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MaliciousScientist

test_4.in

Mar 9th, 2016
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  1. &CONTROL
  2. prefix = "migration",
  3. restart_mode = "from_scratch",
  4. wf_collect = .TRUE.,
  5. outdir = "./scratch/",
  6. pseudo_dir = "./pseudopotentials.d",
  7. /
  8. &SYSTEM
  9. nosym = .TRUE.,
  10. ibrav = 0,
  11. celldm(1) = 9.4205D0,
  12. nat = 27,
  13. ntyp = 1,
  14. ecutwfc = 25.D0,
  15. ecutrho = 200.D0,
  16. nspin = 2,
  17. starting_magnetization = 0.2,
  18. occupations = "smearing",
  19. degauss = 0.03,
  20. smearing = "m-p",
  21. /
  22. &ELECTRONS
  23. diago_david_ndim = 3,
  24. conv_thr = 1.0D-8,
  25. mixing_mode = "local-TF",
  26. mixing_beta = 0.3D0,
  27. !tqr=.true.
  28. /
  29. ATOMIC_SPECIES
  30. Ni 1.0 Ni-pbe-us.van
  31. ATOMIC_POSITIONS bohr
  32. Ni 2.439517811 17.638856161 3.821747010
  33. Ni 4.846478293 13.554044534 3.706780995
  34. Ni 7.155630272 9.467729629 3.858729832
  35. Ni 4.815605572 21.701436249 3.811182901
  36. Ni 7.174913802 17.593099934 3.740003759
  37. Ni 9.583597077 13.523783949 3.733828854
  38. Ni 11.876375223 17.663300748 3.843058304
  39. Ni 14.231685096 13.568494164 3.786619345
  40. Ni 16.581686335 9.479236118 3.800600054
  41. Ni 2.321936411 14.988202853 -0.043141977
  42. Ni 4.696666302 10.888860445 -0.032404402
  43. Ni 7.039480132 6.820140430 -0.011147830
  44. Ni 4.675740433 19.054980558 -0.021466924
  45. Ni 7.058491010 14.968656678 -0.068488067
  46. Ni 9.380392234 10.882527495 -0.043347197
  47. Ni 11.750313530 14.998409511 -0.051923032
  48. Ni 14.092167541 10.900993598 -0.013313201
  49. Ni 16.467812943 6.805087208 -0.021769523
  50. Ni 4.710250001 16.316784615 -3.845903015
  51. Ni 7.065375001 12.237588474 -3.845903015
  52. Ni 9.420500001 8.158392334 -3.845903015
  53. Ni -2.355125000 20.395980850 -3.845903015
  54. Ni 9.420500001 16.316784615 -3.845903015
  55. Ni 2.355125002 12.237588474 -3.845903015
  56. Ni 7.062224016 20.395980850 -3.845903015
  57. Ni 11.772474017 12.237588474 -3.845903015
  58. Ni 14.127599017 16.316784615 -3.845903015
  59. K_POINTS automatic
  60. 2 2 1 0 0 0
  61. CELL_PARAMETERS { hexagonal }
  62. 1.50000 0.00000000000000000000 0.00000
  63. -0.75000 1.29903810567665797012 0.00000
  64. 0.00000 0.00000000000000000000 2.20000
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