0.00
1474
- CHARGE: VPU time 0.32: CPU time 0.33
1475
- MIXING: VPU time 0.00: CPU time 0.00
1476
- ------------------------------------------
1477
- LOOP: VPU time 6.25: CPU time 6.25
1478
-
1479
- eigenvalue-minimisations : 372
1480
- total energy-change (2. order) : 0.1034665E-01 (-0.9491892E-02)
1481
- number of electron 14.0000036 magnetization
1482
- augmentation part 3.9777264 magnetization
1483
-
1484
- Broyden mixing:
1485
- rms(total) = 0.31933E-01 rms(broyden)= 0.31875E-01
1486
- rms(prec ) = 0.71049E-01
1487
- weight for this iteration 100.00
1488
-
1489
- eigenvalues of (default mixing * dielectric matrix)
1490
- average eigenvalue GAMMA= 0.8835
1491
- 0.8835
1492
-
1493
- Free energy of the ion-electron system (eV)
1494
- ---------------------------------------------------
1495
- alpha Z PSCENC = 36.25335811
1496
- Ewald energy TEWEN = -417.89880811
1497
- -1/2 Hartree DENC = -192.28706352
1498
- -V(xc)+E(xc) XCENC = 54.40806603
1499
- PAW double counting = 343.85512711 -417.00410120
1500
- entropy T*S EENTRO = 0.00000000
1501
- eigenvalues EBANDS = -297.19372747
1502
- atomic energy EATOM = 874.21759459
1503
- ---------------------------------------------------
1504
- free energy TOTEN = -15.64955447 eV
1505
-
1506
- energy without entropy = -15.64955447 energy(sigma->0) = -15.64955447
1507
-
1508
-
1509
- --------------------------------------------------------------------------------------------------------
1510
-
1511
-
1512
-
1513
-
1514
- ----------------------------------------- Iteration 2( 3) ---------------------------------------
1515
-
1516
-
1517
- POTLOK: VPU time 0.10: CPU time 0.10
1518
- SETDIJ: VPU time 0.01: CPU time 0.01
1519
- EDDAV : VPU time 5.50: CPU time 5.50
1520
- DOS : VPU time 0.00: CPU time 0.00
1521
- CHARGE: VPU time 0.32: CPU time 0.33
1522
- MIXING: VPU time 0.00: CPU time 0.00
1523
- ------------------------------------------
1524
- LOOP: VPU time 5.94: CPU time 5.94
1525
-
1526
- eigenvalue-minimisations : 345
1527
- total energy-change (2. order) : 0.1564064E-02 (-0.7493887E-03)
1528
- number of electron 14.0000036 magnetization
1529
- augmentation part 3.9752830 magnetization
1530
-
1531
- Broyden mixing:
1532
- rms(total) = 0.18635E-01 rms(broyden)= 0.18632E-01
1533
- rms(prec ) = 0.29117E-01
1534
- weight for this iteration 100.00
1535
-
1536
- eigenvalues of (default mixing * dielectric matrix)
1537
- average eigenvalue GAMMA= 1.6085
1538
- 0.7574 2.4596
1539
-
1540
- Free energy of the ion-electron system (eV)
1541
- ---------------------------------------------------
1542
- alpha Z PSCENC = 36.25335811
1543
- Ewald energy TEWEN = -417.89880811
1544
- -1/2 Hartree DENC = -192.47909241
1545
- -V(xc)+E(xc) XCENC = 54.40744890
1546
- PAW double counting = 345.02902965 -418.17780802
1547
- entropy T*S EENTRO = 0.00000000
1548
- eigenvalues EBANDS = -296.99971313
1549
- atomic energy EATOM = 874.21759459
1550
- ---------------------------------------------------
1551
- free energy TOTEN = -15.64799040 eV
1552
-
1553
- energy without entropy = -15.64799040 energy(sigma->0) = -15.64799040
1554
-
1555
-
1556
- --------------------------------------------------------------------------------------------------------
1557
-
1558
-
1559
-
1560
-
1561
- ----------------------------------------- Iteration 2( 4) ---------------------------------------
1562
-
1563
-
1564
- POTLOK: VPU time 0.10: CPU time 0.10
1565
- SETDIJ: VPU time 0.01: CPU time 0.01
1566
- EDDAV : VPU time 5.46: CPU time 5.47
1567
- DOS : VPU time 0.00: CPU time 0.00
1568
- CHARGE: VPU time 0.33: CPU time 0.33
1569
- MIXING: VPU time 0.00: CPU time 0.00
1570
- ------------------------------------------
1571
- LOOP: VPU time 5.91: CPU time 5.91
1572
-
1573
- eigenvalue-minimisations : 342
1574
- total energy-change (2. order) : 0.3324524E-03 (-0.3308280E-04)
1575
- number of electron 14.0000036 magnetization
1576
- augmentation part 3.9757912 magnetization
1577
-
1578
- Broyden mixing:
1579
- rms(total) = 0.13989E-02 rms(broyden)= 0.13945E-02
1580
- rms(prec ) = 0.31079E-02
1581
- weight for this iteration 100.00
1582
-
1583
- eigenvalues of (default mixing * dielectric matrix)
1584
- average eigenvalue GAMMA= 1.4255
1585
- 0.7689 0.9847 2.5230
1586
-
1587
- Free energy of the ion-electron system (eV)
1588
- ---------------------------------------------------
1589
- alpha Z PSCENC = 36.25335811
1590
- Ewald energy TEWEN = -417.89880811
1591
- -1/2 Hartree DENC = -192.10078523
1592
- -V(xc)+E(xc) XCENC = 54.35048163
1593
- PAW double counting = 346.38584605 -419.54910140
1594
- entropy T*S EENTRO = 0.00000000
1595
- eigenvalues EBANDS = -297.30624361
1596
- atomic energy EATOM = 874.21759459
1597
- ---------------------------------------------------
1598
- free energy TOTEN = -15.64765795 eV
1599
-
1600
- energy without entropy = -15.64765795 energy(sigma->0) = -15.64765795
1601
-
1602
-
1603
- --------------------------------------------------------------------------------------------------------
1604
-
1605
-
1606
-
1607
-
1608
- ----------------------------------------- Iteration 2( 5) ---------------------------------------
1609
-
1610
-
1611
- POTLOK: VPU time 0.10: CPU time 0.10
1612
- SETDIJ: VPU time 0.01: CPU time 0.01
1613
- EDDAV : VPU time 4.42: CPU time 4.41
1614
- DOS : VPU time 0.00: CPU time 0.00
1615
- ------------------------------------------
1616
- LOOP: VPU time 4.53: CPU time 4.53
1617
-
1618
- eigenvalue-minimisations : 252
1619
- total energy-change (2. order) : 0.4828582E-05 (-0.1940747E-05)
1620
- number of electron 14.0000036 magnetization
1621
- augmentation part 3.9757912 magnetization
1622
-
1623
- Free energy of the ion-electron system (eV)
1624
- ---------------------------------------------------
1625
- alpha Z PSCENC = 36.25335811
1626
- Ewald energy TEWEN = -417.89880811
1627
- -1/2 Hartree DENC = -192.06807859
1628
- -V(xc)+E(xc) XCENC = 54.34670332
1629
- PAW double counting = 346.43537184 -419.60714341
1630
- entropy T*S EENTRO = 0.00000000
1631
- eigenvalues EBANDS = -297.32665087
1632
- atomic energy EATOM = 874.21759459
1633
- ---------------------------------------------------
1634
- free energy TOTEN = -15.64765312 eV
1635
-
1636
- energy without entropy = -15.64765312 energy(sigma->0) = -15.64765312
1637
-
1638
-
1639
- --------------------------------------------------------------------------------------------------------
1640
-
1641
-
1642
-
1643
-
1644
- average (electrostatic) potential at core
1645
- the test charge radii are 0.8577 0.7536
1646
- (the norm of the test charge is 1.0000)
1647
- 1 -14.8494 2 -15.1606 3 -15.1606 4 -66.0065
1648
-
1649
-
1650
-
1651
- E-fermi : 0.3773 XC(G=0): -8.7105 alpha+bet :-10.8989
1652
- add alpha+bet to get absolut eigen values
1653
-
1654
- k-point 1 : 0.0000 0.0000 0.0000
1655
- band No. band energies occupation
1656
- 1 -44.7038 2.00000
1657
- 2 -44.3599 2.00000
1658
- 3 -44.2260 2.00000
1659
- 4 -11.5463 2.00000
1660
- 5 -1.6640 2.00000
1661
- 6 -0.2829 2.00000
1662
- 7 -0.2829 2.00000
1663
- 8 0.9835 0.00000
1664
- 9 7.2484 0.00000
1665
- 10 7.2485 0.00000
1666
- 11 8.1430 0.00000
1667
-
1668
- k-point 2 : 0.2000 0.0000 0.0000
1669
- band No. band energies occupation
1670
- 1 -44.6743 2.00000
1671
- 2 -44.3882 2.00000
1672
- 3 -44.2261 2.00000
1673
- 4 -11.5113 2.00000
1674
- 5 -1.4120 2.00000
1675
- 6 -1.3384 2.00000
1676
- 7 -0.6990 2.00000
1677
- 8 2.0145 0.00000
1678
- 9 7.1172 0.00000
1679
- 10 7.7224 0.00000
1680
- 11 8.2418 0.00000
1681
-
1682
- k-point 3 : 0.4000 0.0000 0.0000
1683
- band No. band energies occupation
1684
- 1 -44.6059 2.00000
1685
- 2 -44.4547 2.00000
1686
- 3 -44.2263 2.00000
1687
- 4 -11.4549 2.00000
1688
- 5 -2.2867 2.00000
1689
- 6 -1.2427 2.00000
1690
- 7 -0.9399 2.00000
1691
- 8 3.5666 0.00000
1692
- 9 5.4995 0.00000
1693
- 10 7.0154 0.00000
1694
- 11 9.2368 0.00000
1695
-
1696
- k-point 4 : 0.2000 0.2000 0.0000
1697
- band No. band energies occupation
1698
- 1 -44.6230 2.00000
1699
- 2 -44.4379 2.00000
1700
- 3 -44.2263 2.00000
1701
- 4 -11.4664 2.00000
1702
- 5 -2.0175 2.00000
1703
- 6 -1.3132 2.00000
1704
- 7 -1.0410 2.00000
1705
- 8 3.1867 0.00000
1706
- 9 6.5181 0.00000
1707
- 10 7.3387 0.00000
1708
- 11 8.1921 0.00000
1709
-
1710
- k-point 5 : 0.4000 0.2000 0.0000
1711
- band No. band energies occupation
1712
- 1 -44.5650 2.00000
1713
- 2 -44.4950 2.00000
1714
- 3 -44.2266 2.00000
1715
- 4 -11.4397 2.00000
1716
- 5 -2.2875 2.00000
1717
- 6 -1.7043 2.00000
1718
- 7 -0.7860 2.00000
1719
- 8 4.7843 0.00000
1720
- 9 5.0055 0.00000
1721
- 10 7.3368 0.00000
1722
- 11 7.8880 0.00000
1723
-
1724
- k-point 6 : 0.0000 0.0000 0.2000
1725
- band No. band energies occupation
1726
- 1 -44.7029 2.00000
1727
- 2 -44.3598 2.00000
1728
- 3 -44.2266 2.00000
1729
- 4 -11.5686 2.00000
1730
- 5 -2.1957 2.00000
1731
- 6 -0.2127 2.00000
1732
- 7 -0.2127 2.00000
1733
- 8 1.9843 0.00000
1734
- 9 7.4807 0.00000
1735
- 10 7.4808 0.00000
1736
- 11 7.6929 0.00000
1737
-
1738
- k-point 7 : 0.2000 0.0000 0.2000
1739
- band No. band energies occupation
1740
- 1 -44.6736 2.00000
1741
- 2 -44.3882 2.00000
1742
- 3 -44.2264 2.00000
1743
- 4 -11.5395 2.00000
1744
- 5 -1.9383 2.00000
1745
- 6 -0.9411 2.00000
1746
- 7 -0.6151 2.00000
1747
- 8 2.4848 0.00000
1748
- 9 6.8354 0.00000
1749
- 10 7.9686 0.00000
1750
- 11 8.4088 0.00000
1751
-
1752
- k-point 8 : 0.4000 0.0000 0.2000
1753
- band No. band energies occupation
1754
- 1 -44.6055 2.00000
1755
- 2 -44.4545 2.00000
1756
- 3 -44.2262 2.00000
1757
- 4 -11.4934 2.00000
1758
- 5 -2.0850 2.00000
1759
- 6 -1.1447 2.00000
1760
- 7 -0.9524 2.00000
1761
- 8 2.9293 0.00000
1762
- 9 5.1145 0.00000
1763
- 10 8.4632 0.00000
1764
- 11 8.8176 0.00000
1765
-
1766
- k-point 9 : 0.2000 0.2000 0.2000
1767
- band No. band energies occupation
1768
- 1 -44.6225 2.00000
1769
- 2 -44.4379 2.00000
1770
- 3 -44.2263 2.00000
1771
- 4 -11.5028 2.00000
1772
- 5 -1.9078 2.00000
1773
- 6 -1.1892 2.00000
1774
- 7 -1.0459 2.00000
1775
- 8 2.9082 0.00000
1776
- 9 6.0293 0.00000
1777
- 10 7.0233 0.00000
1778
- 11 9.3616 0.00000
1779
-
1780
- k-point 10 : 0.4000 0.2000 0.2000
1781
- band No. band energies occupation
1782
- 1 -44.5648 2.00000
1783
- 2 -44.4947 2.00000
1784
- 3 -44.2263 2.00000
1785
- 4 -11.4814 2.00000
1786
- 5 -2.0686 2.00000
1787
- 6 -1.5573 2.00000
1788
- 7 -0.7129 2.00000
1789
- 8 3.3089 0.00000
1790
- 9 4.6161 0.00000
1791
- 10 7.6183 0.00000
1792
- 11 8.9387 0.00000
1793
-
1794
- k-point 11 : 0.0000 0.0000 0.4000
1795
- band No. band energies occupation
1796
- 1 -44.7014 2.00000
1797
- 2 -44.3597 2.00000
1798
- 3 -44.2275 2.00000
1799
- 4 -11.6042 2.00000
1800
- 5 -2.7409 2.00000
1801
- 6 -0.0907 2.00000
1802
- 7 -0.0907 2.00000
1803
- 8 3.5756 0.00000
1804
- 9 6.8038 0.00000
1805
- 10 7.9490 0.00000
1806
- 11 7.9491 0.00000
1807
-
1808
- k-point 12 : 0.2000 0.0000 0.4000
1809
- band No. band energies occupation
1810
- 1 -44.6723 2.00000
1811
- 2 -44.3881 2.00000
1812
- 3 -44.2270 2.00000
1813
- 4 -11.5846 2.00000
1814
- 5 -2.3182 2.00000
1815
- 6 -0.7008 2.00000
1816
- 7 -0.4710 2.00000
1817
- 8 3.1359 0.00000
1818
- 9 6.9386 0.00000
1819
- 10 8.1645 0.00000
1820
- 11 8.7930 0.00000
1821
-
1822
- k-point 13 : 0.4000 0.0000 0.4000
1823
- band No. band energies occupation
1824
- 1 -44.6051 2.00000
1825
- 2 -44.4542 2.00000
1826
- 3 -44.2262 2.00000
1827
- 4 -11.5547 2.00000
1828
- 5 -1.5827 2.00000
1829
- 6 -1.0796 2.00000
1830
- 7 -0.9747 2.00000
1831
- 8 1.7573 0.00000
1832
- 9 5.8500 0.00000
1833
- 10 8.0313 0.00000
1834
- 11 8.0340 0.00000
1835
-
1836
- k-point 14 : 0.2000 0.2000 0.4000
1837
- band No. band energies occupation
1838
- 1 -44.6218 2.00000
1839
- 2 -44.4378 2.00000
1840
- 3 -44.2263 2.00000
1841
- 4 -11.5609 2.00000
1842
- 5 -1.6258 2.00000
1843
- 6 -1.1564 2.00000
1844
- 7 -0.9653 2.00000
1845
- 8 2.4108 0.00000
1846
- 9 5.2354 0.00000
1847
- 10 7.6579 0.00000
1848
- 11 9.8343 0.00000
1849
-
1850
- k-point 15 : 0.4000 0.2000 0.4000
1851
- band No. band energies occupation
1852
- 1 -44.5645 2.00000
1853
- 2 -44.4944 2.00000
1854
- 3 -44.2260 2.00000
1855
- 4 -11.5478 2.00000
1856
- 5 -1.5851 2.00000
1857
- 6 -1.2682 2.00000
1858
- 7 -0.6190 2.00000
1859
- 8 1.7594 0.00000
1860
- 9 3.8284 0.00000
1861
- 10 8.2858 0.00000
1862
- 11 10.0644 0.00000
1863
-
1864
-
1865
- --------------------------------------------------------------------------------------------------------
1866
-
1867
-
1868
- soft charge-density along one line, spin component 1
1869
- 0 1 2 3 4 5 6 7 8 9
1870
- x 10.0242 3.5665 0.9327 0.7131 -0.0428 -0.0472 -0.0074 -0.0054 -0.0011 -0.0001
1871
- x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1872
- y 10.0242 3.5665 0.9327 0.7131 -0.0428 -0.0472 -0.0074 -0.0054 -0.0011 -0.0001
1873
- y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1874
- z 10.0242 5.1158 3.0548 0.7978 0.5374 0.0306 0.0238 -0.0188 -0.0053 -0.0030
1875
- z -0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1876
- z 0.0000 0.0000
1877
- total charge-density along one line
1878
- x 14.0000 3.7520 1.0730 2.0009 -0.0026 -0.0349 -0.0238 -0.0064 -0.0013 0.0007
1879
- x 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
1880
- x 0.0000
1881
- y 14.0000 3.7520 1.0730 2.0009 -0.0026 -0.0349 -0.0238 -0.0064 -0.0013 0.0007
1882
- y 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
1883
- y 0.0000
1884
- z 14.0000 6.4715 5.9628 1.5220 1.5757 0.1999 0.1243 -0.0171 -0.0189 -0.0037
1885
- z 0.0027 0.0003 -0.0011 -0.0002 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0000
1886
- z 0.0000 0.0000
1887
-
1888
- pseudopotential strength for first ion, spin component: 1
1889
- -52.513 9.918 0.000 0.000 0.000 0.000 0.000 0.000
1890
- 9.918 -0.717 0.000 0.000 0.000 0.000 0.000 0.000
1891
- 0.000 0.000 -0.961 0.000 0.000 0.277 0.000 0.000
1892
- 0.000 0.000 0.000 -0.977 0.000 0.000 0.276 0.000
1893
- 0.000 0.000 0.000 0.000 -0.961 0.000 0.000 0.277
1894
- 0.000 0.000 0.277 0.000 0.000 1.758 0.000 0.000
1895
- 0.000 0.000 0.000 0.276 0.000 0.000 1.760 0.000
1896
- 0.000 0.000 0.000 0.000 0.277 0.000 0.000 1.758
1897
- total augmentation occupancy for first ion, spin component: 1
1898
- 2.035 0.203 0.000 0.000 0.000 0.000 0.000 0.000
1899
- 0.203 1.259 0.000 0.000 0.000 0.000 0.000 0.000
1900
- 0.000 0.000 0.052 -0.010 0.013 -0.008 0.002 -0.002
1901
- 0.000 0.000 -0.010 0.250 -0.009 0.001 -0.050 0.001
1902
- 0.000 0.000 0.013 -0.009 0.059 -0.002 0.002 -0.010
1903
- 0.000 0.000 -0.008 0.001 -0.002 0.001 0.000 0.000
1904
- 0.000 0.000 0.002 -0.050 0.002 0.000 0.011 0.000
1905
- 0.000 0.000 -0.002 0.001 -0.010 0.000 0.000 0.002
1906
-
1907
-
1908
- ------------------------ aborting loop because EDIFF is reached ----------------------------------------
1909
-
1910
-
1911
-
1912
-
1913
- --------------------------------------------------------------------------------------------------------
1914
-
1915
-
1916
- CHARGE: VPU time 0.33: CPU time 0.33
1917
- FORLOC: VPU time 0.01: CPU time 0.01
1918
- FORNL : VPU time 2.13: CPU time 2.13
1919
- STRESS: VPU time 6.36: CPU time 6.36
1920
- FORHAR: VPU time 0.02: CPU time 0.02
1921
- MIXING: VPU time 0.00: CPU time 0.00
1922
- d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.5135493E-02-0.514E-02
1923
- d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.2229075E+01-0.223E+01
1924
-
1925
-
1926
- --------------------------------------------------------------------------------------------------------
1927
-
1928
-
1929
-
1930
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
1931
- ---------------------------------------------------
1932
- free energy TOTEN = -15.647653 eV
1933
-
1934
- energy without entropy= -15.647653 energy(sigma->0) = -15.647653
1935
-
1936
-
1937
- FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
1938
- Direction X Y Z XY YZ ZX
1939
- --------------------------------------------------------------------------------------
1940
- Alpha Z 36.25 36.25 36.25
1941
- Ewald -101.28 -101.28 -215.33 0.00 0.00 0.00
1942
- Hartree 92.55 92.55 6.97 0.00 0.00 0.00
1943
- E(xc) -58.36 -58.36 -58.44 0.00 0.00 0.00
1944
- Local -33.77 -33.77 166.66 0.00 0.00 0.00
1945
- n-local -71.05 -71.25 -70.59 0.17 0.45 0.44
1946
- augment -25.96 -25.96 -25.86 0.00 0.00 0.00
1947
- Kinetic 160.21 162.91 160.18 -3.66 -2.58 -2.50
1948
- -------------------------------------------------------------------------------------
1949
- Total -0.17 -0.17 -0.17 0.00 0.00 0.00
1950
- in kB -6.08 -6.08 -6.07 0.00 0.00 0.00
1951
- external pressure = -6.08 kB Pullay stress = 0.00 kB
1952
-
1953
-
1954
- VOLUME and BASIS-vectors are now :
1955
- -----------------------------------------------------------------------------
1956
- energy-cutoff : 400.00
1957
- volume of cell : 44.16
1958
- direct lattice vectors reciprocal lattice vectors
1959
- 3.630942845 0.000000000 0.000000000 0.275410559 0.159008361 0.000000000
1960
- -1.815471422 3.144488743 0.000000000 0.000000000 0.318016721 0.000000000
1961
- 0.000000000 0.000000000 3.867845609 0.000000000 0.000000000 0.258541861
1962
-
1963
- length of vectors
1964
- 3.630942845 3.630942845 3.867845609 0.318016721 0.318016721 0.258541861
1965
-
1966
-
1967
- FORCES acting on ions
1968
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
1969
- -----------------------------------------------------------------------------------------------
1970
- -.316E-14 0.276E-14 -.617E-14 0.370E-16 -.918E-16 -.155E-14 0.150E-24 -.998E-25 -.275E-24 -.183E-14 -.257E-14 0.321E-14
1971
- -.106E-05 0.212E-04 -.262E-14 -.370E-11 0.215E-11 -.333E-15 0.504E-17 0.151E-17 -.609E-18 -.238E-06 0.218E-05 -.119E-14
1972
- 0.106E-05 -.212E-04 -.110E-15 0.370E-11 -.214E-11 -.324E-15 -.400E-17 0.151E-17 0.575E-18 0.238E-06 -.218E-05 -.296E-14
1973
- -.137E-13 -.337E-14 -.388E-14 -.353E-15 -.135E-14 0.227E-14 0.175E-24 -.178E-23 -.161E-25 -.128E-14 -.270E-14 0.228E-14
1974
- -----------------------------------------------------------------------------------------------
1975
- -.833E-14 -.793E-14 -.128E-13 -.137E-15 0.946E-15 0.640E-16 0.104E-17 0.302E-17 -.335E-19 -.440E-14 -.125E-13 0.135E-14
1976
-
1977
-
1978
- POSITION TOTAL-FORCE (eV/Angst)
1979
- -----------------------------------------------------------------------------------
1980
- 0.00000 0.00000 1.93392 0.000000 0.000000 0.000000
1981
- 0.00000 2.09633 0.00000 0.000000 0.000000 0.000000
1982
- 1.81547 1.04816 0.00000 0.000000 0.000000 0.000000
1983
- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
1984
- -----------------------------------------------------------------------------------
1985
- total drift: 0.000000 0.000000 0.000000
1986
-
1987
-
1988
- --------------------------------------------------------------------------------------------------------
1989
-
1990
-
1991
- Steepest descent step on ions:
1992
- trial-energy change: -0.005135 1 .order -0.004971 -0.007233 -0.002710
1993
- (g-gl).g = 0.723E-02 g.g = 0.723E-02 gl.gl = 0.000E+00
1994
- g(Force) = 0.555E-44 g(Stress)= 0.723E-02 ortho = 0.000E+00
1995
- gamma = 0.00000
1996
- trial = 1.00000
1997
- opt step = 1.45475 (harmonic = 1.59903) maximal distance =0.00000000
1998
- next E = -15.648285 (d E = -0.00577)
1999
-
2000
-
2001
- --------------------------------------------------------------------------------------------------------
2002
-
2003
-
2004
- WAVPRE: VPU time 0.02: CPU time 0.02
2005
- FEWALD: VPU time 0.00: CPU time 0.00
2006
- GENKIN: VPU time 0.15: CPU time 0.15
2007
- ORTHCH: VPU time 0.70: CPU time 0.69
2008
- LOOP+: VPU time 38.74: CPU time 38.74
2009
-
2010
-
2011
- ----------------------------------------- Iteration 3( 1) ---------------------------------------
2012
-
2013
-
2014
- POTLOK: VPU time 0.10: CPU time 0.10
2015
- SETDIJ: VPU time 0.01: CPU time 0.01
2016
- EDDAV : VPU time 5.92: CPU time 5.92
2017
- DOS : VPU time 0.00: CPU time 0.00
2018
- CHARGE: VPU time 0.33: CPU time 0.33
2019
- MIXING: VPU time 0.00: CPU time 0.00
2020
- ------------------------------------------
2021
- LOOP: VPU time 6.37: CPU time 6.37
2022
-
2023
- eigenvalue-minimisations : 381
2024
- total energy-change (2. order) :-0.1565100E+02 (-0.6609978E-02)
2025
- number of electron 14.0000034 magnetization
2026
- augmentation part 3.9722536 magnetization
2027
-
2028
- Broyden mixing:
2029
- rms(total) = 0.37145E-01 rms(broyden)= 0.37075E-01
2030
- rms(prec ) = 0.86224E-01
2031
- weight for this iteration 100.00
2032
-
2033
- Free energy of the ion-electron system (eV)
2034
- ---------------------------------------------------
2035
- alpha Z PSCENC = 36.52272920
2036
- Ewald energy TEWEN = -418.92039691
2037
- -1/2 Hartree DENC = -192.54849478
2038
- -V(xc)+E(xc) XCENC = 54.47340584
2039
- PAW double counting = 346.44595369 -419.62975507
2040
- entropy T*S EENTRO = 0.00000000
2041
- eigenvalues EBANDS = -296.21204099
2042
- atomic energy EATOM = 874.21759459
2043
- ---------------------------------------------------
2044
- free energy TOTEN = -15.65100443 eV
2045
-
2046
- energy without entropy = -15.65100443 energy(sigma->0) = -15.65100443
2047
-
2048
-
2049
- --------------------------------------------------------------------------------------------------------
2050
-
2051
-
2052
-
2053
-
2054
- ----------------------------------------- Iteration 3( 2) ---------------------------------------
2055
-
2056
-
2057
- POTLOK: VPU time 0.10: CPU time 0.10
2058
- SETDIJ: VPU time 0.01: CPU time 0.01
2059
- EDDAV : VPU time 5.83: CPU time 5.83
2060
- DOS : VPU time 0.00: CPU time 0.00
2061
- CHARGE: VPU time 0.33: CPU time 0.33
2062
- MIXING: VPU time 0.00: CPU time 0.00
2063
- ------------------------------------------
2064
- LOOP: VPU time 6.28: CPU time 6.28
2065
-
2066
- eigenvalue-minimisations : 372
2067
- total energy-change (2. order) : 0.2108450E-02 (-0.1930145E-02)
2068
- number of electron 14.0000034 magnetization
2069
- augmentation part 3.9770818 magnetization
2070
-
2071
- Broyden mixing:
2072
- rms(total) = 0.14419E-01 rms(broyden)= 0.14393E-01
2073
- rms(prec ) = 0.31890E-01
2074
- weight for this iteration 100.00
2075
-
2076
- eigenvalues of (default mixing * dielectric matrix)
2077
- average eigenvalue GAMMA= 0.8874
2078
- 0.8874
2079
-
2080
- Free energy of the ion-electron system (eV)
2081
- ---------------------------------------------------
2082
- alpha Z PSCENC = 36.52272920
2083
- Ewald energy TEWEN = -418.92039691
2084
- -1/2 Hartree DENC = -191.76457517
2085
- -V(xc)+E(xc) XCENC = 54.40661599
2086
- PAW double counting = 346.14730672 -419.33076892
2087
- entropy T*S EENTRO = 0.00000000
2088
- eigenvalues EBANDS = -296.92740148
2089
- atomic energy EATOM = 874.21759459
2090
- ---------------------------------------------------
2091
- free energy TOTEN = -15.64889598 eV
2092
-
2093
- energy without entropy = -15.64889598 energy(sigma->0) = -15.64889598
2094
-
2095
-
2096
- --------------------------------------------------------------------------------------------------------
2097
-
2098
-
2099
-
2100
-
2101
- ----------------------------------------- Iteration 3( 3) ---------------------------------------
2102
-
2103
-
2104
- POTLOK: VPU time 0.10: CPU time 0.10
2105
- SETDIJ: VPU time 0.01: CPU time 0.01
2106
- EDDAV : VPU time 5.48: CPU time 5.48
2107
- DOS : VPU time 0.00: CPU time 0.00
2108
- CHARGE: VPU time 0.33: CPU time 0.33
2109
- MIXING: VPU time 0.00: CPU time 0.00
2110
- ------------------------------------------
2111
- LOOP: VPU time 5.93: CPU time 5.93
2112
-
2113
- eigenvalue-minimisations : 342
2114
- total energy-change (2. order) : 0.3175815E-03 (-0.1486137E-03)
2115
- number of electron 14.0000034 magnetization
2116
- augmentation part 3.9760054 magnetization
2117
-
2118
- Broyden mixing:
2119
- rms(total) = 0.84478E-02 rms(broyden)= 0.84469E-02
2120
- rms(prec ) = 0.13222E-01
2121
- weight for this iteration 100.00
2122
-
2123
- eigenvalues of (default mixing * dielectric matrix)
2124
- average eigenvalue GAMMA= 1.6094
2125
- 0.7603 2.4586
2126
-
2127
- Free energy of the ion-electron system (eV)
2128
- ---------------------------------------------------
2129
- alpha Z PSCENC = 36.52272920
2130
- Ewald energy TEWEN = -418.92039691
2131
- -1/2 Hartree DENC = -191.84865937
2132
- -V(xc)+E(xc) XCENC = 54.40609576
2133
- PAW double counting = 346.68319487 -419.86607306
2134
- entropy T*S EENTRO = 0.00000000
2135
- eigenvalues EBANDS = -296.84306348
2136
- atomic energy EATOM = 874.21759459
2137
- ---------------------------------------------------
2138
- free energy TOTEN = -15.64857840 eV
2139
-
2140
- energy without entropy = -15.64857840 energy(sigma->0) = -15.64857840
2141
-
2142
-
2143
- --------------------------------------------------------------------------------------------------------
2144
-
2145
-
2146
-
2147
-
2148
- ----------------------------------------- Iteration 3( 4) ---------------------------------------
2149
-
2150
-
2151
- POTLOK: VPU time 0.10: CPU time 0.10
2152
- SETDIJ: VPU time 0.01: CPU time 0.01
2153
- EDDAV : VPU time 5.48: CPU time 5.47
2154
- DOS : VPU time 0.00: CPU time 0.00
2155
- CHARGE: VPU time 0.33: CPU time 0.33
2156
- MIXING: VPU time 0.00: CPU time 0.00
2157
- ------------------------------------------
2158
- LOOP: VPU time 5.92: CPU time 5.92
2159
-
2160
- eigenvalue-minimisations : 342
2161
- total energy-change (2. order) : 0.8162129E-04 (-0.6818854E-05)
2162
- number of electron 14.0000034 magnetization
2163
- augmentation part 3.9762408 magnetization
2164
-
2165
- Broyden mixing:
2166
- rms(total) = 0.64288E-03 rms(broyden)= 0.64099E-03
2167
- rms(prec ) = 0.14282E-02
2168
- weight for this iteration 100.00
2169
-
2170
- eigenvalues of (default mixing * dielectric matrix)
2171
- average eigenvalue GAMMA= 1.4252
2172
- 0.7726 0.9808 2.5222
2173
-
2174
- Free energy of the ion-electron system (eV)
2175
- ---------------------------------------------------
2176
- alpha Z PSCENC = 36.52272920
2177
- Ewald energy TEWEN = -418.92039691
2178
- -1/2 Hartree DENC = -191.67667321
2179
- -V(xc)+E(xc) XCENC = 54.38026624
2180
- PAW double counting = 347.30595875 -420.49447238
2181
- entropy T*S EENTRO = 0.00000000
2182
- eigenvalues EBANDS = -296.98350306
2183
- atomic energy EATOM = 874.21759459
2184
- ---------------------------------------------------
2185
- free energy TOTEN = -15.64849678 eV
2186
-
2187
- energy without entropy = -15.64849678 energy(sigma->0) = -15.64849678
2188
-
2189
-
2190
- --------------------------------------------------------------------------------------------------------
2191
-
2192
-
2193
-
2194
-
2195
- ----------------------------------------- Iteration 3( 5) ---------------------------------------
2196
-
2197
-
2198
- POTLOK: VPU time 0.10: CPU time 0.10
2199
- SETDIJ: VPU time 0.01: CPU time 0.01
2200
- EDDAV : VPU time 3.48: CPU time 3.48
2201
- DOS : VPU time 0.00: CPU time 0.00
2202
- ------------------------------------------
2203
- LOOP: VPU time 3.60: CPU time 3.60
2204
-
2205
- eigenvalue-minimisations : 171
2206
- total energy-change (2. order) : 0.1346731E-05 (-0.3915340E-06)
2207
- number of electron 14.0000034 magnetization
2208
- augmentation part 3.9762408 magnetization
2209
-
2210
- Free energy of the ion-electron system (eV)
2211
- ---------------------------------------------------
2212
- alpha Z PSCENC = 36.52272920
2213
- Ewald energy TEWEN = -418.92039691
2214
- -1/2 Hartree DENC = -191.66166444
2215
- -V(xc)+E(xc) XCENC = 54.37853182
2216
- PAW double counting = 347.32911788 -420.52150501
2217
- entropy T*S EENTRO = 0.00000000
2218
- eigenvalues EBANDS = -296.99290257
2219
- atomic energy EATOM = 874.21759459
2220
- ---------------------------------------------------
2221
- free energy TOTEN = -15.64849543 eV
2222
-
2223
- energy without entropy = -15.64849543 energy(sigma->0) = -15.64849543
2224
-
2225
-
2226
- --------------------------------------------------------------------------------------------------------
2227
-
2228
-
2229
-
2230
-
2231
- average (electrostatic) potential at core
2232
- the test charge radii are 0.8577 0.7536
2233
- (the norm of the test charge is 1.0000)
2234
- 1 -14.8122 2 -15.1230 3 -15.1230 4 -65.9760
2235
-
2236
-
2237
-
2238
- E-fermi : 0.4346 XC(G=0): -8.7357 alpha+bet :-10.9799
2239
- add alpha+bet to get absolut eigen values
2240
-
2241
- k-point 1 : 0.0000 0.0000 0.0000
2242
- band No. band energies occupation
2243
- 1 -44.6693 2.00000
2244
- 2 -44.3180 2.00000
2245
- 3 -44.1878 2.00000
2246
- 4 -11.5332 2.00000
2247
- 5 -1.6575 2.00000
2248
- 6 -0.2648 2.00000
2249
- 7 -0.2648 2.00000
2250
- 8 1.0227 0.00000
2251
- 9 7.2970 0.00000
2252
- 10 7.2970 0.00000
2253
- 11 8.2061 0.00000
2254
-
2255
- k-point 2 : 0.2000 0.0000 0.0000
2256
- band No. band energies occupation
2257
- 1 -44.6392 2.00000
2258
- 2 -44.3469 2.00000
2259
- 3 -44.1879 2.00000
2260
- 4 -11.4984 2.00000
2261
- 5 -1.4035 2.00000
2262
- 6 -1.3227 2.00000
2263
- 7 -0.6843 2.00000
2264
- 8 2.0543 0.00000
2265
- 9 7.1728 0.00000
2266
- 10 7.7795 0.00000
2267
- 11 8.2999 0.00000
2268
-
2269
- k-point 3 : 0.4000 0.0000 0.0000
2270
- band No. band energies occupation
2271
- 1 -44.5692 2.00000
2272
- 2 -44.4148 2.00000
2273
- 3 -44.1881 2.00000
2274
- 4 -11.4427 2.00000
2275
- 5 -2.2754 2.00000
2276
- 6 -1.2322 2.00000
2277
- 7 -0.9274 2.00000
2278
- 8 3.6119 0.00000
2279
- 9 5.5514 0.00000
2280
- 10 7.0621 0.00000
2281
- 11 9.3053 0.00000
2282
-
2283
- k-point 4 : 0.2000 0.2000 0.0000
2284
- band No. band energies occupation
2285
- 1 -44.5867 2.00000
2286
- 2 -44.3977 2.00000
2287
- 3 -44.1882 2.00000
2288
- 4 -11.4540 2.00000
2289
- 5 -2.0054 2.00000
2290
- 6 -1.3015 2.00000
2291
- 7 -1.0294 2.00000
2292
- 8 3.2293 0.00000
2293
- 9 6.5724 0.00000
2294
- 10 7.3893 0.00000
2295
- 11 8.2605 0.00000
2296
-
2297
- k-point 5 : 0.4000 0.2000 0.0000
2298
- band No. band energies occupation
2299
- 1 -44.5274 2.00000
2300
- 2 -44.4559 2.00000
2301
- 3 -44.1885 2.00000
2302
- 4 -11.4277 2.00000
2303
- 5 -2.2769 2.00000
2304
- 6 -1.6940 2.00000
2305
- 7 -0.7721 2.00000
2306
- 8 4.8276 0.00000
2307
- 9 5.0573 0.00000
2308
- 10 7.3838 0.00000
2309
- 11 7.9589 0.00000
2310
-
2311
- k-point 6 : 0.0000 0.0000 0.2000
2312
- band No. band energies occupation
2313
- 1 -44.6684 2.00000
2314
- 2 -44.3179 2.00000
2315
- 3 -44.1885 2.00000
2316
- 4 -11.5561 2.00000
2317
- 5 -2.1890 2.00000
2318
- 6 -0.1940 2.00000
2319
- 7 -0.1940 2.00000
2320
- 8 2.0256 0.00000
2321
- 9 7.5303 0.00000
2322
- 10 7.5304 0.00000
2323
- 11 7.7651 0.00000
2324
-
2325
- k-point 7 : 0.2000 0.0000 0.2000
2326
- band No. band energies occupation
2327
- 1 -44.6384 2.00000
2328
- 2 -44.3469 2.00000
2329
- 3 -44.1883 2.00000
2330
- 4 -11.5274 2.00000
2331
- 5 -1.9294 2.00000
2332
- 6 -0.9247 2.00000
2333
- 7 -0.5998 2.00000
2334
- 8 2.5240 0.00000
2335
- 9 6.8939 0.00000
2336
- 10 8.0335 0.00000
2337
- 11 8.4674 0.00000
2338
-
2339
- k-point 8 : 0.4000 0.0000 0.2000
2340
- band No. band energies occupation
2341
- 1 -44.5689 2.00000
2342
- 2 -44.4146 2.00000
2343
- 3 -44.1881 2.00000
2344
- 4 -11.4820 2.00000
2345
- 5 -2.0727 2.00000
2346
- 6 -1.1336 2.00000
2347
- 7 -0.9376 2.00000
2348
- 8 2.9616 0.00000
2349
- 9 5.1674 0.00000
2350
- 10 8.5285 0.00000
2351
- 11 8.8792 0.00000
2352
-
2353
- k-point 9 : 0.2000 0.2000 0.2000
2354
- band No. band energies occupation
2355
- 1 -44.5862 2.00000
2356
- 2 -44.3976 2.00000
2357
- 3 -44.1882 2.00000
2358
- 4 -11.4913 2.00000
2359
- 5 -1.8958 2.00000
2360
- 6 -1.1767 2.00000
2361
- 7 -1.0315 2.00000
2362
- 8 2.9435 0.00000
2363
- 9 6.0763 0.00000
2364
- 10 7.0883 0.00000
2365
- 11 9.4316 0.00000
2366
-
2367
- k-point 10 : 0.4000 0.2000 0.2000
2368
- band No. band energies occupation
2369
- 1 -44.5273 2.00000
2370
- 2 -44.4557 2.00000
2371
- 3 -44.1882 2.00000
2372
- 4 -11.4704 2.00000
2373
- 5 -2.0567 2.00000
2374
- 6 -1.5461 2.00000
2375
- 7 -0.6963 2.00000
2376
- 8 3.3398 0.00000
2377
- 9 4.6582 0.00000
2378
- 10 7.6888 0.00000
2379
- 11 9.0049 0.00000
2380
-
2381
- k-point 11 : 0.0000 0.0000 0.4000
2382
- band No. band energies occupation
2383
- 1 -44.6667 2.00000
2384
- 2 -44.3177 2.00000
2385
- 3 -44.1894 2.00000
2386
- 4 -11.5927 2.00000
2387
- 5 -2.7353 2.00000
2388
- 6 -0.0711 2.00000
2389
- 7 -0.0711 2.00000
2390
- 8 3.6201 0.00000
2391
- 9 6.8887 0.00000
2392
- 10 8.0009 0.00000
2393
- 11 8.0010 0.00000
2394
-
2395
- k-point 12 : 0.2000 0.0000 0.4000
2396
- band No. band energies occupation
2397
- 1 -44.6371 2.00000
2398
- 2 -44.3468 2.00000
2399
- 3 -44.1889 2.00000
2400
- 4 -11.5736 2.00000
2401
- 5 -2.3104 2.00000
2402
- 6 -0.6825 2.00000
2403
- 7 -0.4545 2.00000
2404
- 8 3.1733 0.00000
2405
- 9 7.0138 0.00000
2406
- 10 8.2294 0.00000
2407
- 11 8.8514 0.00000
2408
-
2409
- k-point 13 : 0.4000 0.0000 0.4000
2410
- band No. band energies occupation
2411
- 1 -44.5684 2.00000
2412
- 2 -44.4143 2.00000
2413
- 3 -44.1880 2.00000
2414
- 4 -11.5448 2.00000
2415
- 5 -1.5672 2.00000
2416
- 6 -1.0626 2.00000
2417
- 7 -0.9623 2.00000
2418
- 8 1.7802 0.00000
2419
- 9 5.9010 0.00000
2420
- 10 8.0833 0.00000
2421
- 11 8.1120 0.00000
2422
-
2423
- k-point 14 : 0.2000 0.2000 0.4000
2424
- band No. band energies occupation
2425
- 1 -44.5854 2.00000
2426
- 2 -44.3975 2.00000
2427
- 3 -44.1882 2.00000
2428
- 4 -11.5508 2.00000
2429
- 5 -1.6131 2.00000
2430
- 6 -1.1395 2.00000
2431
- 7 -0.9512 2.00000
2432
- 8 2.4400 0.00000
2433
- 9 5.2737 0.00000
2434
- 10 7.7370 0.00000
2435
- 11 9.9122 0.00000
2436
-
2437
- k-point 15 : 0.4000 0.2000 0.4000
2438
- band No. band energies occupation
2439
- 1 -44.5270 2.00000
2440
- 2 -44.4554 2.00000
2441
- 3 -44.1878 2.00000
2442
- 4 -11.5383 2.00000
2443
- 5 -1.5697 2.00000
2444
- 6 -1.2550 2.00000
2445
- 7 -0.5982 2.00000
2446
- 8 1.7798 0.00000
2447
- 9 3.8605 0.00000
2448
- 10 8.3642 0.00000
2449
- 11 10.1418 0.00000
2450
-
2451
-
2452
- --------------------------------------------------------------------------------------------------------
2453
-
2454
-
2455
- soft charge-density along one line, spin component 1
2456
- 0 1 2 3 4 5 6 7 8 9
2457
- x 10.0238 3.5598 0.9256 0.7063 -0.0433 -0.0469 -0.0075 -0.0053 -0.0010 -0.0001
2458
- x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2459
- y 10.0238 3.5598 0.9256 0.7063 -0.0433 -0.0469 -0.0075 -0.0053 -0.0010 -0.0001
2460
- y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2461
- z 10.0238 5.1103 3.0447 0.7918 0.5321 0.0295 0.0229 -0.0187 -0.0053 -0.0030
2462
- z -0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2463
- z 0.0000 0.0000
2464
- total charge-density along one line
2465
- x 14.0000 3.7454 1.0658 1.9863 -0.0034 -0.0347 -0.0240 -0.0063 -0.0013 0.0006
2466
- x 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
2467
- x 0.0000
2468
- y 14.0000 3.7454 1.0658 1.9863 -0.0034 -0.0347 -0.0240 -0.0063 -0.0013 0.0006
2469
- y 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
2470
- y 0.0000
2471
- z 14.0000 6.4656 5.9483 1.5138 1.5633 0.1969 0.1208 -0.0172 -0.0187 -0.0036
2472
- z 0.0027 0.0003 -0.0011 -0.0002 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0000
2473
- z 0.0000 0.0000
2474
-
2475
- pseudopotential strength for first ion, spin component: 1
2476
- -52.488 9.908 0.000 0.000 0.000 0.000 0.000 0.000
2477
- 9.908 -0.715 0.000 0.000 0.000 0.000 0.000 0.000
2478
- 0.000 0.000 -0.963 0.000 0.000 0.278 0.000 0.000
2479
- 0.000 0.000 0.000 -0.979 0.000 0.000 0.277 0.000
2480
- 0.000 0.000 0.000 0.000 -0.963 0.000 0.000 0.278
2481
- 0.000 0.000 0.278 0.000 0.000 1.759 0.000 0.000
2482
- 0.000 0.000 0.000 0.277 0.000 0.000 1.761 0.000
2483
- 0.000 0.000 0.000 0.000 0.278 0.000 0.000 1.759
2484
- total augmentation occupancy for first ion, spin component: 1
2485
- 2.035 0.205 0.000 0.000 0.000 0.000 0.000 0.000
2486
- 0.205 1.270 0.000 0.000 0.000 0.000 0.000 0.000
2487
- 0.000 0.000 0.053 -0.010 0.013 -0.008 0.002 -0.002
2488
- 0.000 0.000 -0.010 0.253 -0.009 0.001 -0.051 0.001
2489
- 0.000 0.000 0.013 -0.009 0.060 -0.002 0.002 -0.010
2490
- 0.000 0.000 -0.008 0.001 -0.002 0.001 0.000 0.000
2491
- 0.000 0.000 0.002 -0.051 0.002 0.000 0.011 0.000
2492
- 0.000 0.000 -0.002 0.001 -0.010 0.000 0.000 0.002
2493
-
2494
-
2495
- ------------------------ aborting loop because EDIFF is reached ----------------------------------------
2496
-
2497
-
2498
-
2499
-
2500
- --------------------------------------------------------------------------------------------------------
2501
-
2502
-
2503
- CHARGE: VPU time 0.33: CPU time 0.33
2504
- FORLOC: VPU time 0.01: CPU time 0.01
2505
- FORNL : VPU time 2.14: CPU time 2.14
2506
- STRESS: VPU time 6.39: CPU time 6.39
2507
- FORHAR: VPU time 0.02: CPU time 0.02
2508
- MIXING: VPU time 0.00: CPU time 0.00
2509
- d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.8423054E-03-0.842E-03
2510
- d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1021589E+01-0.102E+01
2511
-
2512
-
2513
- --------------------------------------------------------------------------------------------------------
2514
-
2515
-
2516
-
2517
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
2518
- ---------------------------------------------------
2519
- free energy TOTEN = -15.648495 eV
2520
-
2521
- energy without entropy= -15.648495 energy(sigma->0) = -15.648495
2522
-
2523
-
2524
- FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
2525
- Direction X Y Z XY YZ ZX
2526
- --------------------------------------------------------------------------------------
2527
- Alpha Z 36.52 36.52 36.52
2528
- Ewald -101.50 -101.50 -215.93 0.00 0.00 0.00
2529
- Hartree 92.47 92.47 6.71 0.00 0.00 0.00
2530
- E(xc) -58.39 -58.39 -58.47 0.00 0.00 0.00
2531
- Local -33.72 -33.72 167.28 0.00 0.00 0.00
2532
- n-local -71.08 -71.27 -70.61 0.16 0.45 0.44
2533
- augment -25.96 -25.96 -25.87 0.00 0.00 0.00
2534
- Kinetic 160.36 163.07 160.31 -3.66 -2.59 -2.51
2535
- -------------------------------------------------------------------------------------
2536
- Total -0.04 -0.04 -0.05 0.00 0.00 0.00
2537
- in kB -1.60 -1.60 -1.93 0.00 0.00 0.00
2538
- external pressure = -1.71 kB Pullay stress = 0.00 kB
2539
-
2540
-
2541
- VOLUME and BASIS-vectors are now :
2542
- -----------------------------------------------------------------------------
2543
- energy-cutoff : 400.00
2544
- volume of cell : 43.84
2545
- direct lattice vectors reciprocal lattice vectors
2546
- 3.621821838 0.000000000 0.000000000 0.276104139 0.159408799 0.000000000
2547
- -1.810910919 3.136589720 0.000000000 0.000000000 0.318817598 0.000000000
2548
- 0.000000000 0.000000000 3.858680385 0.000000000 0.000000000 0.259155955
2549
-
2550
- length of vectors
2551
- 3.621821838 3.621821838 3.858680385 0.318817598 0.318817598 0.259155955
2552
-
2553
-
2554
- FORCES acting on ions
2555
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
2556
- -----------------------------------------------------------------------------------------------
2557
- -.884E-15 0.181E-14 -.104E-13 0.265E-15 -.331E-17 -.104E-14 -.700E-25 -.603E-24 -.155E-27 -.136E-14 -.206E-14 0.404E-14
2558
- -.424E-05 0.214E-04 -.391E-14 -.365E-11 0.216E-11 -.162E-15 0.972E-17 -.138E-16 -.191E-18 -.115E-06 0.210E-05 0.388E-14
2559
- 0.424E-05 -.214E-04 -.833E-15 0.366E-11 -.216E-11 -.164E-15 0.232E-16 0.137E-16 -.162E-18 0.115E-06 -.210E-05 0.325E-14
2560
- -.144E-13 -.766E-15 -.347E-14 -.282E-14 -.128E-14 0.142E-14 0.137E-25 0.761E-25 -.741E-27 -.169E-14 -.439E-14 0.299E-14
2561
- -----------------------------------------------------------------------------------------------
2562
- -.392E-14 -.467E-14 -.187E-13 0.203E-15 -.713E-15 0.466E-16 0.329E-16 -.983E-19 -.353E-18 -.296E-15 -.122E-13 0.141E-13
2563
-
2564
-
2565
- POSITION TOTAL-FORCE (eV/Angst)
2566
- -----------------------------------------------------------------------------------
2567
- 0.00000 0.00000 1.92934 0.000000 0.000000 0.000000
2568
- 0.00000 2.09106 0.00000 0.000000 0.000000 0.000000
2569
- 1.81091 1.04553 0.00000 0.000000 0.000000 0.000000
2570
- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
2571
- -----------------------------------------------------------------------------------
2572
- total drift: 0.000000 0.000000 0.000000
2573
-
2574
-
2575
- --------------------------------------------------------------------------------------------------------
2576
-
2577
-
2578
-
2579
-
2580
- --------------------------------------------------------------------------------------------------------
2581
-
2582
-
2583
-
2584
- reached required accuracy - stopping structural energy minimisation
2585
- writing wavefunctions
2586
- LOOP+: VPU time 37.03: CPU time 37.03
2587
-
2588
-
2589
- General timing and accounting informations for this job:
2590
- ========================================================
2591
-
2592
- Total CPU time used (sec): 164.142
2593
- User time (sec): 153.842
2594
- System time (sec): 10.301
2595
- Elapsed time (sec): 164.134
2596
-
2597
- Maximum memory used (kb): 39648.
2598
- Average memory used (kb): 0.
2599
-
2600
- Minor page faults: 3744776
2601
- Major page faults: 0
2602
- Voluntary context switches: 1