hyper_card 0.1.0

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Files changed (105) hide show
  1. checksums.yaml +7 -0
  2. data/CHANGELOG.md +5 -0
  3. data/CODE_OF_CONDUCT.md +132 -0
  4. data/LICENSE.txt +21 -0
  5. data/README.org +75 -0
  6. data/Rakefile +36 -0
  7. data/docs/c_basic/2_5_2.c +17 -0
  8. data/docs/c_basic/README.html +175 -0
  9. data/docs/c_basic/README.org +67 -0
  10. data/docs/hyper_card/README.html +104 -0
  11. data/docs/hyper_card/README.org +35 -0
  12. data/docs/hyper_card/Rakefile +8 -0
  13. data/docs/hyper_card/hc_index.rb +54 -0
  14. data/docs/hyper_card/images/HyperCard_24f-01.jpg +0 -0
  15. data/docs/hyper_card/images/HyperCard_24f-02.jpg +0 -0
  16. data/docs/hyper_card/images/HyperCard_24f-03.jpg +0 -0
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  23. data/docs/hyper_card/images/HyperCard_24f-10.jpg +0 -0
  24. data/docs/hyper_card/images/HyperCard_24f-11.jpg +0 -0
  25. data/docs/hyper_card/images/HyperCard_24f-12.jpg +0 -0
  26. data/docs/hyper_card/images/HyperCard_24f-13.jpg +0 -0
  27. data/docs/hyper_card/multiple_rake.html +40 -0
  28. data/docs/hyper_card/multiple_rake.org +17 -0
  29. data/docs/hyper_card/rakelib/al_twist.rake +58 -0
  30. data/docs/hyper_card/rakelib/comp_a.rake +55 -0
  31. data/docs/hyper_card/schizophrenia_vs_paranoia/Kato10_book_review_eto.html +105 -0
  32. data/docs/hyper_card/schizophrenia_vs_paranoia/Kato10_book_review_eto.org +49 -0
  33. data/docs/hyper_card/schizophrenia_vs_paranoia/TetsugakuRenshu20_296.html +131 -0
  34. data/docs/hyper_card/schizophrenia_vs_paranoia/TetsugakuRenshu20_296.org +55 -0
  35. data/docs/ruby_basic/README.html +115 -0
  36. data/docs/ruby_basic/README.org +30 -0
  37. data/docs/ruby_basic/Rakefile +56 -0
  38. data/docs/ruby_basic/Rakefile_on_site +69 -0
  39. data/docs/ruby_basic/basic_6/README.org +12 -0
  40. data/docs/ruby_basic/basic_6/readlines.rb +5 -0
  41. data/docs/ruby_basic/fsm/README.html +189 -0
  42. data/docs/ruby_basic/fsm/README.org +27 -0
  43. data/docs/ruby_basic/fsm/README_sample.org +25 -0
  44. data/docs/ruby_basic/fsm/README_sample_org.html +57 -0
  45. data/docs/ruby_basic/fsm/README_sample_org.org +13 -0
  46. data/docs/ruby_basic/fsm/complex/README.html +133 -0
  47. data/docs/ruby_basic/fsm/complex/README.org +50 -0
  48. data/docs/ruby_basic/fsm/complex/check_auto_calc_state_action.rb +35 -0
  49. data/docs/ruby_basic/fsm/complex/check_auto_calc_state_action_rb.html +67 -0
  50. data/docs/ruby_basic/fsm/complex/check_auto_calc_state_action_rb.org +13 -0
  51. data/docs/ruby_basic/fsm/complex/fsm_results.txt +16 -0
  52. data/docs/ruby_basic/fsm/complex/fsm_results_txt.html +52 -0
  53. data/docs/ruby_basic/fsm/complex/fsm_results_txt.org +14 -0
  54. data/docs/ruby_basic/fsm/complex/vasptest.o22698 +4289 -0
  55. data/docs/ruby_basic/fsm/complex/vasptest_short.o01234 +26 -0
  56. data/docs/ruby_basic/fsm/complex/vasptest_short_o01234.html +62 -0
  57. data/docs/ruby_basic/fsm/complex/vasptest_short_o01234.org +14 -0
  58. data/docs/ruby_basic/fsm/fsm_no_hash.html +108 -0
  59. data/docs/ruby_basic/fsm/fsm_no_hash.org +20 -0
  60. data/docs/ruby_basic/fsm/fsm_no_hash.rb +8 -0
  61. data/docs/ruby_basic/fsm/fsm_no_hash_results.txt +4 -0
  62. data/docs/ruby_basic/fsm/fsm_simplest.rb +12 -0
  63. data/docs/ruby_basic/fsm/fsm_state_action.html +50 -0
  64. data/docs/ruby_basic/fsm/fsm_state_action.org +16 -0
  65. data/docs/ruby_basic/fsm/fsm_state_action.rb +34 -0
  66. data/docs/ruby_basic/fsm/fsm_state_action.results +14 -0
  67. data/docs/ruby_basic/fsm/fsm_state_action_rb.html +64 -0
  68. data/docs/ruby_basic/fsm/fsm_state_action_rb.org +13 -0
  69. data/docs/ruby_basic/fsm/fsm_state_action_results.html +46 -0
  70. data/docs/ruby_basic/fsm/fsm_state_action_results.org +13 -0
  71. data/docs/ruby_basic/fsm/fsm_state_key.rb +22 -0
  72. data/docs/ruby_basic/fsm/full_fsm +1 -0
  73. data/docs/ruby_basic/images/seminar_24s-05.jpg +0 -0
  74. data/docs/ruby_basic/images/seminar_24s-06.jpg +0 -0
  75. data/docs/ruby_basic/images/seminar_24s-07.jpg +0 -0
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  99. data/docs/ruby_basic/simple_tdd/README.html +74 -0
  100. data/docs/ruby_basic/simple_tdd/README.org +19 -0
  101. data/exe/hyper_card +3 -0
  102. data/lib/hyper_card/version.rb +5 -0
  103. data/lib/hyper_card.rb +9 -0
  104. data/sig/hyper_card.rbs +4 -0
  105. metadata +150 -0
data/docs/ruby_basic/fsm/complex/vasptest.o22698 ADDED
@@ -0,0 +1,4289 @@
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+ loading .bash_profile
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+ "098_098"
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+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
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+ * relax calc kpoints:50, in_plane:0.98, vertical:0.98
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+ running on 8 total cores
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+ distrk: each k-point on 8 cores, 1 groups
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+ distr: one band on 8 cores, 1 groups
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+ using from now: INCAR
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+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
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+
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+ POSCAR found : 1 types and 104 ions
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+ scaLAPACK will be used
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+
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+ -----------------------------------------------------------------------------
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+ | |
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+ | W W AA RRRRR N N II N N GGGG !!! |
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+ | W W A A R R NN N II NN N G G !!! |
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+ | W W A A R R N N N II N N N G !!! |
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+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
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+ | WW WW A A R R N NN II N NN G G |
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+ | W W A A R R N N II N N GGGG !!! |
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+ | |
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+ | For optimal performance we recommend to set |
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+ | NCORE= 4 - approx SQRT( number of cores) |
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+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
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+ | This setting can greatly improve the performance of VASP for DFT. |
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+ | The default, NCORE=1 might be grossly inefficient |
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+ | on modern multi-core architectures or massively parallel machines. |
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+ | Do your own testing !!!! |
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+ | Unfortunately you need to use the default for GW and RPA calculations. |
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+ | (for HF NCORE is supported but not extensively tested yet) |
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+ | |
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+ -----------------------------------------------------------------------------
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+
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+ LDA part: xc-table for Pade appr. of Perdew
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+ generate k-points for: 5 5 3
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+ POSCAR, INCAR and KPOINTS ok, starting setup
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+ FFT: planning ...
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+ WAVECAR not read
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+ WARNING: chargedensity file is incomplete
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+ WARNING: random wavefunctions but no delay for mixing, default for NELMDL
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+ entering main loop
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+ N E dE d eps ncg rms rms(c)
44
+ DAV: 1 0.248926730891E+03 0.24893E+03 -0.67672E+04 5016 0.645E+02
45
+ DAV: 2 -0.333470953354E+03 -0.58240E+03 -0.54815E+03 5954 0.117E+02
46
+ DAV: 3 -0.368804651170E+03 -0.35334E+02 -0.33623E+02 6088 0.241E+01
47
+ DAV: 4 -0.369560255770E+03 -0.75560E+00 -0.74410E+00 5880 0.352E+00
48
+ DAV: 5 -0.369575994227E+03 -0.15738E-01 -0.15676E-01 5880 0.449E-01 0.110E+01
49
+ DAV: 6 -0.367309626931E+03 0.22664E+01 -0.21870E+00 5672 0.245E+00 0.662E+00
50
+ DAV: 7 -0.366298686884E+03 0.10109E+01 -0.17468E+00 5680 0.185E+00 0.185E+00
51
+ DAV: 8 -0.366195723370E+03 0.10296E+00 -0.16882E-01 5728 0.690E-01 0.483E-01
52
+ DAV: 9 -0.366183238816E+03 0.12485E-01 -0.28802E-02 5656 0.279E-01 0.133E-01
53
+ DAV: 10 -0.366182890068E+03 0.34875E-03 -0.48034E-03 5816 0.104E-01 0.422E-02
54
+ DAV: 11 -0.366182856505E+03 0.33563E-04 -0.24895E-04 4280 0.276E-02
55
+ 1 F= -.36618286E+03 E0= -.36618291E+03 d E =-.366183E+03
56
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
57
+ trial: gam= 0.00000 g(F)= 0.379E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
58
+ search vector abs. value= 0.379E+02
59
+ bond charge predicted
60
+ N E dE d eps ncg rms rms(c)
61
+ DAV: 1 -0.376973568922E+03 -0.10791E+02 -0.28889E+02 5179 0.299E+01 0.429E+00
62
+ DAV: 2 -0.376944913339E+03 0.28656E-01 -0.26277E+01 5552 0.886E+00 0.230E+00
63
+ DAV: 3 -0.376719739107E+03 0.22517E+00 -0.15957E+00 5823 0.205E+00 0.108E+00
64
+ DAV: 4 -0.376680220017E+03 0.39519E-01 -0.23684E-01 5680 0.750E-01 0.344E-01
65
+ DAV: 5 -0.376681170151E+03 -0.95013E-03 -0.18792E-02 5743 0.238E-01 0.144E-01
66
+ DAV: 6 -0.376681236822E+03 -0.66670E-04 -0.16505E-03 5704 0.673E-02 0.326E-02
67
+ DAV: 7 -0.376681234670E+03 0.21512E-05 -0.15611E-04 3504 0.232E-02
68
+ 2 F= -.37668123E+03 E0= -.37668135E+03 d E =-.104984E+02
69
+ trial-energy change: -10.498378 1 .order -15.352116 -37.877621 7.173390
70
+ step: 0.7068(harm= 0.8408) dis= 0.20680 next Energy= -377.855132 (dE=-0.117E+02)
71
+ bond charge predicted
72
+ N E dE d eps ncg rms rms(c)
73
+ DAV: 1 -0.377796510166E+03 -0.11153E+01 -0.24718E+01 5123 0.835E+00 0.135E+00
74
+ DAV: 2 -0.377700173975E+03 0.96336E-01 -0.15664E+00 5374 0.222E+00 0.582E-01
75
+ DAV: 3 -0.377683742856E+03 0.16431E-01 -0.92514E-02 5880 0.497E-01 0.248E-01
76
+ DAV: 4 -0.377682345596E+03 0.13973E-02 -0.13759E-02 5614 0.173E-01 0.858E-02
77
+ DAV: 5 -0.377682384254E+03 -0.38658E-04 -0.10890E-03 5576 0.556E-02 0.310E-02
78
+ DAV: 6 -0.377682387550E+03 -0.32964E-05 -0.74992E-05 3024 0.163E-02
79
+ 3 F= -.37768239E+03 E0= -.37768220E+03 d E =-.114995E+02
80
+ curvature: -0.12 expect dE=-0.159E+00 dE for cont linesearch -0.187E-02
81
+ ZBRENT: interpolating
82
+ opt : 0.7349 next Energy= -377.693042 (dE=-0.115E+02)
83
+ bond charge predicted
84
+ N E dE d eps ncg rms rms(c)
85
+ DAV: 1 -0.377692202121E+03 -0.98179E-02 -0.23339E-01 5152 0.821E-01 0.124E-01
86
+ DAV: 2 -0.377691590373E+03 0.61175E-03 -0.14757E-02 5389 0.215E-01 0.590E-02
87
+ DAV: 3 -0.377691407177E+03 0.18320E-03 -0.76113E-04 5840 0.455E-02 0.253E-02
88
+ DAV: 4 -0.377691387533E+03 0.19644E-04 -0.13491E-04 2936 0.176E-02
89
+ 4 F= -.37769139E+03 E0= -.37769120E+03 d E =-.115085E+02
90
+ curvature: -0.70 expect dE=-0.934E+00 dE for cont linesearch -0.264E-03
91
+ trial: gam= 0.03836 g(F)= 0.133E+01 g(S)= 0.000E+00 ort =-0.119E+00 (trialstep = 0.947E+00)
92
+ search vector abs. value= 0.138E+01
93
+ bond charge predicted
94
+ N E dE d eps ncg rms rms(c)
95
+ DAV: 1 -0.378635058086E+03 -0.94365E+00 -0.80419E+00 5234 0.508E+00 0.729E-01
96
+ DAV: 2 -0.378610725774E+03 0.24332E-01 -0.59653E-01 5455 0.139E+00 0.314E-01
97
+ DAV: 3 -0.378607851796E+03 0.28740E-02 -0.23892E-02 5839 0.267E-01 0.166E-01
98
+ DAV: 4 -0.378607092362E+03 0.75943E-03 -0.38830E-03 5616 0.923E-02 0.506E-02
99
+ DAV: 5 -0.378607102816E+03 -0.10454E-04 -0.40240E-04 5224 0.338E-02
100
+ 5 F= -.37860710E+03 E0= -.37860716E+03 d E =-.915715E+00
101
+ trial-energy change: -0.915715 1 .order -0.920831 -1.258585 -0.583077
102
+ step: 1.8437(harm= 1.7644) dis= 0.05966 next Energy= -378.878828 (dE=-0.119E+01)
103
+ bond charge predicted
104
+ N E dE d eps ncg rms rms(c)
105
+ DAV: 1 -0.378897690902E+03 -0.29060E+00 -0.71647E+00 5276 0.478E+00 0.669E-01
106
+ DAV: 2 -0.378879121570E+03 0.18569E-01 -0.50883E-01 5455 0.129E+00 0.284E-01
107
+ DAV: 3 -0.378876865430E+03 0.22561E-02 -0.19871E-02 5864 0.243E-01 0.150E-01
108
+ DAV: 4 -0.378876320976E+03 0.54445E-03 -0.30602E-03 5624 0.829E-02 0.479E-02
109
+ DAV: 5 -0.378876334420E+03 -0.13444E-04 -0.33897E-04 4936 0.310E-02
110
+ 6 F= -.37887633E+03 E0= -.37887631E+03 d E =-.118495E+01
111
+ curvature: -0.91 expect dE=-0.172E+00 dE for cont linesearch -0.361E-04
112
+ trial: gam= 0.15050 g(F)= 0.190E+00 g(S)= 0.000E+00 ort =-0.741E-02 (trialstep = 0.113E+01)
113
+ search vector abs. value= 0.219E+00
114
+ bond charge predicted
115
+ N E dE d eps ncg rms rms(c)
116
+ DAV: 1 -0.379050336394E+03 -0.17402E+00 -0.15696E+00 5089 0.224E+00 0.271E-01
117
+ DAV: 2 -0.379049564048E+03 0.77235E-03 -0.58761E-02 5728 0.460E-01 0.138E-01
118
+ DAV: 3 -0.379048661670E+03 0.90238E-03 -0.43909E-03 5576 0.103E-01 0.505E-02
119
+ DAV: 4 -0.379048685950E+03 -0.24280E-04 -0.39394E-04 4712 0.344E-02
120
+ 7 F= -.37904869E+03 E0= -.37904868E+03 d E =-.172352E+00
121
+ trial-energy change: -0.172352 1 .order -0.172441 -0.212518 -0.132364
122
+ step: 2.9863(harm= 2.9863) dis= 0.03571 next Energy= -379.158068 (dE=-0.282E+00)
123
+ bond charge predicted
124
+ N E dE d eps ncg rms rms(c)
125
+ DAV: 1 -0.379168183723E+03 -0.11952E+00 -0.42865E+00 5057 0.370E+00 0.453E-01
126
+ DAV: 2 -0.379165754195E+03 0.24295E-02 -0.15989E-01 5744 0.760E-01 0.230E-01
127
+ DAV: 3 -0.379163306949E+03 0.24472E-02 -0.12307E-02 5615 0.171E-01 0.822E-02
128
+ DAV: 4 -0.379163398643E+03 -0.91695E-04 -0.11012E-03 5856 0.571E-02 0.409E-02
129
+ DAV: 5 -0.379163405478E+03 -0.68343E-05 -0.43449E-05 2981 0.120E-02
130
+ 8 F= -.37916341E+03 E0= -.37916335E+03 d E =-.287071E+00
131
+ curvature: -1.73 expect dE=-0.225E+00 dE for cont linesearch -0.185E-03
132
+ trial: gam= 0.63775 g(F)= 0.130E+00 g(S)= 0.000E+00 ort = 0.483E-02 (trialstep = 0.146E+01)
133
+ search vector abs. value= 0.225E+00
134
+ bond charge predicted
135
+ N E dE d eps ncg rms rms(c)
136
+ DAV: 1 -0.379323447073E+03 -0.16005E+00 -0.19202E+00 5020 0.266E+00 0.270E-01
137
+ DAV: 2 -0.379324007291E+03 -0.56022E-03 -0.61029E-02 5744 0.455E-01 0.141E-01
138
+ DAV: 3 -0.379323973305E+03 0.33986E-04 -0.18564E-03 5896 0.719E-02 0.780E-02
139
+ DAV: 4 -0.379323995154E+03 -0.21849E-04 -0.23879E-04 3846 0.260E-02
140
+ 9 F= -.37932400E+03 E0= -.37932394E+03 d E =-.160590E+00
141
+ trial-energy change: -0.160590 1 .order -0.160847 -0.193687 -0.128006
142
+ step: 4.2972(harm= 4.2972) dis= 0.06550 next Energy= -379.448988 (dE=-0.286E+00)
143
+ bond charge predicted
144
+ N E dE d eps ncg rms rms(c)
145
+ DAV: 1 -0.379445395812E+03 -0.12142E+00 -0.73179E+00 5017 0.518E+00 0.528E-01
146
+ DAV: 2 -0.379447416149E+03 -0.20203E-02 -0.23566E-01 5744 0.895E-01 0.274E-01
147
+ DAV: 3 -0.379447344479E+03 0.71670E-04 -0.72416E-03 5879 0.144E-01 0.155E-01
148
+ DAV: 4 -0.379447463422E+03 -0.11894E-03 -0.10444E-03 5824 0.521E-02 0.363E-02
149
+ DAV: 5 -0.379447463068E+03 0.35452E-06 -0.10494E-04 3093 0.185E-02
150
+ 10 F= -.37944746E+03 E0= -.37944743E+03 d E =-.284058E+00
151
+ curvature: -3.64 expect dE=-0.260E+00 dE for cont linesearch -0.392E-07
152
+ trial: gam= 0.62885 g(F)= 0.716E-01 g(S)= 0.000E+00 ort =-0.493E-04 (trialstep = 0.203E+01)
153
+ search vector abs. value= 0.160E+00
154
+ bond charge predicted
155
+ N E dE d eps ncg rms rms(c)
156
+ DAV: 1 -0.379520714295E+03 -0.73251E-01 -0.35634E+00 5057 0.338E+00 0.419E-01
157
+ DAV: 2 -0.379516609903E+03 0.41044E-02 -0.17084E-01 5536 0.753E-01 0.193E-01
158
+ DAV: 3 -0.379515365708E+03 0.12442E-02 -0.79648E-03 5888 0.147E-01 0.957E-02
159
+ DAV: 4 -0.379515327247E+03 0.38461E-04 -0.11811E-03 5672 0.526E-02 0.383E-02
160
+ DAV: 5 -0.379515339561E+03 -0.12314E-04 -0.75638E-05 3023 0.156E-02
161
+ 11 F= -.37951534E+03 E0= -.37951535E+03 d E =-.678765E-01
162
+ trial-energy change: -0.067876 1 .order -0.067180 -0.144892 0.010532
163
+ step: 1.8913(harm= 1.8880) dis= 0.02134 next Energy= -379.515687 (dE=-0.682E-01)
164
+ bond charge predicted
165
+ N E dE d eps ncg rms rms(c)
166
+ DAV: 1 -0.379515696645E+03 -0.36940E-03 -0.15619E-02 5115 0.225E-01 0.272E-02
167
+ DAV: 2 -0.379515683591E+03 0.13055E-04 -0.73874E-04 5568 0.495E-02
168
+ 12 F= -.37951568E+03 E0= -.37951570E+03 d E =-.682205E-01
169
+ curvature: -2.12 expect dE=-0.350E-01 dE for cont linesearch -0.623E-06
170
+ trial: gam= 0.22766 g(F)= 0.165E-01 g(S)= 0.000E+00 ort = 0.217E-03 (trialstep = 0.200E+01)
171
+ search vector abs. value= 0.250E-01
172
+ bond charge predicted
173
+ N E dE d eps ncg rms rms(c)
174
+ DAV: 1 -0.379541338059E+03 -0.25641E-01 -0.46248E-01 5037 0.125E+00 0.132E-01
175
+ DAV: 2 -0.379541557403E+03 -0.21934E-03 -0.10184E-02 5976 0.192E-01 0.761E-02
176
+ DAV: 3 -0.379541403774E+03 0.15363E-03 -0.87902E-04 5616 0.451E-02 0.216E-02
177
+ DAV: 4 -0.379541406527E+03 -0.27523E-05 -0.62259E-05 2965 0.150E-02
178
+ 13 F= -.37954141E+03 E0= -.37954139E+03 d E =-.257229E-01
179
+ trial-energy change: -0.025723 1 .order -0.025784 -0.033169 -0.018399
180
+ step: 4.4879(harm= 4.4879) dis= 0.01893 next Energy= -379.552927 (dE=-0.372E-01)
181
+ bond charge predicted
182
+ N E dE d eps ncg rms rms(c)
183
+ DAV: 1 -0.379553072372E+03 -0.11669E-01 -0.71963E-01 5035 0.155E+00 0.169E-01
184
+ DAV: 2 -0.379553438791E+03 -0.36642E-03 -0.15944E-02 5976 0.241E-01 0.976E-02
185
+ DAV: 3 -0.379553209253E+03 0.22954E-03 -0.13696E-03 5648 0.565E-02 0.275E-02
186
+ DAV: 4 -0.379553213707E+03 -0.44538E-05 -0.97829E-05 3110 0.188E-02
187
+ 14 F= -.37955321E+03 E0= -.37955311E+03 d E =-.375301E-01
188
+ curvature: -3.38 expect dE=-0.465E-01 dE for cont linesearch -0.715E-05
189
+ trial: gam= 0.80551 g(F)= 0.138E-01 g(S)= 0.000E+00 ort = 0.230E-03 (trialstep = 0.205E+01)
190
+ search vector abs. value= 0.303E-01
191
+ bond charge predicted
192
+ N E dE d eps ncg rms rms(c)
193
+ DAV: 1 -0.379569708901E+03 -0.16500E-01 -0.58987E-01 5020 0.142E+00 0.162E-01
194
+ DAV: 2 -0.379569672881E+03 0.36019E-04 -0.14117E-02 5928 0.224E-01 0.919E-02
195
+ DAV: 3 -0.379569464186E+03 0.20870E-03 -0.12983E-03 5616 0.548E-02 0.292E-02
196
+ DAV: 4 -0.379569466383E+03 -0.21971E-05 -0.10333E-04 3052 0.191E-02
197
+ 15 F= -.37956947E+03 E0= -.37956926E+03 d E =-.162527E-01
198
+ trial-energy change: -0.016253 1 .order -0.016351 -0.028673 -0.004028
199
+ step: 2.3894(harm= 2.3894) dis= 0.02190 next Energy= -379.569893 (dE=-0.167E-01)
200
+ bond charge predicted
201
+ N E dE d eps ncg rms rms(c)
202
+ DAV: 1 -0.379569810995E+03 -0.34681E-03 -0.15899E-02 5138 0.232E-01 0.269E-02
203
+ DAV: 2 -0.379569809024E+03 0.19707E-05 -0.38081E-04 5024 0.374E-02
204
+ 16 F= -.37956981E+03 E0= -.37956958E+03 d E =-.165953E-01
205
+ curvature: -2.60 expect dE=-0.117E-01 dE for cont linesearch -0.381E-06
206
+ trial: gam= 0.34098 g(F)= 0.449E-02 g(S)= 0.000E+00 ort = 0.667E-04 (trialstep = 0.212E+01)
207
+ search vector abs. value= 0.806E-02
208
+ bond charge predicted
209
+ N E dE d eps ncg rms rms(c)
210
+ DAV: 1 -0.379575563043E+03 -0.57520E-02 -0.18206E-01 5037 0.778E-01 0.105E-01
211
+ DAV: 2 -0.379575284395E+03 0.27865E-03 -0.81564E-03 5672 0.162E-01 0.522E-02
212
+ DAV: 3 -0.379575225943E+03 0.58452E-04 -0.35834E-04 4927 0.338E-02
213
+ 17 F= -.37957523E+03 E0= -.37957496E+03 d E =-.541692E-02
214
+ trial-energy change: -0.005417 1 .order -0.005515 -0.009570 -0.001461
215
+ step: 2.5031(harm= 2.5031) dis= 0.01281 next Energy= -379.575456 (dE=-0.565E-02)
216
+ bond charge predicted
217
+ N E dE d eps ncg rms rms(c)
218
+ DAV: 1 -0.379575334625E+03 -0.50230E-04 -0.55223E-03 5196 0.137E-01 0.240E-02
219
+ DAV: 2 -0.379575325427E+03 0.91979E-05 -0.23080E-04 4120 0.280E-02
220
+ 18 F= -.37957533E+03 E0= -.37957506E+03 d E =-.551640E-02
221
+ curvature: -2.24 expect dE=-0.325E-02 dE for cont linesearch -0.959E-06
222
+ trial: gam= 0.35678 g(F)= 0.145E-02 g(S)= 0.000E+00 ort =-0.588E-04 (trialstep = 0.220E+01)
223
+ search vector abs. value= 0.244E-02
224
+ bond charge predicted
225
+ N E dE d eps ncg rms rms(c)
226
+ DAV: 1 -0.379576918013E+03 -0.15834E-02 -0.61858E-02 5054 0.451E-01 0.619E-02
227
+ DAV: 2 -0.379576859198E+03 0.58814E-04 -0.24788E-03 5736 0.920E-02 0.329E-02
228
+ DAV: 3 -0.379576832661E+03 0.26537E-04 -0.11549E-04 3303 0.188E-02
229
+ 19 F= -.37957683E+03 E0= -.37957660E+03 d E =-.150723E-02
230
+ trial-energy change: -0.001507 1 .order -0.001533 -0.003144 0.000078
231
+ step: 2.1443(harm= 2.1443) dis= 0.00340 next Energy= -379.576859 (dE=-0.153E-02)
232
+ reached required accuracy - stopping structural energy minimisation
233
+ writing wavefunctions
234
+ * fix calc kpoints:50, in_plane:0.98, vertical:0.98
235
+ running on 8 total cores
236
+ distrk: each k-point on 8 cores, 1 groups
237
+ distr: one band on 8 cores, 1 groups
238
+ using from now: INCAR
239
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
240
+
241
+ POSCAR found type information on POSCAR Al
242
+ POSCAR found : 1 types and 104 ions
243
+ scaLAPACK will be used
244
+
245
+ -----------------------------------------------------------------------------
246
+ | |
247
+ | W W AA RRRRR N N II N N GGGG !!! |
248
+ | W W A A R R NN N II NN N G G !!! |
249
+ | W W A A R R N N N II N N N G !!! |
250
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
251
+ | WW WW A A R R N NN II N NN G G |
252
+ | W W A A R R N N II N N GGGG !!! |
253
+ | |
254
+ | For optimal performance we recommend to set |
255
+ | NCORE= 4 - approx SQRT( number of cores) |
256
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
257
+ | This setting can greatly improve the performance of VASP for DFT. |
258
+ | The default, NCORE=1 might be grossly inefficient |
259
+ | on modern multi-core architectures or massively parallel machines. |
260
+ | Do your own testing !!!! |
261
+ | Unfortunately you need to use the default for GW and RPA calculations. |
262
+ | (for HF NCORE is supported but not extensively tested yet) |
263
+ | |
264
+ -----------------------------------------------------------------------------
265
+
266
+ LDA part: xc-table for Pade appr. of Perdew
267
+ generate k-points for: 5 5 3
268
+ found WAVECAR, reading the header
269
+ POSCAR, INCAR and KPOINTS ok, starting setup
270
+ FFT: planning ...
271
+ reading WAVECAR
272
+ the WAVECAR file was read successfully
273
+ initial charge from wavefunction
274
+ entering main loop
275
+ N E dE d eps ncg rms rms(c)
276
+ DAV: 1 -0.379546162039E+03 -0.37955E+03 -0.21117E-04 3356 0.345E-02 0.509E-02
277
+ DAV: 2 -0.379546053709E+03 0.10833E-03 -0.18202E-04 3418 0.220E-02 0.278E-02
278
+ DAV: 3 -0.379546039319E+03 0.14390E-04 -0.91443E-05 2730 0.134E-02
279
+ 1 F= -.37954604E+03 E0= -.37954604E+03 d E =0.000000E+00
280
+ writing wavefunctions
281
+ "098_100"
282
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
283
+ * relax calc kpoints:50, in_plane:0.98, vertical:1.00
284
+ running on 8 total cores
285
+ distrk: each k-point on 8 cores, 1 groups
286
+ distr: one band on 8 cores, 1 groups
287
+ using from now: INCAR
288
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
289
+
290
+ POSCAR found : 1 types and 104 ions
291
+ scaLAPACK will be used
292
+
293
+ -----------------------------------------------------------------------------
294
+ | |
295
+ | W W AA RRRRR N N II N N GGGG !!! |
296
+ | W W A A R R NN N II NN N G G !!! |
297
+ | W W A A R R N N N II N N N G !!! |
298
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
299
+ | WW WW A A R R N NN II N NN G G |
300
+ | W W A A R R N N II N N GGGG !!! |
301
+ | |
302
+ | For optimal performance we recommend to set |
303
+ | NCORE= 4 - approx SQRT( number of cores) |
304
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
305
+ | This setting can greatly improve the performance of VASP for DFT. |
306
+ | The default, NCORE=1 might be grossly inefficient |
307
+ | on modern multi-core architectures or massively parallel machines. |
308
+ | Do your own testing !!!! |
309
+ | Unfortunately you need to use the default for GW and RPA calculations. |
310
+ | (for HF NCORE is supported but not extensively tested yet) |
311
+ | |
312
+ -----------------------------------------------------------------------------
313
+
314
+ LDA part: xc-table for Pade appr. of Perdew
315
+ generate k-points for: 5 5 3
316
+ found WAVECAR, reading the header
317
+ WAVECAR: different cutoff or change in lattice found
318
+ POSCAR, INCAR and KPOINTS ok, starting setup
319
+ FFT: planning ...
320
+ reading WAVECAR
321
+ the WAVECAR file was read successfully
322
+ WARNING: dimensions on CHGCAR file are different
323
+ entering main loop
324
+ N E dE d eps ncg rms rms(c)
325
+ DAV: 1 -0.372526001188E+03 -0.37253E+03 -0.24000E+02 5073 0.287E+01 0.106E+01
326
+ DAV: 2 -0.371097403826E+03 0.14286E+01 -0.70641E+00 5832 0.489E+00 0.657E+00
327
+ DAV: 3 -0.370035959500E+03 0.10614E+01 -0.14645E+00 5631 0.177E+00 0.120E+00
328
+ DAV: 4 -0.369989752574E+03 0.46207E-01 -0.87995E-02 5808 0.505E-01 0.416E-01
329
+ DAV: 5 -0.369981085878E+03 0.86667E-02 -0.22181E-02 5792 0.219E-01 0.103E-01
330
+ DAV: 6 -0.369980951566E+03 0.13431E-03 -0.31822E-03 5680 0.887E-02 0.367E-02
331
+ DAV: 7 -0.369980972283E+03 -0.20717E-04 -0.15414E-04 3398 0.227E-02
332
+ 1 F= -.36998097E+03 E0= -.36998078E+03 d E =-.369981E+03
333
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
334
+ trial: gam= 0.00000 g(F)= 0.293E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
335
+ search vector abs. value= 0.293E+02
336
+ bond charge predicted
337
+ N E dE d eps ncg rms rms(c)
338
+ DAV: 1 -0.379801445360E+03 -0.98205E+01 -0.22458E+02 5161 0.262E+01 0.371E+00
339
+ DAV: 2 -0.379780599462E+03 0.20846E-01 -0.19810E+01 5536 0.765E+00 0.199E+00
340
+ DAV: 3 -0.379608730919E+03 0.17187E+00 -0.11344E+00 5767 0.174E+00 0.967E-01
341
+ DAV: 4 -0.379576601587E+03 0.32129E-01 -0.19366E-01 5655 0.666E-01 0.298E-01
342
+ DAV: 5 -0.379577098958E+03 -0.49737E-03 -0.16427E-02 5719 0.219E-01 0.124E-01
343
+ DAV: 6 -0.379577137347E+03 -0.38389E-04 -0.11784E-03 5759 0.587E-02 0.260E-02
344
+ DAV: 7 -0.379577133638E+03 0.37094E-05 -0.12286E-04 3280 0.202E-02
345
+ 2 F= -.37957713E+03 E0= -.37957717E+03 d E =-.959616E+01
346
+ trial-energy change: -9.596161 1 .order -12.804664 -29.277813 3.668485
347
+ step: 0.7926(harm= 0.8887) dis= 0.20420 next Energy= -379.986180 (dE=-0.100E+02)
348
+ bond charge predicted
349
+ N E dE d eps ncg rms rms(c)
350
+ DAV: 1 -0.379959921604E+03 -0.38278E+00 -0.96186E+00 5140 0.518E+00 0.791E-01
351
+ DAV: 2 -0.379929732157E+03 0.30189E-01 -0.59085E-01 5414 0.137E+00 0.346E-01
352
+ DAV: 3 -0.379923747095E+03 0.59851E-02 -0.31986E-02 5831 0.297E-01 0.152E-01
353
+ DAV: 4 -0.379923176723E+03 0.57037E-03 -0.54507E-03 5600 0.108E-01 0.511E-02
354
+ DAV: 5 -0.379923196905E+03 -0.20182E-04 -0.49218E-04 5383 0.374E-02
355
+ 3 F= -.37992320E+03 E0= -.37992313E+03 d E =-.994222E+01
356
+ curvature: -0.11 expect dE=-0.110E+00 dE for cont linesearch -0.926E-03
357
+ ZBRENT: interpolating
358
+ opt : 0.8170 next Energy= -379.929147 (dE=-0.995E+01)
359
+ bond charge predicted
360
+ N E dE d eps ncg rms rms(c)
361
+ DAV: 1 -0.379928726942E+03 -0.55502E-02 -0.13183E-01 5198 0.616E-01 0.855E-02
362
+ DAV: 2 -0.379928493839E+03 0.23310E-03 -0.79203E-03 5471 0.158E-01 0.415E-02
363
+ DAV: 3 -0.379928398819E+03 0.95021E-04 -0.38715E-04 5342 0.327E-02
364
+ 4 F= -.37992840E+03 E0= -.37992833E+03 d E =-.994743E+01
365
+ curvature: -0.73 expect dE=-0.725E+00 dE for cont linesearch -0.734E-04
366
+ trial: gam= 0.03577 g(F)= 0.993E+00 g(S)= 0.000E+00 ort =-0.543E-01 (trialstep = 0.963E+00)
367
+ search vector abs. value= 0.103E+01
368
+ bond charge predicted
369
+ N E dE d eps ncg rms rms(c)
370
+ DAV: 1 -0.380659291168E+03 -0.73080E+00 -0.61002E+00 5238 0.441E+00 0.623E-01
371
+ DAV: 2 -0.380643224627E+03 0.16067E-01 -0.44947E-01 5470 0.120E+00 0.270E-01
372
+ DAV: 3 -0.380640928833E+03 0.22958E-02 -0.17869E-02 5847 0.233E-01 0.147E-01
373
+ DAV: 4 -0.380640343182E+03 0.58565E-03 -0.32818E-03 5624 0.829E-02 0.448E-02
374
+ DAV: 5 -0.380640350579E+03 -0.73965E-05 -0.26030E-04 4176 0.280E-02
375
+ 5 F= -.38064035E+03 E0= -.38063984E+03 d E =-.711952E+00
376
+ trial-energy change: -0.711952 1 .order -0.717449 -0.954698 -0.480200
377
+ step: 2.1138(harm= 1.9384) dis= 0.05838 next Energy= -380.917703 (dE=-0.989E+00)
378
+ bond charge predicted
379
+ N E dE d eps ncg rms rms(c)
380
+ DAV: 1 -0.380926113510E+03 -0.28577E+00 -0.86065E+00 5244 0.523E+00 0.720E-01
381
+ DAV: 2 -0.380905522965E+03 0.20591E-01 -0.60591E-01 5469 0.141E+00 0.307E-01
382
+ DAV: 3 -0.380902997114E+03 0.25259E-02 -0.23816E-02 5880 0.265E-01 0.164E-01
383
+ DAV: 4 -0.380902365784E+03 0.63133E-03 -0.36510E-03 5686 0.901E-02 0.524E-02
384
+ DAV: 5 -0.380902385470E+03 -0.19687E-04 -0.37639E-04 5056 0.328E-02
385
+ 6 F= -.38090239E+03 E0= -.38090216E+03 d E =-.973987E+00
386
+ curvature: -0.97 expect dE=-0.146E+00 dE for cont linesearch -0.136E-02
387
+ ZBRENT: interpolating
388
+ opt : 2.0325 next Energy= -380.903928 (dE=-0.976E+00)
389
+ bond charge predicted
390
+ N E dE d eps ncg rms rms(c)
391
+ DAV: 1 -0.380904056212E+03 -0.16904E-02 -0.41723E-02 5384 0.364E-01 0.491E-02
392
+ DAV: 2 -0.380903945756E+03 0.11046E-03 -0.28746E-03 5485 0.968E-02 0.201E-02
393
+ DAV: 3 -0.380903931386E+03 0.14370E-04 -0.99961E-05 3276 0.181E-02
394
+ 7 F= -.38090393E+03 E0= -.38090369E+03 d E =-.975533E+00
395
+ curvature: -1.10 expect dE=-0.153E+00 dE for cont linesearch -0.437E-06
396
+ trial: gam= 0.14518 g(F)= 0.139E+00 g(S)= 0.000E+00 ort =-0.638E-03 (trialstep = 0.118E+01)
397
+ search vector abs. value= 0.160E+00
398
+ bond charge predicted
399
+ N E dE d eps ncg rms rms(c)
400
+ DAV: 1 -0.381039541764E+03 -0.13560E+00 -0.12387E+00 5095 0.198E+00 0.242E-01
401
+ DAV: 2 -0.381038832214E+03 0.70955E-03 -0.48626E-02 5720 0.418E-01 0.121E-01
402
+ DAV: 3 -0.381038182764E+03 0.64945E-03 -0.33477E-03 5663 0.902E-02 0.462E-02
403
+ DAV: 4 -0.381038198604E+03 -0.15841E-04 -0.29992E-04 4216 0.300E-02
404
+ 8 F= -.38103820E+03 E0= -.38103806E+03 d E =-.134267E+00
405
+ trial-energy change: -0.134267 1 .order -0.134149 -0.162980 -0.105318
406
+ step: 3.3274(harm= 3.3274) dis= 0.03637 next Energy= -381.134262 (dE=-0.230E+00)
407
+ bond charge predicted
408
+ N E dE d eps ncg rms rms(c)
409
+ DAV: 1 -0.381139673571E+03 -0.10149E+00 -0.41194E+00 5090 0.362E+00 0.438E-01
410
+ DAV: 2 -0.381138113625E+03 0.15599E-02 -0.16026E-01 5727 0.759E-01 0.223E-01
411
+ DAV: 3 -0.381135966124E+03 0.21475E-02 -0.11064E-02 5654 0.164E-01 0.846E-02
412
+ DAV: 4 -0.381136042924E+03 -0.76800E-04 -0.10649E-03 5904 0.553E-02 0.402E-02
413
+ DAV: 5 -0.381136049426E+03 -0.65022E-05 -0.49632E-05 2965 0.125E-02
414
+ 9 F= -.38113605E+03 E0= -.38113596E+03 d E =-.232118E+00
415
+ curvature: -1.92 expect dE=-0.173E+00 dE for cont linesearch -0.264E-05
416
+ trial: gam= 0.62961 g(F)= 0.898E-01 g(S)= 0.000E+00 ort = 0.469E-03 (trialstep = 0.161E+01)
417
+ search vector abs. value= 0.154E+00
418
+ bond charge predicted
419
+ N E dE d eps ncg rms rms(c)
420
+ DAV: 1 -0.381256723872E+03 -0.12068E+00 -0.15830E+00 5041 0.241E+00 0.247E-01
421
+ DAV: 2 -0.381257151569E+03 -0.42770E-03 -0.51796E-02 5720 0.419E-01 0.129E-01
422
+ DAV: 3 -0.381257134349E+03 0.17219E-04 -0.15863E-03 5936 0.670E-02 0.730E-02
423
+ DAV: 4 -0.381257151438E+03 -0.17089E-04 -0.20743E-04 3616 0.242E-02
424
+ 10 F= -.38125715E+03 E0= -.38125697E+03 d E =-.121102E+00
425
+ trial-energy change: -0.121102 1 .order -0.121338 -0.144794 -0.097883
426
+ step: 4.9609(harm= 4.9609) dis= 0.06153 next Energy= -381.359509 (dE=-0.223E+00)
427
+ bond charge predicted
428
+ N E dE d eps ncg rms rms(c)
429
+ DAV: 1 -0.381352411218E+03 -0.95277E-01 -0.69275E+00 5025 0.502E+00 0.507E-01
430
+ DAV: 2 -0.381355526536E+03 -0.31153E-02 -0.22359E-01 5728 0.872E-01 0.267E-01
431
+ DAV: 3 -0.381355535298E+03 -0.87623E-05 -0.68410E-03 5912 0.138E-01 0.149E-01
432
+ DAV: 4 -0.381355653967E+03 -0.11867E-03 -0.91269E-04 5856 0.492E-02 0.341E-02
433
+ DAV: 5 -0.381355654560E+03 -0.59281E-06 -0.96373E-05 3088 0.177E-02
434
+ 11 F= -.38135565E+03 E0= -.38135571E+03 d E =-.219605E+00
435
+ curvature: -4.23 expect dE=-0.216E+00 dE for cont linesearch -0.770E-04
436
+ trial: gam= 0.62886 g(F)= 0.510E-01 g(S)= 0.000E+00 ort =-0.167E-02 (trialstep = 0.228E+01)
437
+ search vector abs. value= 0.110E+00
438
+ bond charge predicted
439
+ N E dE d eps ncg rms rms(c)
440
+ DAV: 1 -0.381407703574E+03 -0.52050E-01 -0.30815E+00 5064 0.313E+00 0.375E-01
441
+ DAV: 2 -0.381405400875E+03 0.23027E-02 -0.14848E-01 5600 0.703E-01 0.174E-01
442
+ DAV: 3 -0.381404439696E+03 0.96118E-03 -0.66830E-03 5856 0.133E-01 0.835E-02
443
+ DAV: 4 -0.381404425469E+03 0.14227E-04 -0.85039E-04 5720 0.456E-02
444
+ 12 F= -.38140443E+03 E0= -.38140453E+03 d E =-.487709E-01
445
+ trial-energy change: -0.048771 1 .order -0.048940 -0.113887 0.016007
446
+ step: 1.9973(harm= 1.9973) dis= 0.01857 next Energy= -381.405581 (dE=-0.499E-01)
447
+ bond charge predicted
448
+ N E dE d eps ncg rms rms(c)
449
+ DAV: 1 -0.381405493308E+03 -0.10536E-02 -0.46800E-02 5149 0.387E-01 0.434E-02
450
+ DAV: 2 -0.381405440594E+03 0.52714E-04 -0.23752E-03 5567 0.886E-02 0.184E-02
451
+ DAV: 3 -0.381405421276E+03 0.19318E-04 -0.98073E-05 3135 0.169E-02
452
+ 13 F= -.38140542E+03 E0= -.38140558E+03 d E =-.497667E-01
453
+ curvature: -2.19 expect dE=-0.283E-01 dE for cont linesearch -0.169E-06
454
+ trial: gam= 0.20983 g(F)= 0.129E-01 g(S)= 0.000E+00 ort = 0.920E-04 (trialstep = 0.222E+01)
455
+ search vector abs. value= 0.178E-01
456
+ bond charge predicted
457
+ N E dE d eps ncg rms rms(c)
458
+ DAV: 1 -0.381428100542E+03 -0.22660E-01 -0.38338E-01 5051 0.115E+00 0.118E-01
459
+ DAV: 2 -0.381428315903E+03 -0.21536E-03 -0.71637E-03 6016 0.162E-01 0.700E-02
460
+ DAV: 3 -0.381428221677E+03 0.94226E-04 -0.51089E-04 5574 0.348E-02
461
+ 14 F= -.38142822E+03 E0= -.38142827E+03 d E =-.228004E-01
462
+ trial-energy change: -0.022800 1 .order -0.022924 -0.028678 -0.017169
463
+ step: 5.5360(harm= 5.5360) dis= 0.02814 next Energy= -381.441150 (dE=-0.357E-01)
464
+ bond charge predicted
465
+ N E dE d eps ncg rms rms(c)
466
+ DAV: 1 -0.381440907826E+03 -0.12592E-01 -0.85318E-01 5036 0.171E+00 0.184E-01
467
+ DAV: 2 -0.381441442962E+03 -0.53514E-03 -0.15811E-02 6024 0.240E-01 0.110E-01
468
+ DAV: 3 -0.381441256400E+03 0.18656E-03 -0.11473E-03 5655 0.522E-02 0.314E-02
469
+ DAV: 4 -0.381441265012E+03 -0.86117E-05 -0.76955E-05 3080 0.165E-02
470
+ 15 F= -.38144127E+03 E0= -.38144117E+03 d E =-.358437E-01
471
+ curvature: -3.81 expect dE=-0.361E-01 dE for cont linesearch -0.102E-04
472
+ trial: gam= 0.76432 g(F)= 0.947E-02 g(S)= 0.000E+00 ort = 0.218E-03 (trialstep = 0.254E+01)
473
+ search vector abs. value= 0.202E-01
474
+ bond charge predicted
475
+ N E dE d eps ncg rms rms(c)
476
+ DAV: 1 -0.381455464265E+03 -0.14208E-01 -0.59446E-01 5038 0.142E+00 0.160E-01
477
+ DAV: 2 -0.381455585411E+03 -0.12115E-03 -0.15937E-02 5895 0.236E-01 0.903E-02
478
+ DAV: 3 -0.381455391901E+03 0.19351E-03 -0.12130E-03 5679 0.538E-02 0.308E-02
479
+ DAV: 4 -0.381455396160E+03 -0.42583E-05 -0.10560E-04 3056 0.191E-02
480
+ 16 F= -.38145540E+03 E0= -.38145533E+03 d E =-.141311E-01
481
+ trial-energy change: -0.014131 1 .order -0.014030 -0.024468 -0.003592
482
+ step: 2.9756(harm= 2.9756) dis= 0.02471 next Energy= -381.455604 (dE=-0.143E-01)
483
+ bond charge predicted
484
+ N E dE d eps ncg rms rms(c)
485
+ DAV: 1 -0.381455638255E+03 -0.24635E-03 -0.17671E-02 5136 0.244E-01 0.272E-02
486
+ DAV: 2 -0.381455644289E+03 -0.60340E-05 -0.47237E-04 5438 0.409E-02
487
+ 17 F= -.38145564E+03 E0= -.38145558E+03 d E =-.143793E-01
488
+ curvature: -3.12 expect dE=-0.979E-02 dE for cont linesearch -0.413E-05
489
+ trial: gam= 0.37337 g(F)= 0.314E-02 g(S)= 0.000E+00 ort =-0.164E-03 (trialstep = 0.263E+01)
490
+ search vector abs. value= 0.583E-02
491
+ bond charge predicted
492
+ N E dE d eps ncg rms rms(c)
493
+ DAV: 1 -0.381460003507E+03 -0.43653E-02 -0.20301E-01 5068 0.814E-01 0.102E-01
494
+ DAV: 2 -0.381459914575E+03 0.88932E-04 -0.83182E-03 5776 0.166E-01 0.530E-02
495
+ DAV: 3 -0.381459859746E+03 0.54829E-04 -0.32573E-04 4591 0.309E-02
496
+ 18 F= -.38145986E+03 E0= -.38145982E+03 d E =-.421546E-02
497
+ trial-energy change: -0.004215 1 .order -0.004244 -0.008090 -0.000398
498
+ step: 2.7621(harm= 2.7621) dis= 0.00919 next Energy= -381.459899 (dE=-0.425E-02)
499
+ bond charge predicted
500
+ N E dE d eps ncg rms rms(c)
501
+ DAV: 1 -0.381459863504E+03 0.51071E-04 -0.50802E-04 5151 0.417E-02 0.118E-02
502
+ DAV: 2 -0.381459863484E+03 0.20551E-07 -0.20866E-05 2849 0.871E-03
503
+ 19 F= -.38145986E+03 E0= -.38145982E+03 d E =-.421920E-02
504
+ curvature: -2.61 expect dE=-0.227E-02 dE for cont linesearch -0.121E-06
505
+ trial: gam= 0.25746 g(F)= 0.870E-03 g(S)= 0.000E+00 ort =-0.164E-04 (trialstep = 0.265E+01)
506
+ search vector abs. value= 0.125E-02
507
+ bond charge predicted
508
+ N E dE d eps ncg rms rms(c)
509
+ DAV: 1 -0.381460850901E+03 -0.98740E-03 -0.46830E-02 5124 0.388E-01 0.498E-02
510
+ DAV: 2 -0.381460828385E+03 0.22516E-04 -0.15224E-03 5871 0.726E-02 0.275E-02
511
+ DAV: 3 -0.381460801003E+03 0.27382E-04 -0.10743E-04 3043 0.166E-02
512
+ 20 F= -.38146080E+03 E0= -.38146079E+03 d E =-.937519E-03
513
+ trial-energy change: -0.000938 1 .order -0.000940 -0.002297 0.000416
514
+ step: 2.2464(harm= 2.2464) dis= 0.00212 next Energy= -381.460836 (dE=-0.972E-03)
515
+ reached required accuracy - stopping structural energy minimisation
516
+ writing wavefunctions
517
+ * fix calc kpoints:50, in_plane:0.98, vertical:1.00
518
+ running on 8 total cores
519
+ distrk: each k-point on 8 cores, 1 groups
520
+ distr: one band on 8 cores, 1 groups
521
+ using from now: INCAR
522
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
523
+
524
+ POSCAR found type information on POSCAR Al
525
+ POSCAR found : 1 types and 104 ions
526
+ scaLAPACK will be used
527
+
528
+ -----------------------------------------------------------------------------
529
+ | |
530
+ | W W AA RRRRR N N II N N GGGG !!! |
531
+ | W W A A R R NN N II NN N G G !!! |
532
+ | W W A A R R N N N II N N N G !!! |
533
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
534
+ | WW WW A A R R N NN II N NN G G |
535
+ | W W A A R R N N II N N GGGG !!! |
536
+ | |
537
+ | For optimal performance we recommend to set |
538
+ | NCORE= 4 - approx SQRT( number of cores) |
539
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
540
+ | This setting can greatly improve the performance of VASP for DFT. |
541
+ | The default, NCORE=1 might be grossly inefficient |
542
+ | on modern multi-core architectures or massively parallel machines. |
543
+ | Do your own testing !!!! |
544
+ | Unfortunately you need to use the default for GW and RPA calculations. |
545
+ | (for HF NCORE is supported but not extensively tested yet) |
546
+ | |
547
+ -----------------------------------------------------------------------------
548
+
549
+ LDA part: xc-table for Pade appr. of Perdew
550
+ generate k-points for: 5 5 3
551
+ found WAVECAR, reading the header
552
+ POSCAR, INCAR and KPOINTS ok, starting setup
553
+ FFT: planning ...
554
+ reading WAVECAR
555
+ the WAVECAR file was read successfully
556
+ initial charge from wavefunction
557
+ entering main loop
558
+ N E dE d eps ncg rms rms(c)
559
+ DAV: 1 -0.381435431302E+03 -0.38144E+03 -0.15378E-04 2879 0.312E-02 0.480E-02
560
+ DAV: 2 -0.381435374288E+03 0.57013E-04 -0.19000E-04 3561 0.218E-02
561
+ 1 F= -.38143537E+03 E0= -.38143537E+03 d E =0.000000E+00
562
+ writing wavefunctions
563
+ "098_102"
564
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
565
+ * relax calc kpoints:50, in_plane:0.98, vertical:1.02
566
+ running on 8 total cores
567
+ distrk: each k-point on 8 cores, 1 groups
568
+ distr: one band on 8 cores, 1 groups
569
+ using from now: INCAR
570
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
571
+
572
+ POSCAR found : 1 types and 104 ions
573
+ scaLAPACK will be used
574
+
575
+ -----------------------------------------------------------------------------
576
+ | |
577
+ | W W AA RRRRR N N II N N GGGG !!! |
578
+ | W W A A R R NN N II NN N G G !!! |
579
+ | W W A A R R N N N II N N N G !!! |
580
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
581
+ | WW WW A A R R N NN II N NN G G |
582
+ | W W A A R R N N II N N GGGG !!! |
583
+ | |
584
+ | For optimal performance we recommend to set |
585
+ | NCORE= 4 - approx SQRT( number of cores) |
586
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
587
+ | This setting can greatly improve the performance of VASP for DFT. |
588
+ | The default, NCORE=1 might be grossly inefficient |
589
+ | on modern multi-core architectures or massively parallel machines. |
590
+ | Do your own testing !!!! |
591
+ | Unfortunately you need to use the default for GW and RPA calculations. |
592
+ | (for HF NCORE is supported but not extensively tested yet) |
593
+ | |
594
+ -----------------------------------------------------------------------------
595
+
596
+ LDA part: xc-table for Pade appr. of Perdew
597
+ generate k-points for: 5 5 3
598
+ found WAVECAR, reading the header
599
+ WAVECAR: different cutoff or change in lattice found
600
+ POSCAR, INCAR and KPOINTS ok, starting setup
601
+ FFT: planning ...
602
+ reading WAVECAR
603
+ the WAVECAR file was read successfully
604
+ WARNING: dimensions on CHGCAR file are different
605
+ entering main loop
606
+ N E dE d eps ncg rms rms(c)
607
+ DAV: 1 -0.375153179894E+03 -0.37515E+03 -0.22172E+02 5091 0.273E+01 0.104E+01
608
+ DAV: 2 -0.373823644363E+03 0.13295E+01 -0.67244E+00 5839 0.474E+00 0.643E+00
609
+ DAV: 3 -0.372813579566E+03 0.10101E+01 -0.13538E+00 5718 0.170E+00 0.110E+00
610
+ DAV: 4 -0.372770687411E+03 0.42892E-01 -0.84058E-02 5735 0.489E-01 0.394E-01
611
+ DAV: 5 -0.372763423275E+03 0.72641E-02 -0.19968E-02 5908 0.201E-01 0.105E-01
612
+ DAV: 6 -0.372763260239E+03 0.16304E-03 -0.24624E-03 5647 0.773E-02 0.368E-02
613
+ DAV: 7 -0.372763286561E+03 -0.26322E-04 -0.11730E-04 3199 0.193E-02
614
+ 1 F= -.37276329E+03 E0= -.37276322E+03 d E =-.372763E+03
615
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
616
+ trial: gam= 0.00000 g(F)= 0.228E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
617
+ search vector abs. value= 0.228E+02
618
+ bond charge predicted
619
+ N E dE d eps ncg rms rms(c)
620
+ DAV: 1 -0.381431733076E+03 -0.86685E+01 -0.17439E+02 5169 0.230E+01 0.314E+00
621
+ DAV: 2 -0.381503837417E+03 -0.72104E-01 -0.14866E+01 5570 0.658E+00 0.171E+00
622
+ DAV: 3 -0.381372190053E+03 0.13165E+00 -0.79951E-01 5700 0.146E+00 0.828E-01
623
+ DAV: 4 -0.381349046453E+03 0.23144E-01 -0.15081E-01 5670 0.578E-01 0.254E-01
624
+ DAV: 5 -0.381349201442E+03 -0.15499E-03 -0.14976E-02 5576 0.204E-01 0.116E-01
625
+ DAV: 6 -0.381349204136E+03 -0.26931E-05 -0.90268E-04 5877 0.531E-02
626
+ 2 F= -.38134920E+03 E0= -.38134912E+03 d E =-.858592E+01
627
+ trial-energy change: -8.585918 1 .order -10.689523 -22.776522 1.397476
628
+ step: 0.8918(harm= 0.9422) dis= 0.20277 next Energy= -381.427459 (dE=-0.866E+01)
629
+ bond charge predicted
630
+ N E dE d eps ncg rms rms(c)
631
+ DAV: 1 -0.381422812557E+03 -0.73611E-01 -0.20049E+00 5205 0.237E+00 0.344E-01
632
+ DAV: 2 -0.381417860020E+03 0.49525E-02 -0.12110E-01 5462 0.619E-01 0.158E-01
633
+ DAV: 3 -0.381416535900E+03 0.13241E-02 -0.64583E-03 5790 0.131E-01 0.676E-02
634
+ DAV: 4 -0.381416422904E+03 0.11300E-03 -0.10582E-03 5632 0.482E-02 0.225E-02
635
+ DAV: 5 -0.381416427894E+03 -0.49908E-05 -0.84694E-05 2997 0.162E-02
636
+ 3 F= -.38141643E+03 E0= -.38141636E+03 d E =-.865314E+01
637
+ curvature: -0.11 expect dE=-0.814E-01 dE for cont linesearch -0.201E-03
638
+ ZBRENT: interpolating
639
+ opt : 0.9054 next Energy= -381.417792 (dE=-0.865E+01)
640
+ bond charge predicted
641
+ N E dE d eps ncg rms rms(c)
642
+ DAV: 1 -0.381417763963E+03 -0.13411E-02 -0.31565E-02 5225 0.299E-01 0.410E-02
643
+ DAV: 2 -0.381417709135E+03 0.54828E-04 -0.18917E-03 5494 0.773E-02 0.194E-02
644
+ DAV: 3 -0.381417687951E+03 0.21185E-04 -0.85162E-05 3062 0.159E-02
645
+ 4 F= -.38141769E+03 E0= -.38141762E+03 d E =-.865440E+01
646
+ curvature: -0.77 expect dE=-0.561E+00 dE for cont linesearch -0.269E-05
647
+ trial: gam= 0.03236 g(F)= 0.728E+00 g(S)= 0.000E+00 ort =-0.892E-02 (trialstep = 0.981E+00)
648
+ search vector abs. value= 0.751E+00
649
+ bond charge predicted
650
+ N E dE d eps ncg rms rms(c)
651
+ DAV: 1 -0.381976481625E+03 -0.55877E+00 -0.45238E+00 5252 0.379E+00 0.505E-01
652
+ DAV: 2 -0.381969324957E+03 0.71567E-02 -0.30758E-01 5510 0.100E+00 0.229E-01
653
+ DAV: 3 -0.381967703368E+03 0.16216E-02 -0.11862E-02 5886 0.185E-01 0.120E-01
654
+ DAV: 4 -0.381967337114E+03 0.36625E-03 -0.19749E-03 5630 0.657E-02 0.378E-02
655
+ DAV: 5 -0.381967343836E+03 -0.67222E-05 -0.16596E-04 3447 0.227E-02
656
+ 5 F= -.38196734E+03 E0= -.38196734E+03 d E =-.549656E+00
657
+ trial-energy change: -0.549656 1 .order -0.550678 -0.714128 -0.387228
658
+ step: 2.1432(harm= 2.1432) dis= 0.05080 next Energy= -382.197710 (dE=-0.780E+00)
659
+ bond charge predicted
660
+ N E dE d eps ncg rms rms(c)
661
+ DAV: 1 -0.382221460968E+03 -0.25412E+00 -0.62967E+00 5255 0.447E+00 0.588E-01
662
+ DAV: 2 -0.382211610665E+03 0.98503E-02 -0.42107E-01 5500 0.117E+00 0.261E-01
663
+ DAV: 3 -0.382209626621E+03 0.19840E-02 -0.16285E-02 5918 0.216E-01 0.137E-01
664
+ DAV: 4 -0.382209202295E+03 0.42433E-03 -0.24930E-03 5663 0.747E-02 0.441E-02
665
+ DAV: 5 -0.382209216421E+03 -0.14126E-04 -0.24729E-04 4078 0.271E-02
666
+ 6 F= -.38220922E+03 E0= -.38220915E+03 d E =-.791528E+00
667
+ curvature: -1.11 expect dE=-0.107E+00 dE for cont linesearch -0.104E-02
668
+ ZBRENT: extrapolating
669
+ opt : 2.2272 next Energy= -382.210333 (dE=-0.793E+00)
670
+ bond charge predicted
671
+ N E dE d eps ncg rms rms(c)
672
+ DAV: 1 -0.382210496843E+03 -0.12945E-02 -0.33443E-02 5428 0.325E-01 0.435E-02
673
+ DAV: 2 -0.382210450442E+03 0.46401E-04 -0.21626E-03 5510 0.847E-02 0.196E-02
674
+ DAV: 3 -0.382210439314E+03 0.11128E-04 -0.75310E-05 3221 0.154E-02
675
+ 7 F= -.38221044E+03 E0= -.38221037E+03 d E =-.792751E+00
676
+ curvature: -1.19 expect dE=-0.122E+00 dE for cont linesearch -0.976E-05
677
+ trial: gam= 0.14411 g(F)= 0.103E+00 g(S)= 0.000E+00 ort = 0.249E-02 (trialstep = 0.123E+01)
678
+ search vector abs. value= 0.119E+00
679
+ bond charge predicted
680
+ N E dE d eps ncg rms rms(c)
681
+ DAV: 1 -0.382315370087E+03 -0.10492E+00 -0.97852E-01 5073 0.176E+00 0.204E-01
682
+ DAV: 2 -0.382315443690E+03 -0.73603E-04 -0.38482E-02 5712 0.370E-01 0.104E-01
683
+ DAV: 3 -0.382315026914E+03 0.41678E-03 -0.22764E-03 5734 0.752E-02 0.420E-02
684
+ DAV: 4 -0.382315036934E+03 -0.10020E-04 -0.21596E-04 3653 0.255E-02
685
+ 8 F= -.38231504E+03 E0= -.38231498E+03 d E =-.104598E+00
686
+ trial-energy change: -0.104598 1 .order -0.104907 -0.126550 -0.083263
687
+ step: 3.5968(harm= 3.5968) dis= 0.03859 next Energy= -382.395425 (dE=-0.185E+00)
688
+ bond charge predicted
689
+ N E dE d eps ncg rms rms(c)
690
+ DAV: 1 -0.382397557636E+03 -0.82531E-01 -0.36143E+00 5032 0.339E+00 0.392E-01
691
+ DAV: 2 -0.382397826229E+03 -0.26859E-03 -0.14250E-01 5728 0.713E-01 0.200E-01
692
+ DAV: 3 -0.382396342954E+03 0.14833E-02 -0.81937E-03 5767 0.144E-01 0.837E-02
693
+ DAV: 4 -0.382396385837E+03 -0.42883E-04 -0.89800E-04 5832 0.495E-02
694
+ 9 F= -.38239639E+03 E0= -.38239635E+03 d E =-.185947E+00
695
+ curvature: -2.08 expect dE=-0.135E+00 dE for cont linesearch -0.488E-04
696
+ trial: gam= 0.60235 g(F)= 0.648E-01 g(S)= 0.000E+00 ort = 0.167E-02 (trialstep = 0.170E+01)
697
+ search vector abs. value= 0.110E+00
698
+ bond charge predicted
699
+ N E dE d eps ncg rms rms(c)
700
+ DAV: 1 -0.382488415505E+03 -0.92073E-01 -0.12651E+00 5024 0.215E+00 0.218E-01
701
+ DAV: 2 -0.382489353759E+03 -0.93825E-03 -0.39822E-02 5744 0.368E-01 0.118E-01
702
+ DAV: 3 -0.382489339105E+03 0.14654E-04 -0.12224E-03 5880 0.578E-02 0.633E-02
703
+ DAV: 4 -0.382489358789E+03 -0.19684E-04 -0.14855E-04 3336 0.210E-02
704
+ 10 F= -.38248936E+03 E0= -.38248934E+03 d E =-.929730E-01
705
+ trial-energy change: -0.092973 1 .order -0.092780 -0.112136 -0.073424
706
+ step: 4.9347(harm= 4.9347) dis= 0.04958 next Energy= -382.558795 (dE=-0.162E+00)
707
+ bond charge predicted
708
+ N E dE d eps ncg rms rms(c)
709
+ DAV: 1 -0.382555629759E+03 -0.66291E-01 -0.45760E+00 5024 0.408E+00 0.400E-01
710
+ DAV: 2 -0.382559418939E+03 -0.37892E-02 -0.14446E-01 5784 0.702E-01 0.215E-01
711
+ DAV: 3 -0.382559394705E+03 0.24234E-04 -0.43142E-03 5864 0.109E-01 0.116E-01
712
+ DAV: 4 -0.382559478369E+03 -0.83665E-04 -0.57430E-04 5792 0.392E-02
713
+ 11 F= -.38255948E+03 E0= -.38255940E+03 d E =-.163093E+00
714
+ curvature: -4.12 expect dE=-0.148E+00 dE for cont linesearch -0.270E-04
715
+ trial: gam= 0.57836 g(F)= 0.359E-01 g(S)= 0.000E+00 ort = 0.848E-03 (trialstep = 0.235E+01)
716
+ search vector abs. value= 0.736E-01
717
+ bond charge predicted
718
+ N E dE d eps ncg rms rms(c)
719
+ DAV: 1 -0.382606875420E+03 -0.47481E-01 -0.22026E+00 5058 0.262E+00 0.325E-01
720
+ DAV: 2 -0.382604528334E+03 0.23471E-02 -0.10791E-01 5606 0.598E-01 0.149E-01
721
+ DAV: 3 -0.382603816524E+03 0.71181E-03 -0.49983E-03 5846 0.114E-01 0.718E-02
722
+ DAV: 4 -0.382603810937E+03 0.55865E-05 -0.63575E-04 5664 0.393E-02
723
+ 12 F= -.38260381E+03 E0= -.38260371E+03 d E =-.443326E-01
724
+ trial-energy change: -0.044333 1 .order -0.044477 -0.085458 -0.003496
725
+ step: 2.4501(harm= 2.4501) dis= 0.01863 next Energy= -382.604030 (dE=-0.446E-01)
726
+ bond charge predicted
727
+ N E dE d eps ncg rms rms(c)
728
+ DAV: 1 -0.382603905980E+03 -0.89456E-04 -0.41263E-03 5259 0.113E-01 0.189E-02
729
+ DAV: 2 -0.382603904697E+03 0.12837E-05 -0.17274E-04 3648 0.250E-02
730
+ 13 F= -.38260390E+03 E0= -.38260382E+03 d E =-.444263E-01
731
+ curvature: -2.48 expect dE=-0.294E-01 dE for cont linesearch -0.322E-06
732
+ trial: gam= 0.34057 g(F)= 0.119E-01 g(S)= 0.000E+00 ort = 0.978E-04 (trialstep = 0.237E+01)
733
+ search vector abs. value= 0.205E-01
734
+ bond charge predicted
735
+ N E dE d eps ncg rms rms(c)
736
+ DAV: 1 -0.382625853278E+03 -0.21947E-01 -0.48873E-01 5022 0.129E+00 0.133E-01
737
+ DAV: 2 -0.382626270764E+03 -0.41749E-03 -0.98137E-03 6032 0.187E-01 0.790E-02
738
+ DAV: 3 -0.382626186229E+03 0.84535E-04 -0.63326E-04 5670 0.391E-02
739
+ 14 F= -.38262619E+03 E0= -.38262617E+03 d E =-.222815E-01
740
+ trial-energy change: -0.022282 1 .order -0.022366 -0.028177 -0.016555
741
+ step: 5.7453(harm= 5.7453) dis= 0.02750 next Energy= -382.638060 (dE=-0.342E-01)
742
+ bond charge predicted
743
+ N E dE d eps ncg rms rms(c)
744
+ DAV: 1 -0.382637960532E+03 -0.11690E-01 -0.99229E-01 5020 0.184E+00 0.189E-01
745
+ DAV: 2 -0.382638922356E+03 -0.96182E-03 -0.19725E-02 6032 0.265E-01 0.113E-01
746
+ DAV: 3 -0.382638778130E+03 0.14423E-03 -0.12051E-03 5670 0.544E-02 0.338E-02
747
+ DAV: 4 -0.382638790022E+03 -0.11892E-04 -0.89409E-05 3160 0.177E-02
748
+ 15 F= -.38263879E+03 E0= -.38263884E+03 d E =-.348853E-01
749
+ curvature: -4.94 expect dE=-0.395E-01 dE for cont linesearch -0.746E-05
750
+ trial: gam= 0.63981 g(F)= 0.799E-02 g(S)= 0.000E+00 ort = 0.176E-03 (trialstep = 0.304E+01)
751
+ search vector abs. value= 0.166E-01
752
+ bond charge predicted
753
+ N E dE d eps ncg rms rms(c)
754
+ DAV: 1 -0.382650287581E+03 -0.11509E-01 -0.69896E-01 5033 0.154E+00 0.172E-01
755
+ DAV: 2 -0.382650351899E+03 -0.64318E-04 -0.20075E-02 5864 0.265E-01 0.952E-02
756
+ DAV: 3 -0.382650137329E+03 0.21457E-03 -0.13381E-03 5712 0.574E-02 0.378E-02
757
+ DAV: 4 -0.382650147628E+03 -0.10299E-04 -0.10913E-04 3088 0.191E-02
758
+ 16 F= -.38265015E+03 E0= -.38265021E+03 d E =-.113576E-01
759
+ trial-energy change: -0.011358 1 .order -0.011338 -0.024685 0.002010
760
+ step: 2.8157(harm= 2.8157) dis= 0.01938 next Energy= -382.650203 (dE=-0.114E-01)
761
+ bond charge predicted
762
+ N E dE d eps ncg rms rms(c)
763
+ DAV: 1 -0.382650214044E+03 -0.76715E-04 -0.39212E-03 5181 0.116E-01 0.123E-02
764
+ DAV: 2 -0.382650212042E+03 0.20019E-05 -0.97291E-05 2972 0.193E-02
765
+ 17 F= -.38265021E+03 E0= -.38265028E+03 d E =-.114220E-01
766
+ curvature: -2.88 expect dE=-0.767E-02 dE for cont linesearch -0.119E-06
767
+ trial: gam= 0.36331 g(F)= 0.266E-02 g(S)= 0.000E+00 ort = 0.261E-04 (trialstep = 0.300E+01)
768
+ search vector abs. value= 0.487E-02
769
+ bond charge predicted
770
+ N E dE d eps ncg rms rms(c)
771
+ DAV: 1 -0.382654483134E+03 -0.42691E-02 -0.21020E-01 5050 0.835E-01 0.946E-02
772
+ DAV: 2 -0.382654507131E+03 -0.23997E-04 -0.72822E-03 5791 0.156E-01 0.510E-02
773
+ DAV: 3 -0.382654448162E+03 0.58968E-04 -0.33052E-04 4926 0.295E-02
774
+ 18 F= -.38265445E+03 E0= -.38265447E+03 d E =-.423612E-02
775
+ trial-energy change: -0.004236 1 .order -0.004211 -0.008013 -0.000409
776
+ step: 3.1603(harm= 3.1603) dis= 0.01047 next Energy= -382.654434 (dE=-0.422E-02)
777
+ bond charge predicted
778
+ N E dE d eps ncg rms rms(c)
779
+ DAV: 1 -0.382654463251E+03 0.43880E-04 -0.64723E-04 5350 0.462E-02 0.118E-02
780
+ DAV: 2 -0.382654463244E+03 0.68412E-08 -0.19629E-05 2809 0.854E-03
781
+ 19 F= -.38265446E+03 E0= -.38265448E+03 d E =-.425120E-02
782
+ curvature: -2.88 expect dE=-0.273E-02 dE for cont linesearch -0.437E-06
783
+ trial: gam= 0.34003 g(F)= 0.948E-03 g(S)= 0.000E+00 ort = 0.272E-04 (trialstep = 0.303E+01)
784
+ search vector abs. value= 0.153E-02
785
+ bond charge predicted
786
+ N E dE d eps ncg rms rms(c)
787
+ DAV: 1 -0.382655720087E+03 -0.12568E-02 -0.69244E-02 5042 0.477E-01 0.580E-02
788
+ DAV: 2 -0.382655718489E+03 0.15972E-05 -0.20945E-03 5896 0.852E-02 0.327E-02
789
+ DAV: 3 -0.382655686342E+03 0.32147E-04 -0.14792E-04 3278 0.195E-02
790
+ 20 F= -.38265569E+03 E0= -.38265573E+03 d E =-.122310E-02
791
+ trial-energy change: -0.001223 1 .order -0.001219 -0.002901 0.000463
792
+ step: 2.6140(harm= 2.6140) dis= 0.00347 next Energy= -382.655714 (dE=-0.125E-02)
793
+ reached required accuracy - stopping structural energy minimisation
794
+ writing wavefunctions
795
+ * fix calc kpoints:50, in_plane:0.98, vertical:1.02
796
+ running on 8 total cores
797
+ distrk: each k-point on 8 cores, 1 groups
798
+ distr: one band on 8 cores, 1 groups
799
+ using from now: INCAR
800
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
801
+
802
+ POSCAR found type information on POSCAR Al
803
+ POSCAR found : 1 types and 104 ions
804
+ scaLAPACK will be used
805
+
806
+ -----------------------------------------------------------------------------
807
+ | |
808
+ | W W AA RRRRR N N II N N GGGG !!! |
809
+ | W W A A R R NN N II NN N G G !!! |
810
+ | W W A A R R N N N II N N N G !!! |
811
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
812
+ | WW WW A A R R N NN II N NN G G |
813
+ | W W A A R R N N II N N GGGG !!! |
814
+ | |
815
+ | For optimal performance we recommend to set |
816
+ | NCORE= 4 - approx SQRT( number of cores) |
817
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
818
+ | This setting can greatly improve the performance of VASP for DFT. |
819
+ | The default, NCORE=1 might be grossly inefficient |
820
+ | on modern multi-core architectures or massively parallel machines. |
821
+ | Do your own testing !!!! |
822
+ | Unfortunately you need to use the default for GW and RPA calculations. |
823
+ | (for HF NCORE is supported but not extensively tested yet) |
824
+ | |
825
+ -----------------------------------------------------------------------------
826
+
827
+ LDA part: xc-table for Pade appr. of Perdew
828
+ generate k-points for: 5 5 3
829
+ found WAVECAR, reading the header
830
+ POSCAR, INCAR and KPOINTS ok, starting setup
831
+ FFT: planning ...
832
+ reading WAVECAR
833
+ the WAVECAR file was read successfully
834
+ initial charge from wavefunction
835
+ entering main loop
836
+ N E dE d eps ncg rms rms(c)
837
+ DAV: 1 -0.382602056309E+03 -0.38260E+03 -0.18416E-04 3042 0.333E-02 0.627E-02
838
+ DAV: 2 -0.382601930977E+03 0.12533E-03 -0.45167E-04 4996 0.321E-02 0.322E-02
839
+ DAV: 3 -0.382601908513E+03 0.22465E-04 -0.13295E-04 2773 0.175E-02
840
+ 1 F= -.38260191E+03 E0= -.38260191E+03 d E =0.000000E+00
841
+ writing wavefunctions
842
+ "098_104"
843
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
844
+ * relax calc kpoints:50, in_plane:0.98, vertical:1.04
845
+ running on 8 total cores
846
+ distrk: each k-point on 8 cores, 1 groups
847
+ distr: one band on 8 cores, 1 groups
848
+ using from now: INCAR
849
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
850
+
851
+ POSCAR found : 1 types and 104 ions
852
+ scaLAPACK will be used
853
+
854
+ -----------------------------------------------------------------------------
855
+ | |
856
+ | W W AA RRRRR N N II N N GGGG !!! |
857
+ | W W A A R R NN N II NN N G G !!! |
858
+ | W W A A R R N N N II N N N G !!! |
859
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
860
+ | WW WW A A R R N NN II N NN G G |
861
+ | W W A A R R N N II N N GGGG !!! |
862
+ | |
863
+ | For optimal performance we recommend to set |
864
+ | NCORE= 4 - approx SQRT( number of cores) |
865
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
866
+ | This setting can greatly improve the performance of VASP for DFT. |
867
+ | The default, NCORE=1 might be grossly inefficient |
868
+ | on modern multi-core architectures or massively parallel machines. |
869
+ | Do your own testing !!!! |
870
+ | Unfortunately you need to use the default for GW and RPA calculations. |
871
+ | (for HF NCORE is supported but not extensively tested yet) |
872
+ | |
873
+ -----------------------------------------------------------------------------
874
+
875
+ LDA part: xc-table for Pade appr. of Perdew
876
+ generate k-points for: 5 5 3
877
+ found WAVECAR, reading the header
878
+ WAVECAR: different cutoff or change in lattice found
879
+ POSCAR, INCAR and KPOINTS ok, starting setup
880
+ FFT: planning ...
881
+ reading WAVECAR
882
+ the WAVECAR file was read successfully
883
+ WARNING: dimensions on CHGCAR file are different
884
+ entering main loop
885
+ N E dE d eps ncg rms rms(c)
886
+ DAV: 1 -0.376853094466E+03 -0.37685E+03 -0.20359E+02 5093 0.262E+01 0.102E+01
887
+ DAV: 2 -0.375623633525E+03 0.12295E+01 -0.63566E+00 5832 0.458E+00 0.630E+00
888
+ DAV: 3 -0.374649035080E+03 0.97460E+00 -0.12653E+00 5655 0.165E+00 0.103E+00
889
+ DAV: 4 -0.374610138013E+03 0.38897E-01 -0.79640E-02 5752 0.475E-01 0.367E-01
890
+ DAV: 5 -0.374604050363E+03 0.60877E-02 -0.17253E-02 5911 0.187E-01 0.104E-01
891
+ DAV: 6 -0.374603871287E+03 0.17908E-03 -0.24133E-03 5680 0.760E-02 0.378E-02
892
+ DAV: 7 -0.374603900422E+03 -0.29135E-04 -0.14746E-04 3447 0.218E-02
893
+ 1 F= -.37460390E+03 E0= -.37460376E+03 d E =-.374604E+03
894
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
895
+ trial: gam= 0.00000 g(F)= 0.175E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
896
+ search vector abs. value= 0.175E+02
897
+ bond charge predicted
898
+ N E dE d eps ncg rms rms(c)
899
+ DAV: 1 -0.382211893433E+03 -0.76080E+01 -0.13339E+02 5177 0.200E+01 0.267E+00
900
+ DAV: 2 -0.382279978749E+03 -0.68085E-01 -0.10830E+01 5582 0.561E+00 0.152E+00
901
+ DAV: 3 -0.382166474991E+03 0.11350E+00 -0.60328E-01 5726 0.123E+00 0.690E-01
902
+ DAV: 4 -0.382152260020E+03 0.14215E-01 -0.94947E-02 5768 0.466E-01 0.227E-01
903
+ DAV: 5 -0.382152351392E+03 -0.91372E-04 -0.78693E-03 5608 0.148E-01 0.808E-02
904
+ DAV: 6 -0.382152368444E+03 -0.17051E-04 -0.60548E-04 5807 0.416E-02
905
+ 2 F= -.38215237E+03 E0= -.38215223E+03 d E =-.754847E+01
906
+ trial-energy change: -7.548468 1 .order -8.877256 -17.475993 -0.278519
907
+ step: 1.0310(harm= 1.0162) dis= 0.20554 next Energy= -382.156649 (dE=-0.755E+01)
908
+ bond charge predicted
909
+ N E dE d eps ncg rms rms(c)
910
+ DAV: 1 -0.382156438586E+03 -0.40872E-02 -0.12343E-01 5280 0.586E-01 0.834E-02
911
+ DAV: 2 -0.382156163922E+03 0.27466E-03 -0.72322E-03 5536 0.150E-01 0.368E-02
912
+ DAV: 3 -0.382156087747E+03 0.76175E-04 -0.38095E-04 5199 0.315E-02
913
+ 3 F= -.38215609E+03 E0= -.38215596E+03 d E =-.755219E+01
914
+ curvature: -0.08 expect dE=-0.442E-01 dE for cont linesearch -0.520E-05
915
+ trial: gam= 0.03272 g(F)= 0.539E+00 g(S)= 0.000E+00 ort =-0.333E-01 (trialstep = 0.101E+01)
916
+ search vector abs. value= 0.555E+00
917
+ bond charge predicted
918
+ N E dE d eps ncg rms rms(c)
919
+ DAV: 1 -0.382581806932E+03 -0.42564E+00 -0.34874E+00 5310 0.331E+00 0.421E-01
920
+ DAV: 2 -0.382579151560E+03 0.26554E-02 -0.22541E-01 5543 0.858E-01 0.199E-01
921
+ DAV: 3 -0.382577863968E+03 0.12876E-02 -0.85383E-03 5888 0.153E-01 0.100E-01
922
+ DAV: 4 -0.382577626742E+03 0.23723E-03 -0.13686E-03 5679 0.552E-02 0.321E-02
923
+ DAV: 5 -0.382577633164E+03 -0.64224E-05 -0.12238E-04 3136 0.196E-02
924
+ 4 F= -.38257763E+03 E0= -.38257748E+03 d E =-.421545E+00
925
+ trial-energy change: -0.421545 1 .order -0.422975 -0.540810 -0.305139
926
+ step: 2.4348(harm= 2.3090) dis= 0.05086 next Energy= -382.790157 (dE=-0.634E+00)
927
+ bond charge predicted
928
+ N E dE d eps ncg rms rms(c)
929
+ DAV: 1 -0.382800484537E+03 -0.22286E+00 -0.69799E+00 5269 0.468E+00 0.605E-01
930
+ DAV: 2 -0.382792619675E+03 0.78649E-02 -0.46821E-01 5511 0.123E+00 0.275E-01
931
+ DAV: 3 -0.382790241708E+03 0.23780E-02 -0.17736E-02 5880 0.226E-01 0.147E-01
932
+ DAV: 4 -0.382789726615E+03 0.51509E-03 -0.30104E-03 5671 0.807E-02 0.475E-02
933
+ DAV: 5 -0.382789744431E+03 -0.17816E-04 -0.23639E-04 3888 0.268E-02
934
+ 5 F= -.38278974E+03 E0= -.38278955E+03 d E =-.633657E+00
935
+ curvature: -1.18 expect dE=-0.827E-01 dE for cont linesearch -0.147E-04
936
+ trial: gam= 0.13815 g(F)= 0.700E-01 g(S)= 0.000E+00 ort =-0.263E-02 (trialstep = 0.129E+01)
937
+ search vector abs. value= 0.799E-01
938
+ bond charge predicted
939
+ N E dE d eps ncg rms rms(c)
940
+ DAV: 1 -0.382866745037E+03 -0.77018E-01 -0.75324E-01 5110 0.152E+00 0.193E-01
941
+ DAV: 2 -0.382866104767E+03 0.64027E-03 -0.31298E-02 5720 0.332E-01 0.933E-02
942
+ DAV: 3 -0.382865728160E+03 0.37661E-03 -0.21951E-03 5688 0.710E-02 0.365E-02
943
+ DAV: 4 -0.382865738812E+03 -0.10653E-04 -0.17337E-04 3456 0.235E-02
944
+ 6 F= -.38286574E+03 E0= -.38286556E+03 d E =-.759944E-01
945
+ trial-energy change: -0.075994 1 .order -0.076115 -0.089954 -0.062277
946
+ step: 4.1989(harm= 4.1989) dis= 0.04290 next Energy= -382.935924 (dE=-0.146E+00)
947
+ bond charge predicted
948
+ N E dE d eps ncg rms rms(c)
949
+ DAV: 1 -0.382936795513E+03 -0.71067E-01 -0.37899E+00 5058 0.342E+00 0.410E-01
950
+ DAV: 2 -0.382936291089E+03 0.50442E-03 -0.15508E-01 5736 0.740E-01 0.203E-01
951
+ DAV: 3 -0.382934611765E+03 0.16793E-02 -0.97303E-03 5696 0.153E-01 0.810E-02
952
+ DAV: 4 -0.382934679597E+03 -0.67832E-04 -0.92841E-04 5880 0.516E-02
953
+ 7 F= -.38293468E+03 E0= -.38293464E+03 d E =-.144935E+00
954
+ curvature: -2.41 expect dE=-0.104E+00 dE for cont linesearch -0.458E-04
955
+ trial: gam= 0.61245 g(F)= 0.431E-01 g(S)= 0.000E+00 ort =-0.123E-02 (trialstep = 0.187E+01)
956
+ search vector abs. value= 0.715E-01
957
+ bond charge predicted
958
+ N E dE d eps ncg rms rms(c)
959
+ DAV: 1 -0.383000153301E+03 -0.65542E-01 -0.10095E+00 5037 0.190E+00 0.202E-01
960
+ DAV: 2 -0.383000582702E+03 -0.42940E-03 -0.34423E-02 5712 0.340E-01 0.107E-01
961
+ DAV: 3 -0.383000559569E+03 0.23133E-04 -0.11220E-03 5952 0.543E-02 0.575E-02
962
+ DAV: 4 -0.383000571991E+03 -0.12423E-04 -0.13209E-04 3232 0.195E-02
963
+ 8 F= -.38300057E+03 E0= -.38300048E+03 d E =-.658924E-01
964
+ trial-energy change: -0.065892 1 .order -0.066021 -0.079269 -0.052773
965
+ step: 5.6046(harm= 5.6046) dis= 0.04414 next Energy= -383.053257 (dE=-0.119E+00)
966
+ bond charge predicted
967
+ N E dE d eps ncg rms rms(c)
968
+ DAV: 1 -0.383046160175E+03 -0.45601E-01 -0.40150E+00 5025 0.379E+00 0.378E-01
969
+ DAV: 2 -0.383049560487E+03 -0.34003E-02 -0.13235E-01 5776 0.669E-01 0.201E-01
970
+ DAV: 3 -0.383049521433E+03 0.39054E-04 -0.41046E-03 5960 0.105E-01 0.106E-01
971
+ DAV: 4 -0.383049590768E+03 -0.69335E-04 -0.51931E-04 5808 0.373E-02
972
+ 9 F= -.38304959E+03 E0= -.38304950E+03 d E =-.114911E+00
973
+ curvature: -4.74 expect dE=-0.123E+00 dE for cont linesearch -0.243E-03
974
+ trial: gam= 0.62993 g(F)= 0.259E-01 g(S)= 0.000E+00 ort =-0.192E-02 (trialstep = 0.262E+01)
975
+ search vector abs. value= 0.519E-01
976
+ bond charge predicted
977
+ N E dE d eps ncg rms rms(c)
978
+ DAV: 1 -0.383084995819E+03 -0.35474E-01 -0.18422E+00 5050 0.242E+00 0.288E-01
979
+ DAV: 2 -0.383083949704E+03 0.10461E-02 -0.88816E-02 5644 0.544E-01 0.134E-01
980
+ DAV: 3 -0.383083521538E+03 0.42817E-03 -0.39090E-03 5912 0.995E-02 0.651E-02
981
+ DAV: 4 -0.383083527034E+03 -0.54962E-05 -0.42134E-04 5408 0.332E-02
982
+ 10 F= -.38308353E+03 E0= -.38308323E+03 d E =-.339363E-01
983
+ trial-energy change: -0.033936 1 .order -0.034455 -0.064736 -0.004175
984
+ step: 2.8107(harm= 2.8002) dis= 0.01882 next Energy= -383.083679 (dE=-0.341E-01)
985
+ bond charge predicted
986
+ N E dE d eps ncg rms rms(c)
987
+ DAV: 1 -0.383083675763E+03 -0.15423E-03 -0.96345E-03 5207 0.175E-01 0.232E-02
988
+ DAV: 2 -0.383083681054E+03 -0.52905E-05 -0.42699E-04 5368 0.379E-02
989
+ 11 F= -.38308368E+03 E0= -.38308336E+03 d E =-.340903E-01
990
+ curvature: -2.93 expect dE=-0.301E-01 dE for cont linesearch -0.381E-06
991
+ trial: gam= 0.33215 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.821E-04 (trialstep = 0.266E+01)
992
+ search vector abs. value= 0.160E-01
993
+ bond charge predicted
994
+ N E dE d eps ncg rms rms(c)
995
+ DAV: 1 -0.383104663917E+03 -0.20988E-01 -0.47684E-01 5019 0.128E+00 0.133E-01
996
+ DAV: 2 -0.383105066597E+03 -0.40268E-03 -0.99697E-03 5984 0.188E-01 0.793E-02
997
+ DAV: 3 -0.383105000167E+03 0.66431E-04 -0.45945E-04 5662 0.345E-02
998
+ 12 F= -.38310500E+03 E0= -.38310463E+03 d E =-.213191E-01
999
+ trial-energy change: -0.021319 1 .order -0.021249 -0.027259 -0.015240
1000
+ step: 6.0279(harm= 6.0279) dis= 0.03192 next Energy= -383.114593 (dE=-0.309E-01)
1001
+ bond charge predicted
1002
+ N E dE d eps ncg rms rms(c)
1003
+ DAV: 1 -0.383114663695E+03 -0.95971E-02 -0.76367E-01 5019 0.161E+00 0.168E-01
1004
+ DAV: 2 -0.383115384667E+03 -0.72097E-03 -0.15860E-02 6032 0.236E-01 0.101E-01
1005
+ DAV: 3 -0.383115295492E+03 0.89174E-04 -0.69012E-04 5736 0.426E-02
1006
+ 13 F= -.38311530E+03 E0= -.38311488E+03 d E =-.316144E-01
1007
+ curvature: -4.69 expect dE=-0.338E-01 dE for cont linesearch -0.495E-04
1008
+ trial: gam= 0.69755 g(F)= 0.721E-02 g(S)= 0.000E+00 ort = 0.410E-03 (trialstep = 0.333E+01)
1009
+ search vector abs. value= 0.155E-01
1010
+ bond charge predicted
1011
+ N E dE d eps ncg rms rms(c)
1012
+ DAV: 1 -0.383131052368E+03 -0.15668E-01 -0.73869E-01 5020 0.159E+00 0.185E-01
1013
+ DAV: 2 -0.383130997820E+03 0.54548E-04 -0.20845E-02 5888 0.267E-01 0.102E-01
1014
+ DAV: 3 -0.383130851488E+03 0.14633E-03 -0.12141E-03 5760 0.550E-02 0.452E-02
1015
+ DAV: 4 -0.383130861404E+03 -0.99160E-05 -0.95438E-05 3072 0.177E-02
1016
+ 14 F= -.38313086E+03 E0= -.38313066E+03 d E =-.155659E-01
1017
+ trial-energy change: -0.015566 1 .order -0.015574 -0.024959 -0.006189
1018
+ step: 4.4304(harm= 4.4304) dis= 0.03116 next Energy= -383.131890 (dE=-0.166E-01)
1019
+ bond charge predicted
1020
+ N E dE d eps ncg rms rms(c)
1021
+ DAV: 1 -0.383131905852E+03 -0.10544E-02 -0.80731E-02 5059 0.526E-01 0.572E-02
1022
+ DAV: 2 -0.383131935434E+03 -0.29582E-04 -0.22106E-03 5944 0.873E-02 0.319E-02
1023
+ DAV: 3 -0.383131920384E+03 0.15050E-04 -0.10484E-04 3167 0.172E-02
1024
+ 15 F= -.38313192E+03 E0= -.38313174E+03 d E =-.166249E-01
1025
+ curvature: -4.60 expect dE=-0.150E-01 dE for cont linesearch -0.749E-06
1026
+ trial: gam= 0.49605 g(F)= 0.326E-02 g(S)= 0.000E+00 ort = 0.503E-04 (trialstep = 0.355E+01)
1027
+ search vector abs. value= 0.713E-02
1028
+ bond charge predicted
1029
+ N E dE d eps ncg rms rms(c)
1030
+ DAV: 1 -0.383137166202E+03 -0.52308E-02 -0.42415E-01 5038 0.118E+00 0.139E-01
1031
+ DAV: 2 -0.383137250388E+03 -0.84186E-04 -0.16166E-02 5752 0.231E-01 0.742E-02
1032
+ DAV: 3 -0.383137162445E+03 0.87943E-04 -0.67474E-04 5808 0.418E-02
1033
+ 16 F= -.38313716E+03 E0= -.38313694E+03 d E =-.524206E-02
1034
+ trial-energy change: -0.005242 1 .order -0.005379 -0.011661 0.000902
1035
+ step: 3.2965(harm= 3.2965) dis= 0.01189 next Energy= -383.137332 (dE=-0.541E-02)
1036
+ bond charge predicted
1037
+ N E dE d eps ncg rms rms(c)
1038
+ DAV: 1 -0.383137190890E+03 0.59497E-04 -0.23535E-03 5174 0.877E-02 0.843E-03
1039
+ DAV: 2 -0.383137190264E+03 0.62687E-06 -0.83906E-05 2866 0.174E-02
1040
+ 17 F= -.38313719E+03 E0= -.38313697E+03 d E =-.526988E-02
1041
+ curvature: -3.58 expect dE=-0.403E-02 dE for cont linesearch -0.379E-07
1042
+ trial: gam= 0.30175 g(F)= 0.113E-02 g(S)= 0.000E+00 ort =-0.868E-05 (trialstep = 0.350E+01)
1043
+ search vector abs. value= 0.177E-02
1044
+ bond charge predicted
1045
+ N E dE d eps ncg rms rms(c)
1046
+ DAV: 1 -0.383139173198E+03 -0.19823E-02 -0.95863E-02 5072 0.572E-01 0.641E-02
1047
+ DAV: 2 -0.383139209468E+03 -0.36270E-04 -0.21201E-03 5944 0.866E-02 0.380E-02
1048
+ DAV: 3 -0.383139176741E+03 0.32726E-04 -0.17551E-04 3400 0.210E-02
1049
+ 18 F= -.38313918E+03 E0= -.38313892E+03 d E =-.198648E-02
1050
+ trial-energy change: -0.001986 1 .order -0.001994 -0.003934 -0.000054
1051
+ step: 3.5489(harm= 3.5489) dis= 0.00508 next Energy= -383.139184 (dE=-0.199E-02)
1052
+ reached required accuracy - stopping structural energy minimisation
1053
+ writing wavefunctions
1054
+ * fix calc kpoints:50, in_plane:0.98, vertical:1.04
1055
+ running on 8 total cores
1056
+ distrk: each k-point on 8 cores, 1 groups
1057
+ distr: one band on 8 cores, 1 groups
1058
+ using from now: INCAR
1059
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
1060
+
1061
+ POSCAR found type information on POSCAR Al
1062
+ POSCAR found : 1 types and 104 ions
1063
+ scaLAPACK will be used
1064
+
1065
+ -----------------------------------------------------------------------------
1066
+ | |
1067
+ | W W AA RRRRR N N II N N GGGG !!! |
1068
+ | W W A A R R NN N II NN N G G !!! |
1069
+ | W W A A R R N N N II N N N G !!! |
1070
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
1071
+ | WW WW A A R R N NN II N NN G G |
1072
+ | W W A A R R N N II N N GGGG !!! |
1073
+ | |
1074
+ | For optimal performance we recommend to set |
1075
+ | NCORE= 4 - approx SQRT( number of cores) |
1076
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
1077
+ | This setting can greatly improve the performance of VASP for DFT. |
1078
+ | The default, NCORE=1 might be grossly inefficient |
1079
+ | on modern multi-core architectures or massively parallel machines. |
1080
+ | Do your own testing !!!! |
1081
+ | Unfortunately you need to use the default for GW and RPA calculations. |
1082
+ | (for HF NCORE is supported but not extensively tested yet) |
1083
+ | |
1084
+ -----------------------------------------------------------------------------
1085
+
1086
+ LDA part: xc-table for Pade appr. of Perdew
1087
+ generate k-points for: 5 5 3
1088
+ found WAVECAR, reading the header
1089
+ POSCAR, INCAR and KPOINTS ok, starting setup
1090
+ FFT: planning ...
1091
+ reading WAVECAR
1092
+ the WAVECAR file was read successfully
1093
+ initial charge from wavefunction
1094
+ entering main loop
1095
+ N E dE d eps ncg rms rms(c)
1096
+ DAV: 1 -0.383118558777E+03 -0.38312E+03 -0.18671E-04 3163 0.345E-02 0.389E-02
1097
+ DAV: 2 -0.383118718617E+03 -0.15984E-03 -0.17561E-04 3194 0.186E-02 0.189E-02
1098
+ DAV: 3 -0.383118781461E+03 -0.62844E-04 -0.56661E-05 2772 0.112E-02
1099
+ 1 F= -.38311878E+03 E0= -.38311878E+03 d E =0.000000E+00
1100
+ writing wavefunctions
1101
+ "100_098"
1102
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
1103
+ * relax calc kpoints:50, in_plane:1.00, vertical:0.98
1104
+ running on 8 total cores
1105
+ distrk: each k-point on 8 cores, 1 groups
1106
+ distr: one band on 8 cores, 1 groups
1107
+ using from now: INCAR
1108
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
1109
+
1110
+ POSCAR found : 1 types and 104 ions
1111
+ scaLAPACK will be used
1112
+
1113
+ -----------------------------------------------------------------------------
1114
+ | |
1115
+ | W W AA RRRRR N N II N N GGGG !!! |
1116
+ | W W A A R R NN N II NN N G G !!! |
1117
+ | W W A A R R N N N II N N N G !!! |
1118
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
1119
+ | WW WW A A R R N NN II N NN G G |
1120
+ | W W A A R R N N II N N GGGG !!! |
1121
+ | |
1122
+ | For optimal performance we recommend to set |
1123
+ | NCORE= 4 - approx SQRT( number of cores) |
1124
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
1125
+ | This setting can greatly improve the performance of VASP for DFT. |
1126
+ | The default, NCORE=1 might be grossly inefficient |
1127
+ | on modern multi-core architectures or massively parallel machines. |
1128
+ | Do your own testing !!!! |
1129
+ | Unfortunately you need to use the default for GW and RPA calculations. |
1130
+ | (for HF NCORE is supported but not extensively tested yet) |
1131
+ | |
1132
+ -----------------------------------------------------------------------------
1133
+
1134
+ LDA part: xc-table for Pade appr. of Perdew
1135
+ generate k-points for: 5 5 3
1136
+ found WAVECAR, reading the header
1137
+ WAVECAR: different cutoff or change in lattice found
1138
+ POSCAR, INCAR and KPOINTS ok, starting setup
1139
+ FFT: planning ...
1140
+ reading WAVECAR
1141
+ the WAVECAR file was read successfully
1142
+ WARNING: dimensions on CHGCAR file are different
1143
+ entering main loop
1144
+ N E dE d eps ncg rms rms(c)
1145
+ DAV: 1 -0.370504289436E+03 -0.37050E+03 -0.24657E+02 5539 0.279E+01 0.108E+01
1146
+ DAV: 2 -0.369211777622E+03 0.12925E+01 -0.98030E+00 5813 0.551E+00 0.667E+00
1147
+ DAV: 3 -0.368166140340E+03 0.10456E+01 -0.18629E+00 5684 0.195E+00 0.129E+00
1148
+ DAV: 4 -0.368114462996E+03 0.51677E-01 -0.10791E-01 5797 0.553E-01 0.471E-01
1149
+ DAV: 5 -0.368103942797E+03 0.10520E-01 -0.26210E-02 5808 0.234E-01 0.105E-01
1150
+ DAV: 6 -0.368103801941E+03 0.14086E-03 -0.30561E-03 5759 0.863E-02 0.338E-02
1151
+ DAV: 7 -0.368103825160E+03 -0.23219E-04 -0.14246E-04 3304 0.212E-02
1152
+ 1 F= -.36810383E+03 E0= -.36810344E+03 d E =-.368104E+03
1153
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
1154
+ trial: gam= 0.00000 g(F)= 0.380E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
1155
+ search vector abs. value= 0.380E+02
1156
+ bond charge predicted
1157
+ N E dE d eps ncg rms rms(c)
1158
+ DAV: 1 -0.379225174038E+03 -0.11121E+02 -0.28408E+02 5201 0.296E+01 0.415E+00
1159
+ DAV: 2 -0.379416928937E+03 -0.19175E+00 -0.25982E+01 5502 0.872E+00 0.228E+00
1160
+ DAV: 3 -0.379207780708E+03 0.20915E+00 -0.15007E+00 5799 0.198E+00 0.110E+00
1161
+ DAV: 4 -0.379168032891E+03 0.39748E-01 -0.24202E-01 5720 0.748E-01 0.337E-01
1162
+ DAV: 5 -0.379169060910E+03 -0.10280E-02 -0.19942E-02 5695 0.242E-01 0.151E-01
1163
+ DAV: 6 -0.379169203231E+03 -0.14232E-03 -0.11154E-03 5912 0.575E-02 0.276E-02
1164
+ DAV: 7 -0.379169199033E+03 0.41988E-05 -0.10352E-04 3144 0.180E-02
1165
+ 2 F= -.37916920E+03 E0= -.37916914E+03 d E =-.110654E+02
1166
+ trial-energy change: -11.065374 1 .order -16.006055 -38.017102 6.004992
1167
+ step: 0.7313(harm= 0.8636) dis= 0.21556 next Energy= -380.071998 (dE=-0.120E+02)
1168
+ bond charge predicted
1169
+ N E dE d eps ncg rms rms(c)
1170
+ DAV: 1 -0.379995578392E+03 -0.82638E+00 -0.20405E+01 5110 0.754E+00 0.117E+00
1171
+ DAV: 2 -0.379932315495E+03 0.63263E-01 -0.12462E+00 5453 0.197E+00 0.529E-01
1172
+ DAV: 3 -0.379919085734E+03 0.13230E-01 -0.70701E-02 5800 0.434E-01 0.233E-01
1173
+ DAV: 4 -0.379917716449E+03 0.13693E-02 -0.12192E-02 5632 0.160E-01 0.759E-02
1174
+ DAV: 5 -0.379917760846E+03 -0.44396E-04 -0.10542E-03 5599 0.546E-02 0.278E-02
1175
+ DAV: 6 -0.379917764434E+03 -0.35882E-05 -0.68710E-05 3128 0.153E-02
1176
+ 3 F= -.37991776E+03 E0= -.37991770E+03 d E =-.118139E+02
1177
+ curvature: -0.03 expect dE=-0.303E-01 dE for cont linesearch -0.442E-03
1178
+ ZBRENT: interpolating
1179
+ opt : 0.7633 next Energy= -379.930798 (dE=-0.118E+02)
1180
+ bond charge predicted
1181
+ N E dE d eps ncg rms rms(c)
1182
+ DAV: 1 -0.379929521227E+03 -0.11760E-01 -0.29568E-01 5187 0.922E-01 0.133E-01
1183
+ DAV: 2 -0.379928953954E+03 0.56727E-03 -0.18304E-02 5496 0.238E-01 0.652E-02
1184
+ DAV: 3 -0.379928743191E+03 0.21076E-03 -0.89440E-04 5806 0.491E-02 0.286E-02
1185
+ DAV: 4 -0.379928719479E+03 0.23713E-04 -0.16002E-04 3080 0.193E-02
1186
+ 4 F= -.37992872E+03 E0= -.37992863E+03 d E =-.118249E+02
1187
+ curvature: -0.75 expect dE=-0.922E+00 dE for cont linesearch -0.305E-03
1188
+ trial: gam= 0.03563 g(F)= 0.123E+01 g(S)= 0.000E+00 ort =-0.124E+00 (trialstep = 0.953E+00)
1189
+ search vector abs. value= 0.127E+01
1190
+ bond charge predicted
1191
+ N E dE d eps ncg rms rms(c)
1192
+ DAV: 1 -0.380803633312E+03 -0.87489E+00 -0.74377E+00 5243 0.484E+00 0.675E-01
1193
+ DAV: 2 -0.380787714897E+03 0.15918E-01 -0.54082E-01 5423 0.130E+00 0.302E-01
1194
+ DAV: 3 -0.380784879398E+03 0.28355E-02 -0.20396E-02 5879 0.246E-01 0.160E-01
1195
+ DAV: 4 -0.380784160915E+03 0.71848E-03 -0.37197E-03 5662 0.897E-02 0.479E-02
1196
+ DAV: 5 -0.380784172887E+03 -0.11972E-04 -0.35946E-04 4880 0.321E-02
1197
+ 5 F= -.38078417E+03 E0= -.38078406E+03 d E =-.855453E+00
1198
+ trial-energy change: -0.855453 1 .order -0.861619 -1.167605 -0.555634
1199
+ step: 1.9390(harm= 1.8176) dis= 0.06352 next Energy= -381.064961 (dE=-0.114E+01)
1200
+ bond charge predicted
1201
+ N E dE d eps ncg rms rms(c)
1202
+ DAV: 1 -0.381098163667E+03 -0.31400E+00 -0.79593E+00 5260 0.498E+00 0.731E-01
1203
+ DAV: 2 -0.381072247367E+03 0.25916E-01 -0.60922E-01 5455 0.137E+00 0.302E-01
1204
+ DAV: 3 -0.381069647240E+03 0.26001E-02 -0.23768E-02 5830 0.273E-01 0.168E-01
1205
+ DAV: 4 -0.381068920490E+03 0.72675E-03 -0.43420E-03 5694 0.958E-02 0.512E-02
1206
+ DAV: 5 -0.381068936756E+03 -0.16266E-04 -0.42082E-04 5248 0.343E-02
1207
+ 6 F= -.38106894E+03 E0= -.38106884E+03 d E =-.114022E+01
1208
+ curvature: -0.92 expect dE=-0.152E+00 dE for cont linesearch -0.723E-04
1209
+ trial: gam= 0.12678 g(F)= 0.165E+00 g(S)= 0.000E+00 ort = 0.997E-02 (trialstep = 0.115E+01)
1210
+ search vector abs. value= 0.188E+00
1211
+ bond charge predicted
1212
+ N E dE d eps ncg rms rms(c)
1213
+ DAV: 1 -0.381227592708E+03 -0.15867E+00 -0.14522E+00 5100 0.212E+00 0.281E-01
1214
+ DAV: 2 -0.381225770858E+03 0.18219E-02 -0.59582E-02 5662 0.455E-01 0.135E-01
1215
+ DAV: 3 -0.381224941764E+03 0.82909E-03 -0.41902E-03 5623 0.102E-01 0.559E-02
1216
+ DAV: 4 -0.381224944663E+03 -0.28988E-05 -0.51593E-04 5512 0.360E-02
1217
+ 7 F= -.38122494E+03 E0= -.38122473E+03 d E =-.156008E+00
1218
+ trial-energy change: -0.156008 1 .order -0.156710 -0.190902 -0.122517
1219
+ step: 3.7231(harm= 3.2101) dis= 0.03998 next Energy= -381.354158 (dE=-0.285E+00)
1220
+ bond charge predicted
1221
+ N E dE d eps ncg rms rms(c)
1222
+ DAV: 1 -0.381349026065E+03 -0.12408E+00 -0.72624E+00 5081 0.474E+00 0.619E-01
1223
+ DAV: 2 -0.381341095055E+03 0.79310E-02 -0.28959E-01 5670 0.102E+00 0.311E-01
1224
+ DAV: 3 -0.381336364524E+03 0.47305E-02 -0.23428E-02 5606 0.234E-01 0.118E-01
1225
+ DAV: 4 -0.381336474968E+03 -0.11044E-03 -0.24194E-03 5896 0.802E-02 0.560E-02
1226
+ DAV: 5 -0.381336486178E+03 -0.11210E-04 -0.15338E-04 3294 0.206E-02
1227
+ 8 F= -.38133649E+03 E0= -.38133637E+03 d E =-.267549E+00
1228
+ curvature: -1.70 expect dE=-0.227E+00 dE for cont linesearch -0.387E-02
1229
+ trial: gam= 0.94346 g(F)= 0.134E+00 g(S)= 0.000E+00 ort =-0.207E-01 (trialstep = 0.119E+01)
1230
+ search vector abs. value= 0.262E+00
1231
+ bond charge predicted
1232
+ N E dE d eps ncg rms rms(c)
1233
+ DAV: 1 -0.381452834456E+03 -0.11636E+00 -0.13768E+00 5018 0.226E+00 0.221E-01
1234
+ DAV: 2 -0.381453475179E+03 -0.64072E-03 -0.23910E-02 5918 0.289E-01 0.128E-01
1235
+ DAV: 3 -0.381453505543E+03 -0.30365E-04 -0.90170E-04 5856 0.501E-02
1236
+ 9 F= -.38145351E+03 E0= -.38145337E+03 d E =-.117019E+00
1237
+ ZBRENT: can't locate minimum, use default step
1238
+ trial-energy change: -0.117019 1 .order -0.117519 -0.136233 -0.098805
1239
+ step: 4.7754(harm= 4.3454) dis= 0.07022 next Energy= -381.642410 (dE=-0.306E+00)
1240
+ bond charge predicted
1241
+ N E dE d eps ncg rms rms(c)
1242
+ DAV: 1 -0.381579482764E+03 -0.12601E+00 -0.12395E+01 5016 0.678E+00 0.656E-01
1243
+ DAV: 2 -0.381586660463E+03 -0.71777E-02 -0.21357E-01 5935 0.864E-01 0.386E-01
1244
+ DAV: 3 -0.381587095558E+03 -0.43510E-03 -0.78550E-03 5848 0.148E-01 0.176E-01
1245
+ DAV: 4 -0.381587363688E+03 -0.26813E-03 -0.93460E-04 5856 0.521E-02 0.306E-02
1246
+ DAV: 5 -0.381587359175E+03 0.45129E-05 -0.66895E-05 3136 0.149E-02
1247
+ 10 F= -.38158736E+03 E0= -.38158742E+03 d E =-.250873E+00
1248
+ curvature: -4.89 expect dE=-0.450E+00 dE for cont linesearch -0.136E-02
1249
+ trial: gam= 0.46608 g(F)= 0.920E-01 g(S)= 0.000E+00 ort =-0.853E-02 (trialstep = 0.191E+01)
1250
+ search vector abs. value= 0.141E+00
1251
+ bond charge predicted
1252
+ N E dE d eps ncg rms rms(c)
1253
+ DAV: 1 -0.381685353229E+03 -0.97990E-01 -0.29932E+00 5257 0.306E+00 0.397E-01
1254
+ DAV: 2 -0.381679949975E+03 0.54033E-02 -0.18404E-01 5544 0.773E-01 0.165E-01
1255
+ DAV: 3 -0.381679163895E+03 0.78608E-03 -0.74061E-03 5855 0.144E-01 0.842E-02
1256
+ DAV: 4 -0.381679086601E+03 0.77294E-04 -0.92979E-04 5672 0.470E-02
1257
+ 11 F= -.38167909E+03 E0= -.38167931E+03 d E =-.917274E-01
1258
+ trial-energy change: -0.091727 1 .order -0.091480 -0.168176 -0.014783
1259
+ step: 2.0942(harm= 2.0942) dis= 0.02899 next Energy= -381.679551 (dE=-0.922E-01)
1260
+ bond charge predicted
1261
+ N E dE d eps ncg rms rms(c)
1262
+ DAV: 1 -0.381679851244E+03 -0.68735E-03 -0.27727E-02 5381 0.295E-01 0.425E-02
1263
+ DAV: 2 -0.381679823862E+03 0.27383E-04 -0.16193E-03 5583 0.726E-02 0.206E-02
1264
+ DAV: 3 -0.381679818429E+03 0.54326E-05 -0.56855E-05 3016 0.132E-02
1265
+ 12 F= -.38167982E+03 E0= -.38168001E+03 d E =-.924593E-01
1266
+ curvature: -1.68 expect dE=-0.277E-01 dE for cont linesearch -0.322E-06
1267
+ trial: gam= 0.13326 g(F)= 0.165E-01 g(S)= 0.000E+00 ort = 0.164E-03 (trialstep = 0.195E+01)
1268
+ search vector abs. value= 0.191E-01
1269
+ bond charge predicted
1270
+ N E dE d eps ncg rms rms(c)
1271
+ DAV: 1 -0.381705623451E+03 -0.25800E-01 -0.35046E-01 5166 0.108E+00 0.133E-01
1272
+ DAV: 2 -0.381705253656E+03 0.36980E-03 -0.17244E-02 5584 0.236E-01 0.628E-02
1273
+ DAV: 3 -0.381705206934E+03 0.46722E-04 -0.54639E-04 5888 0.422E-02
1274
+ 13 F= -.38170521E+03 E0= -.38170524E+03 d E =-.253885E-01
1275
+ trial-energy change: -0.025389 1 .order -0.025476 -0.032240 -0.018711
1276
+ step: 4.6397(harm= 4.6397) dis= 0.01878 next Energy= -381.718233 (dE=-0.384E-01)
1277
+ bond charge predicted
1278
+ N E dE d eps ncg rms rms(c)
1279
+ DAV: 1 -0.381718833443E+03 -0.13580E-01 -0.66449E-01 5133 0.150E+00 0.189E-01
1280
+ DAV: 2 -0.381718062659E+03 0.77078E-03 -0.33763E-02 5568 0.329E-01 0.891E-02
1281
+ DAV: 3 -0.381717983326E+03 0.79333E-04 -0.10869E-03 5920 0.603E-02 0.540E-02
1282
+ DAV: 4 -0.381717964305E+03 0.19021E-04 -0.23910E-04 3544 0.237E-02
1283
+ 14 F= -.38171796E+03 E0= -.38171783E+03 d E =-.381459E-01
1284
+ curvature: -2.67 expect dE=-0.293E-01 dE for cont linesearch -0.641E-06
1285
+ trial: gam= 0.69281 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.677E-04 (trialstep = 0.237E+01)
1286
+ search vector abs. value= 0.200E-01
1287
+ bond charge predicted
1288
+ N E dE d eps ncg rms rms(c)
1289
+ DAV: 1 -0.381736543107E+03 -0.18560E-01 -0.48860E-01 5033 0.129E+00 0.143E-01
1290
+ DAV: 2 -0.381736750962E+03 -0.20785E-03 -0.10947E-02 5912 0.194E-01 0.841E-02
1291
+ DAV: 3 -0.381736642115E+03 0.10885E-03 -0.85208E-04 5584 0.448E-02 0.275E-02
1292
+ DAV: 4 -0.381736642847E+03 -0.73269E-06 -0.78910E-05 3004 0.162E-02
1293
+ 15 F= -.38173664E+03 E0= -.38173647E+03 d E =-.186785E-01
1294
+ trial-energy change: -0.018679 1 .order -0.018690 -0.025867 -0.011513
1295
+ step: 4.2644(harm= 4.2644) dis= 0.03335 next Energy= -381.741272 (dE=-0.233E-01)
1296
+ bond charge predicted
1297
+ N E dE d eps ncg rms rms(c)
1298
+ DAV: 1 -0.381740969604E+03 -0.43275E-02 -0.31464E-01 5033 0.104E+00 0.113E-01
1299
+ DAV: 2 -0.381741114435E+03 -0.14483E-03 -0.70958E-03 5920 0.156E-01 0.663E-02
1300
+ DAV: 3 -0.381741046168E+03 0.68267E-04 -0.53921E-04 5448 0.358E-02
1301
+ 16 F= -.38174105E+03 E0= -.38174086E+03 d E =-.230819E-01
1302
+ curvature: -3.91 expect dE=-0.164E-01 dE for cont linesearch -0.119E-04
1303
+ trial: gam= 0.38018 g(F)= 0.420E-02 g(S)= 0.000E+00 ort =-0.247E-03 (trialstep = 0.275E+01)
1304
+ search vector abs. value= 0.691E-02
1305
+ bond charge predicted
1306
+ N E dE d eps ncg rms rms(c)
1307
+ DAV: 1 -0.381746696161E+03 -0.55817E-02 -0.28091E-01 5032 0.947E-01 0.120E-01
1308
+ DAV: 2 -0.381746626688E+03 0.69473E-04 -0.11416E-02 5704 0.199E-01 0.631E-02
1309
+ DAV: 3 -0.381746521250E+03 0.10544E-03 -0.57368E-04 5664 0.387E-02 0.305E-02
1310
+ DAV: 4 -0.381746517538E+03 0.37119E-05 -0.76457E-05 2941 0.141E-02
1311
+ 17 F= -.38174652E+03 E0= -.38174644E+03 d E =-.547137E-02
1312
+ trial-energy change: -0.005471 1 .order -0.005403 -0.011281 0.000476
1313
+ step: 2.6348(harm= 2.6348) dis= 0.01027 next Energy= -381.746458 (dE=-0.541E-02)
1314
+ bond charge predicted
1315
+ N E dE d eps ncg rms rms(c)
1316
+ DAV: 1 -0.381746524113E+03 -0.28627E-05 -0.44562E-04 4765 0.379E-02 0.462E-03
1317
+ DAV: 2 -0.381746523166E+03 0.94668E-06 -0.20576E-05 2802 0.882E-03
1318
+ 18 F= -.38174652E+03 E0= -.38174645E+03 d E =-.547700E-02
1319
+ curvature: -2.22 expect dE=-0.228E-02 dE for cont linesearch -0.677E-06
1320
+ trial: gam= 0.23198 g(F)= 0.103E-02 g(S)= 0.000E+00 ort = 0.460E-04 (trialstep = 0.272E+01)
1321
+ search vector abs. value= 0.142E-02
1322
+ reached required accuracy - stopping structural energy minimisation
1323
+ writing wavefunctions
1324
+ * fix calc kpoints:50, in_plane:1.00, vertical:0.98
1325
+ running on 8 total cores
1326
+ distrk: each k-point on 8 cores, 1 groups
1327
+ distr: one band on 8 cores, 1 groups
1328
+ using from now: INCAR
1329
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
1330
+
1331
+ POSCAR found type information on POSCAR Al
1332
+ POSCAR found : 1 types and 104 ions
1333
+ scaLAPACK will be used
1334
+
1335
+ -----------------------------------------------------------------------------
1336
+ | |
1337
+ | W W AA RRRRR N N II N N GGGG !!! |
1338
+ | W W A A R R NN N II NN N G G !!! |
1339
+ | W W A A R R N N N II N N N G !!! |
1340
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
1341
+ | WW WW A A R R N NN II N NN G G |
1342
+ | W W A A R R N N II N N GGGG !!! |
1343
+ | |
1344
+ | For optimal performance we recommend to set |
1345
+ | NCORE= 4 - approx SQRT( number of cores) |
1346
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
1347
+ | This setting can greatly improve the performance of VASP for DFT. |
1348
+ | The default, NCORE=1 might be grossly inefficient |
1349
+ | on modern multi-core architectures or massively parallel machines. |
1350
+ | Do your own testing !!!! |
1351
+ | Unfortunately you need to use the default for GW and RPA calculations. |
1352
+ | (for HF NCORE is supported but not extensively tested yet) |
1353
+ | |
1354
+ -----------------------------------------------------------------------------
1355
+
1356
+ LDA part: xc-table for Pade appr. of Perdew
1357
+ generate k-points for: 5 5 3
1358
+ found WAVECAR, reading the header
1359
+ POSCAR, INCAR and KPOINTS ok, starting setup
1360
+ FFT: planning ...
1361
+ reading WAVECAR
1362
+ the WAVECAR file was read successfully
1363
+ initial charge from wavefunction
1364
+ entering main loop
1365
+ N E dE d eps ncg rms rms(c)
1366
+ DAV: 1 -0.381729068571E+03 -0.38173E+03 -0.14935E-04 2984 0.331E-02 0.482E-02
1367
+ DAV: 2 -0.381728999334E+03 0.69237E-04 -0.14262E-04 3191 0.189E-02
1368
+ 1 F= -.38172900E+03 E0= -.38172900E+03 d E =0.000000E+00
1369
+ writing wavefunctions
1370
+ "100_100"
1371
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
1372
+ * relax calc kpoints:50, in_plane:1.00, vertical:1.00
1373
+ running on 8 total cores
1374
+ distrk: each k-point on 8 cores, 1 groups
1375
+ distr: one band on 8 cores, 1 groups
1376
+ using from now: INCAR
1377
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
1378
+
1379
+ POSCAR found : 1 types and 104 ions
1380
+ scaLAPACK will be used
1381
+
1382
+ -----------------------------------------------------------------------------
1383
+ | |
1384
+ | W W AA RRRRR N N II N N GGGG !!! |
1385
+ | W W A A R R NN N II NN N G G !!! |
1386
+ | W W A A R R N N N II N N N G !!! |
1387
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
1388
+ | WW WW A A R R N NN II N NN G G |
1389
+ | W W A A R R N N II N N GGGG !!! |
1390
+ | |
1391
+ | For optimal performance we recommend to set |
1392
+ | NCORE= 4 - approx SQRT( number of cores) |
1393
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
1394
+ | This setting can greatly improve the performance of VASP for DFT. |
1395
+ | The default, NCORE=1 might be grossly inefficient |
1396
+ | on modern multi-core architectures or massively parallel machines. |
1397
+ | Do your own testing !!!! |
1398
+ | Unfortunately you need to use the default for GW and RPA calculations. |
1399
+ | (for HF NCORE is supported but not extensively tested yet) |
1400
+ | |
1401
+ -----------------------------------------------------------------------------
1402
+
1403
+ LDA part: xc-table for Pade appr. of Perdew
1404
+ generate k-points for: 5 5 3
1405
+ found WAVECAR, reading the header
1406
+ WAVECAR: different cutoff or change in lattice found
1407
+ POSCAR, INCAR and KPOINTS ok, starting setup
1408
+ FFT: planning ...
1409
+ reading WAVECAR
1410
+ the WAVECAR file was read successfully
1411
+ WARNING: dimensions on CHGCAR file are different
1412
+ entering main loop
1413
+ N E dE d eps ncg rms rms(c)
1414
+ DAV: 1 -0.373795809331E+03 -0.37380E+03 -0.25349E+02 5066 0.291E+01 0.106E+01
1415
+ DAV: 2 -0.372417753907E+03 0.13781E+01 -0.79599E+00 5800 0.514E+00 0.654E+00
1416
+ DAV: 3 -0.371400417496E+03 0.10173E+01 -0.16671E+00 5680 0.187E+00 0.135E+00
1417
+ DAV: 4 -0.371345474105E+03 0.54943E-01 -0.10731E-01 5768 0.550E-01 0.447E-01
1418
+ DAV: 5 -0.371334933181E+03 0.10541E-01 -0.25976E-02 5830 0.244E-01 0.115E-01
1419
+ DAV: 6 -0.371334729071E+03 0.20411E-03 -0.44659E-03 5640 0.102E-01 0.423E-02
1420
+ DAV: 7 -0.371334741948E+03 -0.12877E-04 -0.23310E-04 3936 0.273E-02
1421
+ 1 F= -.37133474E+03 E0= -.37133443E+03 d E =-.371335E+03
1422
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
1423
+ trial: gam= 0.00000 g(F)= 0.294E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
1424
+ search vector abs. value= 0.294E+02
1425
+ bond charge predicted
1426
+ N E dE d eps ncg rms rms(c)
1427
+ DAV: 1 -0.381423886549E+03 -0.10089E+02 -0.22117E+02 5185 0.259E+01 0.355E+00
1428
+ DAV: 2 -0.381567660748E+03 -0.14377E+00 -0.19375E+01 5534 0.751E+00 0.200E+00
1429
+ DAV: 3 -0.381395218369E+03 0.17244E+00 -0.11007E+00 5824 0.168E+00 0.942E-01
1430
+ DAV: 4 -0.381367265758E+03 0.27953E-01 -0.17290E-01 5632 0.627E-01 0.299E-01
1431
+ DAV: 5 -0.381367905728E+03 -0.63997E-03 -0.13543E-02 5720 0.199E-01 0.124E-01
1432
+ DAV: 6 -0.381367974143E+03 -0.68414E-04 -0.10272E-03 5816 0.528E-02 0.267E-02
1433
+ DAV: 7 -0.381367971800E+03 0.23431E-05 -0.98073E-05 3144 0.181E-02
1434
+ 2 F= -.38136797E+03 E0= -.38136814E+03 d E =-.100332E+02
1435
+ trial-energy change: -10.033230 1 .order -13.293512 -29.398698 2.811674
1436
+ step: 0.8250(harm= 0.9127) dis= 0.21427 next Energy= -381.631386 (dE=-0.103E+02)
1437
+ bond charge predicted
1438
+ N E dE d eps ncg rms rms(c)
1439
+ DAV: 1 -0.381609683983E+03 -0.24171E+00 -0.67527E+00 5139 0.431E+00 0.647E-01
1440
+ DAV: 2 -0.381591923671E+03 0.17760E-01 -0.39686E-01 5411 0.111E+00 0.300E-01
1441
+ DAV: 3 -0.381587345335E+03 0.45783E-02 -0.22026E-02 5856 0.239E-01 0.127E-01
1442
+ DAV: 4 -0.381586985085E+03 0.36025E-03 -0.36414E-03 5680 0.880E-02 0.421E-02
1443
+ DAV: 5 -0.381587000651E+03 -0.15566E-04 -0.30657E-04 4256 0.294E-02
1444
+ 3 F= -.38158700E+03 E0= -.38158689E+03 d E =-.102523E+02
1445
+ curvature: 0.00 expect dE= 0.363E-02 dE for cont linesearch 0.251E-04
1446
+ ZBRENT: interpolating
1447
+ opt : 0.8485 next Energy= -381.592117 (dE=-0.103E+02)
1448
+ bond charge predicted
1449
+ N E dE d eps ncg rms rms(c)
1450
+ DAV: 1 -0.381591978356E+03 -0.49933E-02 -0.12114E-01 5159 0.585E-01 0.845E-02
1451
+ DAV: 2 -0.381591732884E+03 0.24547E-03 -0.73366E-03 5430 0.151E-01 0.407E-02
1452
+ DAV: 3 -0.381591646192E+03 0.86693E-04 -0.36752E-04 5261 0.317E-02
1453
+ 4 F= -.38159165E+03 E0= -.38159158E+03 d E =-.102569E+02
1454
+ curvature: -0.79 expect dE=-0.757E+00 dE for cont linesearch -0.298E-04
1455
+ trial: gam= 0.03363 g(F)= 0.955E+00 g(S)= 0.000E+00 ort =-0.332E-01 (trialstep = 0.970E+00)
1456
+ search vector abs. value= 0.987E+00
1457
+ bond charge predicted
1458
+ N E dE d eps ncg rms rms(c)
1459
+ DAV: 1 -0.382305050732E+03 -0.71332E+00 -0.58949E+00 5242 0.430E+00 0.583E-01
1460
+ DAV: 2 -0.382294476302E+03 0.10574E-01 -0.42285E-01 5525 0.116E+00 0.263E-01
1461
+ DAV: 3 -0.382292431628E+03 0.20447E-02 -0.15928E-02 5848 0.216E-01 0.140E-01
1462
+ DAV: 4 -0.382291881963E+03 0.54967E-03 -0.28977E-03 5632 0.787E-02 0.410E-02
1463
+ DAV: 5 -0.382291891360E+03 -0.93971E-05 -0.29450E-04 4440 0.292E-02
1464
+ 5 F= -.38229189E+03 E0= -.38229203E+03 d E =-.700245E+00
1465
+ trial-energy change: -0.700245 1 .order -0.702836 -0.925466 -0.480207
1466
+ step: 2.1011(harm= 2.0155) dis= 0.06075 next Energy= -382.567920 (dE=-0.976E+00)
1467
+ bond charge predicted
1468
+ N E dE d eps ncg rms rms(c)
1469
+ DAV: 1 -0.382591728006E+03 -0.29985E+00 -0.79423E+00 5226 0.498E+00 0.661E-01
1470
+ DAV: 2 -0.382579200808E+03 0.12527E-01 -0.55129E-01 5488 0.133E+00 0.293E-01
1471
+ DAV: 3 -0.382576860896E+03 0.23399E-02 -0.20577E-02 5928 0.244E-01 0.156E-01
1472
+ DAV: 4 -0.382576268721E+03 0.59217E-03 -0.34359E-03 5648 0.870E-02 0.474E-02
1473
+ DAV: 5 -0.382576288859E+03 -0.20138E-04 -0.41626E-04 5352 0.338E-02
1474
+ 6 F= -.38257629E+03 E0= -.38257625E+03 d E =-.984643E+00
1475
+ curvature: -1.03 expect dE=-0.120E+00 dE for cont linesearch -0.220E-03
1476
+ trial: gam= 0.10894 g(F)= 0.116E+00 g(S)= 0.000E+00 ort = 0.145E-01 (trialstep = 0.120E+01)
1477
+ search vector abs. value= 0.131E+00
1478
+ bond charge predicted
1479
+ N E dE d eps ncg rms rms(c)
1480
+ DAV: 1 -0.382691162401E+03 -0.11489E+00 -0.10888E+00 5126 0.183E+00 0.216E-01
1481
+ DAV: 2 -0.382691097817E+03 0.64584E-04 -0.43577E-02 5639 0.394E-01 0.111E-01
1482
+ DAV: 3 -0.382690494343E+03 0.60347E-03 -0.29839E-03 5647 0.842E-02 0.408E-02
1483
+ DAV: 4 -0.382690510588E+03 -0.16246E-04 -0.26627E-04 3983 0.282E-02
1484
+ 7 F= -.38269051E+03 E0= -.38269053E+03 d E =-.114222E+00
1485
+ trial-energy change: -0.114222 1 .order -0.114498 -0.140268 -0.088727
1486
+ step: 3.2549(harm= 3.2549) dis= 0.03204 next Energy= -382.767158 (dE=-0.191E+00)
1487
+ bond charge predicted
1488
+ N E dE d eps ncg rms rms(c)
1489
+ DAV: 1 -0.382768702935E+03 -0.78209E-01 -0.32266E+00 5115 0.315E+00 0.381E-01
1490
+ DAV: 2 -0.382768075739E+03 0.62720E-03 -0.12909E-01 5640 0.678E-01 0.190E-01
1491
+ DAV: 3 -0.382766402646E+03 0.16731E-02 -0.89742E-03 5631 0.146E-01 0.675E-02
1492
+ DAV: 4 -0.382766472887E+03 -0.70242E-04 -0.75929E-04 5744 0.476E-02
1493
+ 8 F= -.38276647E+03 E0= -.38276638E+03 d E =-.190184E+00
1494
+ curvature: -1.81 expect dE=-0.119E+00 dE for cont linesearch -0.118E-05
1495
+ trial: gam= 0.56793 g(F)= 0.659E-01 g(S)= 0.000E+00 ort = 0.292E-03 (trialstep = 0.161E+01)
1496
+ search vector abs. value= 0.108E+00
1497
+ bond charge predicted
1498
+ N E dE d eps ncg rms rms(c)
1499
+ DAV: 1 -0.382855780726E+03 -0.89378E-01 -0.10591E+00 5036 0.197E+00 0.194E-01
1500
+ DAV: 2 -0.382856543992E+03 -0.76327E-03 -0.23738E-02 5888 0.286E-01 0.111E-01
1501
+ DAV: 3 -0.382856550362E+03 -0.63697E-05 -0.80958E-04 5848 0.470E-02
1502
+ 9 F= -.38285655E+03 E0= -.38285640E+03 d E =-.900775E-01
1503
+ trial-energy change: -0.090077 1 .order -0.090234 -0.106161 -0.074306
1504
+ step: 5.3582(harm= 5.3582) dis= 0.05455 next Energy= -382.943373 (dE=-0.177E+00)
1505
+ bond charge predicted
1506
+ N E dE d eps ncg rms rms(c)
1507
+ DAV: 1 -0.382944845432E+03 -0.88301E-01 -0.57737E+00 5032 0.460E+00 0.447E-01
1508
+ DAV: 2 -0.382949290919E+03 -0.44455E-02 -0.13024E-01 5880 0.670E-01 0.255E-01
1509
+ DAV: 3 -0.382949383271E+03 -0.92351E-04 -0.43523E-03 5848 0.109E-01 0.126E-01
1510
+ DAV: 4 -0.382949520150E+03 -0.13688E-03 -0.51768E-04 5744 0.385E-02 0.269E-02
1511
+ DAV: 5 -0.382949519065E+03 0.10846E-05 -0.45152E-05 3048 0.121E-02
1512
+ 10 F= -.38294952E+03 E0= -.38294939E+03 d E =-.183046E+00
1513
+ curvature: -4.39 expect dE=-0.181E+00 dE for cont linesearch -0.416E-03
1514
+ trial: gam= 0.61046 g(F)= 0.412E-01 g(S)= 0.000E+00 ort = 0.320E-02 (trialstep = 0.236E+01)
1515
+ search vector abs. value= 0.855E-01
1516
+ bond charge predicted
1517
+ N E dE d eps ncg rms rms(c)
1518
+ DAV: 1 -0.383005057873E+03 -0.55538E-01 -0.25042E+00 5089 0.281E+00 0.329E-01
1519
+ DAV: 2 -0.383003766013E+03 0.12919E-02 -0.11839E-01 5647 0.623E-01 0.155E-01
1520
+ DAV: 3 -0.383003041372E+03 0.72464E-03 -0.50785E-03 5760 0.116E-01 0.763E-02
1521
+ DAV: 4 -0.383003023180E+03 0.18192E-04 -0.72918E-04 5688 0.414E-02
1522
+ 11 F= -.38300302E+03 E0= -.38300291E+03 d E =-.535041E-01
1523
+ trial-energy change: -0.053504 1 .order -0.051870 -0.101847 -0.001893
1524
+ step: 2.3984(harm= 2.4025) dis= 0.02085 next Energy= -383.003039 (dE=-0.535E-01)
1525
+ bond charge predicted
1526
+ N E dE d eps ncg rms rms(c)
1527
+ DAV: 1 -0.383003058885E+03 -0.17513E-04 -0.85210E-04 5352 0.507E-02 0.128E-02
1528
+ DAV: 2 -0.383003060811E+03 -0.19267E-05 -0.29877E-05 2888 0.105E-02
1529
+ 12 F= -.38300306E+03 E0= -.38300295E+03 d E =-.535417E-01
1530
+ curvature: -2.36 expect dE=-0.202E-01 dE for cont linesearch -0.174E-05
1531
+ trial: gam= 0.26092 g(F)= 0.856E-02 g(S)= 0.000E+00 ort = 0.251E-03 (trialstep = 0.237E+01)
1532
+ search vector abs. value= 0.145E-01
1533
+ bond charge predicted
1534
+ N E dE d eps ncg rms rms(c)
1535
+ DAV: 1 -0.383019864948E+03 -0.16806E-01 -0.34327E-01 5043 0.108E+00 0.111E-01
1536
+ DAV: 2 -0.383020083218E+03 -0.21827E-03 -0.91989E-03 5896 0.177E-01 0.613E-02
1537
+ DAV: 3 -0.383020051464E+03 0.31754E-04 -0.32028E-04 4511 0.307E-02
1538
+ 13 F= -.38302005E+03 E0= -.38301993E+03 d E =-.169907E-01
1539
+ trial-energy change: -0.016991 1 .order -0.016947 -0.020419 -0.013474
1540
+ step: 6.9564(harm= 6.9564) dis= 0.02431 next Energy= -383.033079 (dE=-0.300E-01)
1541
+ bond charge predicted
1542
+ N E dE d eps ncg rms rms(c)
1543
+ DAV: 1 -0.383032851655E+03 -0.12768E-01 -0.12877E+00 5032 0.209E+00 0.217E-01
1544
+ DAV: 2 -0.383033706974E+03 -0.85532E-03 -0.34094E-02 5880 0.340E-01 0.122E-01
1545
+ DAV: 3 -0.383033581983E+03 0.12499E-03 -0.13002E-03 5728 0.599E-02 0.617E-02
1546
+ DAV: 4 -0.383033603623E+03 -0.21640E-04 -0.21403E-04 3552 0.236E-02
1547
+ 14 F= -.38303360E+03 E0= -.38303360E+03 d E =-.305428E-01
1548
+ curvature: -5.85 expect dE=-0.433E-01 dE for cont linesearch -0.318E-05
1549
+ trial: gam= 0.86222 g(F)= 0.740E-02 g(S)= 0.000E+00 ort = 0.888E-04 (trialstep = 0.260E+01)
1550
+ search vector abs. value= 0.183E-01
1551
+ bond charge predicted
1552
+ N E dE d eps ncg rms rms(c)
1553
+ DAV: 1 -0.383045743363E+03 -0.12161E-01 -0.53018E-01 5034 0.134E+00 0.148E-01
1554
+ DAV: 2 -0.383045949665E+03 -0.20630E-03 -0.13379E-02 5928 0.213E-01 0.843E-02
1555
+ DAV: 3 -0.383045850089E+03 0.99577E-04 -0.77879E-04 5672 0.444E-02
1556
+ 15 F= -.38304585E+03 E0= -.38304579E+03 d E =-.122465E-01
1557
+ trial-energy change: -0.012246 1 .order -0.012280 -0.019434 -0.005126
1558
+ step: 3.5291(harm= 3.5291) dis= 0.02210 next Energy= -383.046802 (dE=-0.132E-01)
1559
+ bond charge predicted
1560
+ N E dE d eps ncg rms rms(c)
1561
+ DAV: 1 -0.383046687937E+03 -0.73827E-03 -0.67965E-02 5079 0.480E-01 0.608E-02
1562
+ DAV: 2 -0.383046734584E+03 -0.46647E-04 -0.16685E-03 5960 0.756E-02 0.360E-02
1563
+ DAV: 3 -0.383046725434E+03 0.91500E-05 -0.88077E-05 3094 0.159E-02
1564
+ 16 F= -.38304673E+03 E0= -.38304665E+03 d E =-.131218E-01
1565
+ curvature: -4.33 expect dE=-0.102E-01 dE for cont linesearch -0.100E-04
1566
+ trial: gam= 0.37451 g(F)= 0.235E-02 g(S)= 0.000E+00 ort =-0.206E-03 (trialstep = 0.278E+01)
1567
+ search vector abs. value= 0.477E-02
1568
+ bond charge predicted
1569
+ N E dE d eps ncg rms rms(c)
1570
+ DAV: 1 -0.383049829111E+03 -0.30945E-02 -0.18719E-01 5044 0.775E-01 0.908E-02
1571
+ DAV: 2 -0.383049910251E+03 -0.81140E-04 -0.64563E-03 5840 0.149E-01 0.502E-02
1572
+ DAV: 3 -0.383049832636E+03 0.77615E-04 -0.38453E-04 4672 0.310E-02
1573
+ 17 F= -.38304983E+03 E0= -.38304978E+03 d E =-.310720E-02
1574
+ trial-energy change: -0.003107 1 .order -0.003071 -0.006340 0.000199
1575
+ step: 2.6999(harm= 2.6999) dis= 0.00871 next Energy= -383.049799 (dE=-0.307E-02)
1576
+ reached required accuracy - stopping structural energy minimisation
1577
+ writing wavefunctions
1578
+ * fix calc kpoints:50, in_plane:1.00, vertical:1.00
1579
+ running on 8 total cores
1580
+ distrk: each k-point on 8 cores, 1 groups
1581
+ distr: one band on 8 cores, 1 groups
1582
+ using from now: INCAR
1583
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
1584
+
1585
+ POSCAR found type information on POSCAR Al
1586
+ POSCAR found : 1 types and 104 ions
1587
+ scaLAPACK will be used
1588
+
1589
+ -----------------------------------------------------------------------------
1590
+ | |
1591
+ | W W AA RRRRR N N II N N GGGG !!! |
1592
+ | W W A A R R NN N II NN N G G !!! |
1593
+ | W W A A R R N N N II N N N G !!! |
1594
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
1595
+ | WW WW A A R R N NN II N NN G G |
1596
+ | W W A A R R N N II N N GGGG !!! |
1597
+ | |
1598
+ | For optimal performance we recommend to set |
1599
+ | NCORE= 4 - approx SQRT( number of cores) |
1600
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
1601
+ | This setting can greatly improve the performance of VASP for DFT. |
1602
+ | The default, NCORE=1 might be grossly inefficient |
1603
+ | on modern multi-core architectures or massively parallel machines. |
1604
+ | Do your own testing !!!! |
1605
+ | Unfortunately you need to use the default for GW and RPA calculations. |
1606
+ | (for HF NCORE is supported but not extensively tested yet) |
1607
+ | |
1608
+ -----------------------------------------------------------------------------
1609
+
1610
+ LDA part: xc-table for Pade appr. of Perdew
1611
+ generate k-points for: 5 5 3
1612
+ found WAVECAR, reading the header
1613
+ POSCAR, INCAR and KPOINTS ok, starting setup
1614
+ FFT: planning ...
1615
+ reading WAVECAR
1616
+ the WAVECAR file was read successfully
1617
+ initial charge from wavefunction
1618
+ entering main loop
1619
+ N E dE d eps ncg rms rms(c)
1620
+ DAV: 1 -0.383006697655E+03 -0.38301E+03 -0.23878E-04 3592 0.356E-02 0.480E-02
1621
+ DAV: 2 -0.383006610585E+03 0.87070E-04 -0.34165E-04 4656 0.285E-02
1622
+ 1 F= -.38300661E+03 E0= -.38300661E+03 d E =0.000000E+00
1623
+ writing wavefunctions
1624
+ "100_102"
1625
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
1626
+ * relax calc kpoints:50, in_plane:1.00, vertical:1.02
1627
+ running on 8 total cores
1628
+ distrk: each k-point on 8 cores, 1 groups
1629
+ distr: one band on 8 cores, 1 groups
1630
+ using from now: INCAR
1631
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
1632
+
1633
+ POSCAR found : 1 types and 104 ions
1634
+ scaLAPACK will be used
1635
+
1636
+ -----------------------------------------------------------------------------
1637
+ | |
1638
+ | W W AA RRRRR N N II N N GGGG !!! |
1639
+ | W W A A R R NN N II NN N G G !!! |
1640
+ | W W A A R R N N N II N N N G !!! |
1641
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
1642
+ | WW WW A A R R N NN II N NN G G |
1643
+ | W W A A R R N N II N N GGGG !!! |
1644
+ | |
1645
+ | For optimal performance we recommend to set |
1646
+ | NCORE= 4 - approx SQRT( number of cores) |
1647
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
1648
+ | This setting can greatly improve the performance of VASP for DFT. |
1649
+ | The default, NCORE=1 might be grossly inefficient |
1650
+ | on modern multi-core architectures or massively parallel machines. |
1651
+ | Do your own testing !!!! |
1652
+ | Unfortunately you need to use the default for GW and RPA calculations. |
1653
+ | (for HF NCORE is supported but not extensively tested yet) |
1654
+ | |
1655
+ -----------------------------------------------------------------------------
1656
+
1657
+ LDA part: xc-table for Pade appr. of Perdew
1658
+ generate k-points for: 5 5 3
1659
+ found WAVECAR, reading the header
1660
+ WAVECAR: different cutoff or change in lattice found
1661
+ POSCAR, INCAR and KPOINTS ok, starting setup
1662
+ FFT: planning ...
1663
+ reading WAVECAR
1664
+ the WAVECAR file was read successfully
1665
+ WARNING: dimensions on CHGCAR file are different
1666
+ entering main loop
1667
+ N E dE d eps ncg rms rms(c)
1668
+ DAV: 1 -0.376027216698E+03 -0.37603E+03 -0.23099E+02 5097 0.277E+01 0.104E+01
1669
+ DAV: 2 -0.374721087214E+03 0.13061E+01 -0.75773E+00 5831 0.498E+00 0.643E+00
1670
+ DAV: 3 -0.373734440106E+03 0.98665E+00 -0.15542E+00 5670 0.181E+00 0.124E+00
1671
+ DAV: 4 -0.373686257647E+03 0.48182E-01 -0.93451E-02 5856 0.514E-01 0.410E-01
1672
+ DAV: 5 -0.373677585602E+03 0.86720E-02 -0.22144E-02 5856 0.217E-01 0.101E-01
1673
+ DAV: 6 -0.373677498681E+03 0.86921E-04 -0.31756E-03 5712 0.870E-02 0.348E-02
1674
+ DAV: 7 -0.373677533733E+03 -0.35052E-04 -0.13927E-04 3304 0.212E-02
1675
+ 1 F= -.37367753E+03 E0= -.37367772E+03 d E =-.373678E+03
1676
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
1677
+ trial: gam= 0.00000 g(F)= 0.226E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
1678
+ search vector abs. value= 0.226E+02
1679
+ bond charge predicted
1680
+ N E dE d eps ncg rms rms(c)
1681
+ DAV: 1 -0.382535465906E+03 -0.88580E+01 -0.17015E+02 5156 0.226E+01 0.304E+00
1682
+ DAV: 2 -0.382661721721E+03 -0.12626E+00 -0.14651E+01 5579 0.648E+00 0.175E+00
1683
+ DAV: 3 -0.382529071705E+03 0.13265E+00 -0.80707E-01 5720 0.144E+00 0.848E-01
1684
+ DAV: 4 -0.382504981454E+03 0.24090E-01 -0.14161E-01 5688 0.562E-01 0.260E-01
1685
+ DAV: 5 -0.382505470372E+03 -0.48892E-03 -0.11986E-02 5744 0.188E-01 0.109E-01
1686
+ DAV: 6 -0.382505489621E+03 -0.19249E-04 -0.10076E-03 5712 0.517E-02 0.295E-02
1687
+ DAV: 7 -0.382505492199E+03 -0.25786E-05 -0.83530E-05 3120 0.174E-02
1688
+ 2 F= -.38250549E+03 E0= -.38250552E+03 d E =-.882796E+01
1689
+ trial-energy change: -8.827958 1 .order -10.955445 -22.612776 0.701886
1690
+ step: 0.9381(harm= 0.9699) dis= 0.21398 next Energy= -382.527718 (dE=-0.885E+01)
1691
+ bond charge predicted
1692
+ N E dE d eps ncg rms rms(c)
1693
+ DAV: 1 -0.382524531418E+03 -0.19042E-01 -0.63568E-01 5176 0.133E+00 0.189E-01
1694
+ DAV: 2 -0.382523245882E+03 0.12855E-02 -0.38559E-02 5479 0.345E-01 0.886E-02
1695
+ DAV: 3 -0.382522862156E+03 0.38373E-03 -0.19177E-03 5806 0.726E-02 0.400E-02
1696
+ DAV: 4 -0.382522822438E+03 0.39718E-04 -0.36342E-04 5117 0.277E-02
1697
+ 3 F= -.38252282E+03 E0= -.38252268E+03 d E =-.884529E+01
1698
+ curvature: 0.06 expect dE= 0.393E-01 dE for cont linesearch 0.569E-04
1699
+ ZBRENT: interpolating
1700
+ opt : 0.9491 next Energy= -382.523658 (dE=-0.885E+01)
1701
+ bond charge predicted
1702
+ N E dE d eps ncg rms rms(c)
1703
+ DAV: 1 -0.382523668289E+03 -0.80613E-03 -0.19791E-02 5264 0.236E-01 0.325E-02
1704
+ DAV: 2 -0.382523624953E+03 0.43336E-04 -0.12932E-03 5445 0.628E-02 0.144E-02
1705
+ DAV: 3 -0.382523611979E+03 0.12974E-04 -0.56419E-05 2949 0.133E-02
1706
+ 4 F= -.38252361E+03 E0= -.38252349E+03 d E =-.884608E+01
1707
+ curvature: -0.82 expect dE=-0.584E+00 dE for cont linesearch -0.535E-07
1708
+ trial: gam= 0.03156 g(F)= 0.712E+00 g(S)= 0.000E+00 ort =-0.121E-02 (trialstep = 0.990E+00)
1709
+ search vector abs. value= 0.735E+00
1710
+ bond charge predicted
1711
+ N E dE d eps ncg rms rms(c)
1712
+ DAV: 1 -0.383081879328E+03 -0.55825E+00 -0.44865E+00 5220 0.374E+00 0.505E-01
1713
+ DAV: 2 -0.383073777526E+03 0.81018E-02 -0.32263E-01 5502 0.101E+00 0.226E-01
1714
+ DAV: 3 -0.383072349690E+03 0.14278E-02 -0.12295E-02 5854 0.189E-01 0.121E-01
1715
+ DAV: 4 -0.383071948075E+03 0.40162E-03 -0.21660E-03 5680 0.680E-02 0.357E-02
1716
+ DAV: 5 -0.383071955153E+03 -0.70786E-05 -0.22489E-04 3864 0.258E-02
1717
+ 5 F= -.38307196E+03 E0= -.38307193E+03 d E =-.548343E+00
1718
+ trial-energy change: -0.548343 1 .order -0.551090 -0.705158 -0.397021
1719
+ step: 2.4607(harm= 2.2652) dis= 0.06156 next Energy= -383.357933 (dE=-0.834E+00)
1720
+ bond charge predicted
1721
+ N E dE d eps ncg rms rms(c)
1722
+ DAV: 1 -0.383360582576E+03 -0.28863E+00 -0.98141E+00 5259 0.552E+00 0.716E-01
1723
+ DAV: 2 -0.383348921549E+03 0.11661E-01 -0.67568E-01 5510 0.146E+00 0.320E-01
1724
+ DAV: 3 -0.383346187513E+03 0.27340E-02 -0.25040E-02 5870 0.270E-01 0.173E-01
1725
+ DAV: 4 -0.383345476468E+03 0.71105E-03 -0.42288E-03 5664 0.959E-02 0.530E-02
1726
+ DAV: 5 -0.383345505186E+03 -0.28718E-04 -0.45122E-04 5440 0.353E-02
1727
+ 6 F= -.38334551E+03 E0= -.38334545E+03 d E =-.821893E+00
1728
+ curvature: -1.14 expect dE=-0.104E+00 dE for cont linesearch -0.630E-03
1729
+ ZBRENT: interpolating
1730
+ opt : 2.3904 next Energy= -383.346213 (dE=-0.823E+00)
1731
+ bond charge predicted
1732
+ N E dE d eps ncg rms rms(c)
1733
+ DAV: 1 -0.383346251041E+03 -0.77457E-03 -0.21345E-02 5322 0.259E-01 0.318E-02
1734
+ DAV: 2 -0.383346220490E+03 0.30550E-04 -0.14066E-03 5496 0.670E-02 0.134E-02
1735
+ DAV: 3 -0.383346214102E+03 0.63883E-05 -0.44900E-05 2933 0.121E-02
1736
+ 7 F= -.38334621E+03 E0= -.38334616E+03 d E =-.822602E+00
1737
+ curvature: -1.28 expect dE=-0.109E+00 dE for cont linesearch -0.140E-06
1738
+ trial: gam= 0.12433 g(F)= 0.853E-01 g(S)= 0.000E+00 ort =-0.283E-03 (trialstep = 0.127E+01)
1739
+ search vector abs. value= 0.966E-01
1740
+ bond charge predicted
1741
+ N E dE d eps ncg rms rms(c)
1742
+ DAV: 1 -0.383434055148E+03 -0.87835E-01 -0.90777E-01 5091 0.166E+00 0.193E-01
1743
+ DAV: 2 -0.383434129706E+03 -0.74558E-04 -0.38090E-02 5744 0.367E-01 0.967E-02
1744
+ DAV: 3 -0.383433684942E+03 0.44476E-03 -0.22901E-03 5655 0.748E-02 0.386E-02
1745
+ DAV: 4 -0.383433690858E+03 -0.59155E-05 -0.23115E-04 3744 0.255E-02
1746
+ 8 F= -.38343369E+03 E0= -.38343358E+03 d E =-.874768E-01
1747
+ trial-energy change: -0.087477 1 .order -0.087829 -0.108298 -0.067360
1748
+ step: 3.3595(harm= 3.3595) dis= 0.03187 next Energy= -383.489460 (dE=-0.143E+00)
1749
+ bond charge predicted
1750
+ N E dE d eps ncg rms rms(c)
1751
+ DAV: 1 -0.383490615430E+03 -0.56930E-01 -0.24570E+00 5071 0.274E+00 0.318E-01
1752
+ DAV: 2 -0.383491107707E+03 -0.49228E-03 -0.10182E-01 5720 0.600E-01 0.163E-01
1753
+ DAV: 3 -0.383489849239E+03 0.12585E-02 -0.64542E-03 5671 0.124E-01 0.623E-02
1754
+ DAV: 4 -0.383489891851E+03 -0.42612E-04 -0.65845E-04 5664 0.426E-02
1755
+ 9 F= -.38348989E+03 E0= -.38348983E+03 d E =-.143678E+00
1756
+ curvature: -1.90 expect dE=-0.771E-01 dE for cont linesearch -0.650E-05
1757
+ trial: gam= 0.45024 g(F)= 0.405E-01 g(S)= 0.000E+00 ort = 0.575E-03 (trialstep = 0.169E+01)
1758
+ search vector abs. value= 0.606E-01
1759
+ bond charge predicted
1760
+ N E dE d eps ncg rms rms(c)
1761
+ DAV: 1 -0.383547671506E+03 -0.57822E-01 -0.68149E-01 5022 0.157E+00 0.160E-01
1762
+ DAV: 2 -0.383548096072E+03 -0.42457E-03 -0.20269E-02 5768 0.261E-01 0.871E-02
1763
+ DAV: 3 -0.383548083276E+03 0.12795E-04 -0.67230E-04 5824 0.425E-02
1764
+ 10 F= -.38354808E+03 E0= -.38354803E+03 d E =-.581914E-01
1765
+ trial-energy change: -0.058191 1 .order -0.058409 -0.068869 -0.047949
1766
+ step: 5.5563(harm= 5.5563) dis= 0.04326 next Energy= -383.603248 (dE=-0.113E+00)
1767
+ bond charge predicted
1768
+ N E dE d eps ncg rms rms(c)
1769
+ DAV: 1 -0.383602681575E+03 -0.54586E-01 -0.35861E+00 5016 0.359E+00 0.364E-01
1770
+ DAV: 2 -0.383605004130E+03 -0.23226E-02 -0.10672E-01 5776 0.600E-01 0.197E-01
1771
+ DAV: 3 -0.383604973201E+03 0.30929E-04 -0.35790E-03 5856 0.981E-02 0.103E-01
1772
+ DAV: 4 -0.383605049295E+03 -0.76094E-04 -0.45977E-04 5656 0.350E-02
1773
+ 11 F= -.38360505E+03 E0= -.38360498E+03 d E =-.115157E+00
1774
+ curvature: -4.13 expect dE=-0.124E+00 dE for cont linesearch -0.114E-03
1775
+ trial: gam= 0.73566 g(F)= 0.299E-01 g(S)= 0.000E+00 ort = 0.130E-02 (trialstep = 0.231E+01)
1776
+ search vector abs. value= 0.647E-01
1777
+ bond charge predicted
1778
+ N E dE d eps ncg rms rms(c)
1779
+ DAV: 1 -0.383646094241E+03 -0.41121E-01 -0.17226E+00 5052 0.235E+00 0.268E-01
1780
+ DAV: 2 -0.383645841326E+03 0.25291E-03 -0.78422E-02 5656 0.506E-01 0.128E-01
1781
+ DAV: 3 -0.383645466569E+03 0.37476E-03 -0.30915E-03 5879 0.919E-02 0.664E-02
1782
+ DAV: 4 -0.383645459406E+03 0.71625E-05 -0.48468E-04 5616 0.335E-02
1783
+ 12 F= -.38364546E+03 E0= -.38364542E+03 d E =-.404101E-01
1784
+ trial-energy change: -0.040410 1 .order -0.040580 -0.071309 -0.009852
1785
+ step: 2.6787(harm= 2.6787) dis= 0.01970 next Energy= -383.646419 (dE=-0.414E-01)
1786
+ bond charge predicted
1787
+ N E dE d eps ncg rms rms(c)
1788
+ DAV: 1 -0.383646324829E+03 -0.85826E-03 -0.45079E-02 5154 0.378E-01 0.474E-02
1789
+ DAV: 2 -0.383646318943E+03 0.58861E-05 -0.20741E-03 5680 0.821E-02 0.237E-02
1790
+ DAV: 3 -0.383646310069E+03 0.88739E-05 -0.74027E-05 3168 0.152E-02
1791
+ 13 F= -.38364631E+03 E0= -.38364626E+03 d E =-.412608E-01
1792
+ curvature: -2.80 expect dE=-0.181E-01 dE for cont linesearch -0.731E-06
1793
+ trial: gam= 0.26801 g(F)= 0.644E-02 g(S)= 0.000E+00 ort = 0.130E-03 (trialstep = 0.238E+01)
1794
+ search vector abs. value= 0.112E-01
1795
+ bond charge predicted
1796
+ N E dE d eps ncg rms rms(c)
1797
+ DAV: 1 -0.383659311735E+03 -0.12993E-01 -0.25409E-01 5054 0.936E-01 0.927E-02
1798
+ DAV: 2 -0.383659549375E+03 -0.23764E-03 -0.49400E-03 6024 0.132E-01 0.551E-02
1799
+ DAV: 3 -0.383659526652E+03 0.22722E-04 -0.20817E-04 3759 0.245E-02
1800
+ 14 F= -.38365953E+03 E0= -.38365950E+03 d E =-.132166E-01
1801
+ trial-energy change: -0.013217 1 .order -0.013246 -0.015435 -0.011057
1802
+ step: 8.4002(harm= 8.4002) dis= 0.02838 next Energy= -383.673519 (dE=-0.272E-01)
1803
+ bond charge predicted
1804
+ N E dE d eps ncg rms rms(c)
1805
+ DAV: 1 -0.383670764500E+03 -0.11215E-01 -0.16204E+00 5018 0.236E+00 0.228E-01
1806
+ DAV: 2 -0.383672595675E+03 -0.18312E-02 -0.30885E-02 6016 0.329E-01 0.137E-01
1807
+ DAV: 3 -0.383672495178E+03 0.10050E-03 -0.13334E-03 5759 0.597E-02 0.511E-02
1808
+ DAV: 4 -0.383672528216E+03 -0.33038E-04 -0.12963E-04 3256 0.202E-02
1809
+ 15 F= -.38367253E+03 E0= -.38367236E+03 d E =-.262181E-01
1810
+ curvature: -7.23 expect dE=-0.390E-01 dE for cont linesearch -0.766E-04
1811
+ trial: gam= 0.86904 g(F)= 0.540E-02 g(S)= 0.000E+00 ort =-0.344E-03 (trialstep = 0.303E+01)
1812
+ search vector abs. value= 0.132E-01
1813
+ bond charge predicted
1814
+ N E dE d eps ncg rms rms(c)
1815
+ DAV: 1 -0.383681292490E+03 -0.87973E-02 -0.52006E-01 5023 0.133E+00 0.146E-01
1816
+ DAV: 2 -0.383681519594E+03 -0.22710E-03 -0.14955E-02 5904 0.226E-01 0.804E-02
1817
+ DAV: 3 -0.383681419651E+03 0.99943E-04 -0.81621E-04 5735 0.455E-02
1818
+ 16 F= -.38368142E+03 E0= -.38368121E+03 d E =-.889143E-02
1819
+ trial-energy change: -0.008891 1 .order -0.008917 -0.015424 -0.002411
1820
+ step: 3.5856(harm= 3.5856) dis= 0.01935 next Energy= -383.681669 (dE=-0.914E-02)
1821
+ bond charge predicted
1822
+ N E dE d eps ncg rms rms(c)
1823
+ DAV: 1 -0.383681618108E+03 -0.98515E-04 -0.17920E-02 5246 0.246E-01 0.359E-02
1824
+ DAV: 2 -0.383681633562E+03 -0.15454E-04 -0.49058E-04 5575 0.413E-02
1825
+ 17 F= -.38368163E+03 E0= -.38368143E+03 d E =-.910535E-02
1826
+ curvature: -4.65 expect dE=-0.982E-02 dE for cont linesearch -0.818E-07
1827
+ trial: gam= 0.33604 g(F)= 0.211E-02 g(S)= 0.000E+00 ort = 0.153E-04 (trialstep = 0.314E+01)
1828
+ search vector abs. value= 0.362E-02
1829
+ bond charge predicted
1830
+ N E dE d eps ncg rms rms(c)
1831
+ DAV: 1 -0.383685304307E+03 -0.36862E-02 -0.17860E-01 5072 0.753E-01 0.907E-02
1832
+ DAV: 2 -0.383685369960E+03 -0.65653E-04 -0.68724E-03 5823 0.151E-01 0.493E-02
1833
+ DAV: 3 -0.383685317623E+03 0.52336E-04 -0.29139E-04 4488 0.280E-02
1834
+ 18 F= -.38368532E+03 E0= -.38368506E+03 d E =-.368406E-02
1835
+ trial-energy change: -0.003684 1 .order -0.003596 -0.006643 -0.000548
1836
+ step: 3.4195(harm= 3.4195) dis= 0.01113 next Energy= -383.685254 (dE=-0.362E-02)
1837
+ reached required accuracy - stopping structural energy minimisation
1838
+ writing wavefunctions
1839
+ * fix calc kpoints:50, in_plane:1.00, vertical:1.02
1840
+ running on 8 total cores
1841
+ distrk: each k-point on 8 cores, 1 groups
1842
+ distr: one band on 8 cores, 1 groups
1843
+ using from now: INCAR
1844
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
1845
+
1846
+ POSCAR found type information on POSCAR Al
1847
+ POSCAR found : 1 types and 104 ions
1848
+ scaLAPACK will be used
1849
+
1850
+ -----------------------------------------------------------------------------
1851
+ | |
1852
+ | W W AA RRRRR N N II N N GGGG !!! |
1853
+ | W W A A R R NN N II NN N G G !!! |
1854
+ | W W A A R R N N N II N N N G !!! |
1855
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
1856
+ | WW WW A A R R N NN II N NN G G |
1857
+ | W W A A R R N N II N N GGGG !!! |
1858
+ | |
1859
+ | For optimal performance we recommend to set |
1860
+ | NCORE= 4 - approx SQRT( number of cores) |
1861
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
1862
+ | This setting can greatly improve the performance of VASP for DFT. |
1863
+ | The default, NCORE=1 might be grossly inefficient |
1864
+ | on modern multi-core architectures or massively parallel machines. |
1865
+ | Do your own testing !!!! |
1866
+ | Unfortunately you need to use the default for GW and RPA calculations. |
1867
+ | (for HF NCORE is supported but not extensively tested yet) |
1868
+ | |
1869
+ -----------------------------------------------------------------------------
1870
+
1871
+ LDA part: xc-table for Pade appr. of Perdew
1872
+ generate k-points for: 5 5 3
1873
+ found WAVECAR, reading the header
1874
+ POSCAR, INCAR and KPOINTS ok, starting setup
1875
+ FFT: planning ...
1876
+ reading WAVECAR
1877
+ the WAVECAR file was read successfully
1878
+ initial charge from wavefunction
1879
+ entering main loop
1880
+ N E dE d eps ncg rms rms(c)
1881
+ DAV: 1 -0.383658880025E+03 -0.38366E+03 -0.24618E-04 3638 0.359E-02 0.439E-02
1882
+ DAV: 2 -0.383658779300E+03 0.10073E-03 -0.22040E-04 3799 0.241E-02 0.233E-02
1883
+ DAV: 3 -0.383658773812E+03 0.54880E-05 -0.73400E-05 2781 0.128E-02
1884
+ 1 F= -.38365877E+03 E0= -.38365877E+03 d E =0.000000E+00
1885
+ writing wavefunctions
1886
+ "100_104"
1887
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
1888
+ * relax calc kpoints:50, in_plane:1.00, vertical:1.04
1889
+ running on 8 total cores
1890
+ distrk: each k-point on 8 cores, 1 groups
1891
+ distr: one band on 8 cores, 1 groups
1892
+ using from now: INCAR
1893
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
1894
+
1895
+ POSCAR found : 1 types and 104 ions
1896
+ scaLAPACK will be used
1897
+
1898
+ -----------------------------------------------------------------------------
1899
+ | |
1900
+ | W W AA RRRRR N N II N N GGGG !!! |
1901
+ | W W A A R R NN N II NN N G G !!! |
1902
+ | W W A A R R N N N II N N N G !!! |
1903
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
1904
+ | WW WW A A R R N NN II N NN G G |
1905
+ | W W A A R R N N II N N GGGG !!! |
1906
+ | |
1907
+ | For optimal performance we recommend to set |
1908
+ | NCORE= 4 - approx SQRT( number of cores) |
1909
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
1910
+ | This setting can greatly improve the performance of VASP for DFT. |
1911
+ | The default, NCORE=1 might be grossly inefficient |
1912
+ | on modern multi-core architectures or massively parallel machines. |
1913
+ | Do your own testing !!!! |
1914
+ | Unfortunately you need to use the default for GW and RPA calculations. |
1915
+ | (for HF NCORE is supported but not extensively tested yet) |
1916
+ | |
1917
+ -----------------------------------------------------------------------------
1918
+
1919
+ LDA part: xc-table for Pade appr. of Perdew
1920
+ generate k-points for: 5 5 3
1921
+ found WAVECAR, reading the header
1922
+ WAVECAR: different cutoff or change in lattice found
1923
+ POSCAR, INCAR and KPOINTS ok, starting setup
1924
+ FFT: planning ...
1925
+ reading WAVECAR
1926
+ the WAVECAR file was read successfully
1927
+ WARNING: dimensions on CHGCAR file are different
1928
+ entering main loop
1929
+ N E dE d eps ncg rms rms(c)
1930
+ DAV: 1 -0.377425229774E+03 -0.37743E+03 -0.20913E+02 5123 0.261E+01 0.102E+01
1931
+ DAV: 2 -0.376212432835E+03 0.12128E+01 -0.72274E+00 5751 0.482E+00 0.628E+00
1932
+ DAV: 3 -0.375267345214E+03 0.94509E+00 -0.14115E+00 5694 0.172E+00 0.112E+00
1933
+ DAV: 4 -0.375224408841E+03 0.42936E-01 -0.85690E-02 5872 0.485E-01 0.383E-01
1934
+ DAV: 5 -0.375217523976E+03 0.68849E-02 -0.19000E-02 5862 0.194E-01 0.999E-02
1935
+ DAV: 6 -0.375217413481E+03 0.11049E-03 -0.22938E-03 5760 0.737E-02 0.342E-02
1936
+ DAV: 7 -0.375217449964E+03 -0.36483E-04 -0.99463E-05 3200 0.176E-02
1937
+ 1 F= -.37521745E+03 E0= -.37521721E+03 d E =-.375217E+03
1938
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
1939
+ trial: gam= 0.00000 g(F)= 0.175E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
1940
+ search vector abs. value= 0.175E+02
1941
+ bond charge predicted
1942
+ N E dE d eps ncg rms rms(c)
1943
+ DAV: 1 -0.382829837949E+03 -0.76124E+01 -0.13146E+02 5202 0.197E+01 0.254E+00
1944
+ DAV: 2 -0.383002964207E+03 -0.17313E+00 -0.10741E+01 5604 0.555E+00 0.150E+00
1945
+ DAV: 3 -0.382899808731E+03 0.10316E+00 -0.55284E-01 5709 0.119E+00 0.719E-01
1946
+ DAV: 4 -0.382882423210E+03 0.17386E-01 -0.10720E-01 5664 0.485E-01 0.212E-01
1947
+ DAV: 5 -0.382882782723E+03 -0.35951E-03 -0.95014E-03 5704 0.164E-01 0.877E-02
1948
+ DAV: 6 -0.382882815853E+03 -0.33129E-04 -0.64984E-04 5856 0.428E-02
1949
+ 2 F= -.38288282E+03 E0= -.38288275E+03 d E =-.766537E+01
1950
+ trial-energy change: -7.665366 1 .order -9.044780 -17.535462 -0.554099
1951
+ step: 1.0681(harm= 1.0326) dis= 0.21460 next Energy= -382.901236 (dE=-0.768E+01)
1952
+ bond charge predicted
1953
+ N E dE d eps ncg rms rms(c)
1954
+ DAV: 1 -0.382898289762E+03 -0.15507E-01 -0.58318E-01 5233 0.127E+00 0.168E-01
1955
+ DAV: 2 -0.382897620434E+03 0.66933E-03 -0.34847E-02 5536 0.327E-01 0.794E-02
1956
+ DAV: 3 -0.382897309353E+03 0.31108E-03 -0.16176E-03 5764 0.676E-02 0.374E-02
1957
+ DAV: 4 -0.382897271467E+03 0.37885E-04 -0.33695E-04 4952 0.267E-02
1958
+ 3 F= -.38289727E+03 E0= -.38289722E+03 d E =-.767982E+01
1959
+ curvature: 0.09 expect dE= 0.484E-01 dE for cont linesearch 0.779E-04
1960
+ ZBRENT: interpolating
1961
+ opt : 1.0558 next Energy= -382.898017 (dE=-0.768E+01)
1962
+ bond charge predicted
1963
+ N E dE d eps ncg rms rms(c)
1964
+ DAV: 1 -0.382898069074E+03 -0.75972E-03 -0.18634E-02 5244 0.228E-01 0.298E-02
1965
+ DAV: 2 -0.382898038293E+03 0.30782E-04 -0.11914E-03 5463 0.603E-02 0.132E-02
1966
+ DAV: 3 -0.382898027721E+03 0.10572E-04 -0.50265E-05 2928 0.126E-02
1967
+ 4 F= -.38289803E+03 E0= -.38289796E+03 d E =-.768058E+01
1968
+ curvature: -0.88 expect dE=-0.456E+00 dE for cont linesearch -0.588E-06
1969
+ trial: gam= 0.02962 g(F)= 0.516E+00 g(S)= 0.000E+00 ort =-0.342E-02 (trialstep = 0.101E+01)
1970
+ search vector abs. value= 0.531E+00
1971
+ bond charge predicted
1972
+ N E dE d eps ncg rms rms(c)
1973
+ DAV: 1 -0.383315581309E+03 -0.41754E+00 -0.33207E+00 5238 0.321E+00 0.406E-01
1974
+ DAV: 2 -0.383313364541E+03 0.22168E-02 -0.21933E-01 5539 0.836E-01 0.192E-01
1975
+ DAV: 3 -0.383312223490E+03 0.11411E-02 -0.80927E-03 5909 0.150E-01 0.992E-02
1976
+ DAV: 4 -0.383311970082E+03 0.25341E-03 -0.14072E-03 5694 0.554E-02 0.300E-02
1977
+ DAV: 5 -0.383311976326E+03 -0.62439E-05 -0.14088E-04 3166 0.208E-02
1978
+ 5 F= -.38331198E+03 E0= -.38331194E+03 d E =-.413949E+00
1979
+ trial-energy change: -0.413949 1 .order -0.414469 -0.521608 -0.307330
1980
+ step: 2.4614(harm= 2.4614) dis= 0.05251 next Energy= -383.532891 (dE=-0.635E+00)
1981
+ bond charge predicted
1982
+ N E dE d eps ncg rms rms(c)
1983
+ DAV: 1 -0.383553844642E+03 -0.24187E+00 -0.67810E+00 5270 0.458E+00 0.568E-01
1984
+ DAV: 2 -0.383550933051E+03 0.29116E-02 -0.44483E-01 5619 0.119E+00 0.265E-01
1985
+ DAV: 3 -0.383548909258E+03 0.20238E-02 -0.16005E-02 5847 0.214E-01 0.141E-01
1986
+ DAV: 4 -0.383548448155E+03 0.46110E-03 -0.28250E-03 5725 0.781E-02 0.430E-02
1987
+ DAV: 5 -0.383548466859E+03 -0.18704E-04 -0.28476E-04 4472 0.287E-02
1988
+ 6 F= -.38354847E+03 E0= -.38354854E+03 d E =-.650439E+00
1989
+ curvature: -1.27 expect dE=-0.718E-01 dE for cont linesearch -0.165E-02
1990
+ ZBRENT: extrapolating
1991
+ opt : 2.5990 next Energy= -383.550278 (dE=-0.652E+00)
1992
+ bond charge predicted
1993
+ N E dE d eps ncg rms rms(c)
1994
+ DAV: 1 -0.383550469339E+03 -0.20212E-02 -0.61691E-02 5440 0.436E-01 0.553E-02
1995
+ DAV: 2 -0.383550437848E+03 0.31491E-04 -0.39150E-03 5606 0.113E-01 0.256E-02
1996
+ DAV: 3 -0.383550419227E+03 0.18621E-04 -0.12983E-04 3455 0.201E-02
1997
+ 7 F= -.38355042E+03 E0= -.38355047E+03 d E =-.652392E+00
1998
+ curvature: -1.39 expect dE=-0.834E-01 dE for cont linesearch -0.629E-05
1999
+ trial: gam= 0.11777 g(F)= 0.601E-01 g(S)= 0.000E+00 ort = 0.155E-02 (trialstep = 0.133E+01)
2000
+ search vector abs. value= 0.679E-01
2001
+ bond charge predicted
2002
+ N E dE d eps ncg rms rms(c)
2003
+ DAV: 1 -0.383616401515E+03 -0.65964E-01 -0.67561E-01 5106 0.144E+00 0.159E-01
2004
+ DAV: 2 -0.383616878237E+03 -0.47672E-03 -0.27505E-02 5711 0.311E-01 0.828E-02
2005
+ DAV: 3 -0.383616581947E+03 0.29629E-03 -0.15635E-03 5686 0.621E-02 0.325E-02
2006
+ DAV: 4 -0.383616591138E+03 -0.91917E-05 -0.15084E-04 3280 0.213E-02
2007
+ 8 F= -.38361659E+03 E0= -.38361662E+03 d E =-.661719E-01
2008
+ trial-energy change: -0.066172 1 .order -0.066124 -0.080146 -0.052101
2009
+ step: 3.7971(harm= 3.7971) dis= 0.03570 next Energy= -383.664937 (dE=-0.115E+00)
2010
+ bond charge predicted
2011
+ N E dE d eps ncg rms rms(c)
2012
+ DAV: 1 -0.383666052359E+03 -0.49470E-01 -0.23319E+00 5074 0.267E+00 0.295E-01
2013
+ DAV: 2 -0.383667741038E+03 -0.16887E-02 -0.94543E-02 5726 0.577E-01 0.153E-01
2014
+ DAV: 3 -0.383666741274E+03 0.99976E-03 -0.53768E-03 5687 0.115E-01 0.602E-02
2015
+ DAV: 4 -0.383666783884E+03 -0.42610E-04 -0.56244E-04 5488 0.395E-02
2016
+ 9 F= -.38366678E+03 E0= -.38366675E+03 d E =-.116365E+00
2017
+ curvature: -2.14 expect dE=-0.616E-01 dE for cont linesearch -0.813E-04
2018
+ trial: gam= 0.44549 g(F)= 0.289E-01 g(S)= 0.000E+00 ort = 0.161E-02 (trialstep = 0.182E+01)
2019
+ search vector abs. value= 0.438E-01
2020
+ bond charge predicted
2021
+ N E dE d eps ncg rms rms(c)
2022
+ DAV: 1 -0.383711764299E+03 -0.45023E-01 -0.57700E-01 5048 0.143E+00 0.142E-01
2023
+ DAV: 2 -0.383712326398E+03 -0.56210E-03 -0.16657E-02 5791 0.237E-01 0.789E-02
2024
+ DAV: 3 -0.383712307045E+03 0.19353E-04 -0.56648E-04 5784 0.389E-02
2025
+ 10 F= -.38371231E+03 E0= -.38371228E+03 d E =-.455232E-01
2026
+ trial-energy change: -0.045523 1 .order -0.045639 -0.053894 -0.037383
2027
+ step: 5.9484(harm= 5.9484) dis= 0.03684 next Energy= -383.754740 (dE=-0.880E-01)
2028
+ bond charge predicted
2029
+ N E dE d eps ncg rms rms(c)
2030
+ DAV: 1 -0.383750248335E+03 -0.37922E-01 -0.29637E+00 5017 0.324E+00 0.319E-01
2031
+ DAV: 2 -0.383753297124E+03 -0.30488E-02 -0.85540E-02 5807 0.539E-01 0.177E-01
2032
+ DAV: 3 -0.383753229901E+03 0.67224E-04 -0.28766E-03 5848 0.880E-02 0.874E-02
2033
+ DAV: 4 -0.383753292555E+03 -0.62655E-04 -0.35895E-04 5048 0.317E-02
2034
+ 11 F= -.38375329E+03 E0= -.38375324E+03 d E =-.865087E-01
2035
+ curvature: -4.40 expect dE=-0.938E-01 dE for cont linesearch -0.132E-04
2036
+ trial: gam= 0.81786 g(F)= 0.213E-01 g(S)= 0.000E+00 ort =-0.363E-03 (trialstep = 0.232E+01)
2037
+ search vector abs. value= 0.500E-01
2038
+ bond charge predicted
2039
+ N E dE d eps ncg rms rms(c)
2040
+ DAV: 1 -0.383782444767E+03 -0.29215E-01 -0.12768E+00 5040 0.203E+00 0.218E-01
2041
+ DAV: 2 -0.383782997115E+03 -0.55235E-03 -0.53853E-02 5686 0.420E-01 0.108E-01
2042
+ DAV: 3 -0.383782776095E+03 0.22102E-03 -0.19648E-03 5912 0.734E-02 0.572E-02
2043
+ DAV: 4 -0.383782779155E+03 -0.30603E-05 -0.32220E-04 4912 0.276E-02
2044
+ 12 F= -.38378278E+03 E0= -.38378267E+03 d E =-.294866E-01
2045
+ trial-energy change: -0.029487 1 .order -0.029274 -0.048697 -0.009851
2046
+ step: 2.9057(harm= 2.9057) dis= 0.01794 next Energy= -383.783815 (dE=-0.305E-01)
2047
+ bond charge predicted
2048
+ N E dE d eps ncg rms rms(c)
2049
+ DAV: 1 -0.383784137714E+03 -0.13616E-02 -0.83152E-02 5137 0.517E-01 0.586E-02
2050
+ DAV: 2 -0.383784165927E+03 -0.28213E-04 -0.35762E-03 5670 0.108E-01 0.295E-02
2051
+ DAV: 3 -0.383784152967E+03 0.12960E-04 -0.11790E-04 3487 0.193E-02
2052
+ 13 F= -.38378415E+03 E0= -.38378401E+03 d E =-.308604E-01
2053
+ curvature: -3.46 expect dE=-0.172E-01 dE for cont linesearch -0.186E-04
2054
+ trial: gam= 0.18807 g(F)= 0.498E-02 g(S)= 0.000E+00 ort = 0.519E-03 (trialstep = 0.244E+01)
2055
+ search vector abs. value= 0.695E-02
2056
+ bond charge predicted
2057
+ N E dE d eps ncg rms rms(c)
2058
+ DAV: 1 -0.383794395472E+03 -0.10230E-01 -0.17503E-01 5044 0.766E-01 0.775E-02
2059
+ DAV: 2 -0.383794579198E+03 -0.18373E-03 -0.38848E-03 6032 0.117E-01 0.460E-02
2060
+ DAV: 3 -0.383794551376E+03 0.27822E-04 -0.18670E-04 3608 0.228E-02
2061
+ 14 F= -.38379455E+03 E0= -.38379440E+03 d E =-.103984E-01
2062
+ trial-energy change: -0.010398 1 .order -0.010337 -0.012374 -0.008299
2063
+ step: 7.3947(harm= 7.3947) dis= 0.01987 next Energy= -383.802939 (dE=-0.188E-01)
2064
+ bond charge predicted
2065
+ N E dE d eps ncg rms rms(c)
2066
+ DAV: 1 -0.383802779060E+03 -0.81999E-02 -0.72628E-01 5034 0.156E+00 0.156E-01
2067
+ DAV: 2 -0.383803581611E+03 -0.80255E-03 -0.16130E-02 6031 0.238E-01 0.928E-02
2068
+ DAV: 3 -0.383803484373E+03 0.97238E-04 -0.81976E-04 5736 0.458E-02
2069
+ 15 F= -.38380348E+03 E0= -.38380336E+03 d E =-.193314E-01
2070
+ curvature: -5.05 expect dE=-0.236E-01 dE for cont linesearch -0.312E-04
2071
+ trial: gam= 0.92543 g(F)= 0.467E-02 g(S)= 0.000E+00 ort = 0.207E-03 (trialstep = 0.216E+01)
2072
+ search vector abs. value= 0.110E-01
2073
+ bond charge predicted
2074
+ N E dE d eps ncg rms rms(c)
2075
+ DAV: 1 -0.383811094082E+03 -0.75125E-02 -0.21661E-01 5052 0.856E-01 0.952E-02
2076
+ DAV: 2 -0.383811252465E+03 -0.15838E-03 -0.52796E-03 6000 0.135E-01 0.559E-02
2077
+ DAV: 3 -0.383811210067E+03 0.42399E-04 -0.41825E-04 5287 0.317E-02
2078
+ 16 F= -.38381121E+03 E0= -.38381109E+03 d E =-.772569E-02
2079
+ trial-energy change: -0.007726 1 .order -0.007652 -0.010517 -0.004788
2080
+ step: 3.9730(harm= 3.9730) dis= 0.02117 next Energy= -383.813137 (dE=-0.965E-02)
2081
+ bond charge predicted
2082
+ N E dE d eps ncg rms rms(c)
2083
+ DAV: 1 -0.383813041415E+03 -0.17890E-02 -0.15258E-01 5071 0.718E-01 0.781E-02
2084
+ DAV: 2 -0.383813193613E+03 -0.15220E-03 -0.36715E-03 6016 0.113E-01 0.464E-02
2085
+ DAV: 3 -0.383813167494E+03 0.26119E-04 -0.24036E-04 3887 0.253E-02
2086
+ 17 F= -.38381317E+03 E0= -.38381305E+03 d E =-.968312E-02
2087
+ curvature: -4.50 expect dE=-0.843E-02 dE for cont linesearch -0.239E-05
2088
+ trial: gam= 0.47932 g(F)= 0.188E-02 g(S)= 0.000E+00 ort =-0.765E-04 (trialstep = 0.253E+01)
2089
+ search vector abs. value= 0.433E-02
2090
+ bond charge predicted
2091
+ N E dE d eps ncg rms rms(c)
2092
+ DAV: 1 -0.383816210791E+03 -0.30172E-02 -0.12259E-01 5054 0.638E-01 0.724E-02
2093
+ DAV: 2 -0.383816284894E+03 -0.74104E-04 -0.44695E-03 5784 0.120E-01 0.395E-02
2094
+ DAV: 3 -0.383816266509E+03 0.18385E-04 -0.14904E-04 3487 0.217E-02
2095
+ 18 F= -.38381627E+03 E0= -.38381618E+03 d E =-.309902E-02
2096
+ trial-energy change: -0.003099 1 .order -0.003095 -0.004646 -0.001545
2097
+ step: 3.7843(harm= 3.7843) dis= 0.01161 next Energy= -383.816647 (dE=-0.348E-02)
2098
+ reached required accuracy - stopping structural energy minimisation
2099
+ writing wavefunctions
2100
+ * fix calc kpoints:50, in_plane:1.00, vertical:1.04
2101
+ running on 8 total cores
2102
+ distrk: each k-point on 8 cores, 1 groups
2103
+ distr: one band on 8 cores, 1 groups
2104
+ using from now: INCAR
2105
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
2106
+
2107
+ POSCAR found type information on POSCAR Al
2108
+ POSCAR found : 1 types and 104 ions
2109
+ scaLAPACK will be used
2110
+
2111
+ -----------------------------------------------------------------------------
2112
+ | |
2113
+ | W W AA RRRRR N N II N N GGGG !!! |
2114
+ | W W A A R R NN N II NN N G G !!! |
2115
+ | W W A A R R N N N II N N N G !!! |
2116
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
2117
+ | WW WW A A R R N NN II N NN G G |
2118
+ | W W A A R R N N II N N GGGG !!! |
2119
+ | |
2120
+ | For optimal performance we recommend to set |
2121
+ | NCORE= 4 - approx SQRT( number of cores) |
2122
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
2123
+ | This setting can greatly improve the performance of VASP for DFT. |
2124
+ | The default, NCORE=1 might be grossly inefficient |
2125
+ | on modern multi-core architectures or massively parallel machines. |
2126
+ | Do your own testing !!!! |
2127
+ | Unfortunately you need to use the default for GW and RPA calculations. |
2128
+ | (for HF NCORE is supported but not extensively tested yet) |
2129
+ | |
2130
+ -----------------------------------------------------------------------------
2131
+
2132
+ LDA part: xc-table for Pade appr. of Perdew
2133
+ generate k-points for: 5 5 3
2134
+ found WAVECAR, reading the header
2135
+ POSCAR, INCAR and KPOINTS ok, starting setup
2136
+ FFT: planning ...
2137
+ reading WAVECAR
2138
+ the WAVECAR file was read successfully
2139
+ initial charge from wavefunction
2140
+ entering main loop
2141
+ N E dE d eps ncg rms rms(c)
2142
+ DAV: 1 -0.383763390295E+03 -0.38376E+03 -0.22117E-04 3534 0.356E-02 0.604E-02
2143
+ DAV: 2 -0.383763272784E+03 0.11751E-03 -0.42190E-04 4863 0.314E-02 0.327E-02
2144
+ DAV: 3 -0.383763255319E+03 0.17464E-04 -0.99936E-05 2802 0.151E-02
2145
+ 1 F= -.38376326E+03 E0= -.38376326E+03 d E =0.000000E+00
2146
+ writing wavefunctions
2147
+ "102_098"
2148
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
2149
+ * relax calc kpoints:50, in_plane:1.02, vertical:0.98
2150
+ running on 8 total cores
2151
+ distrk: each k-point on 8 cores, 1 groups
2152
+ distr: one band on 8 cores, 1 groups
2153
+ using from now: INCAR
2154
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
2155
+
2156
+ POSCAR found : 1 types and 104 ions
2157
+ scaLAPACK will be used
2158
+
2159
+ -----------------------------------------------------------------------------
2160
+ | |
2161
+ | W W AA RRRRR N N II N N GGGG !!! |
2162
+ | W W A A R R NN N II NN N G G !!! |
2163
+ | W W A A R R N N N II N N N G !!! |
2164
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
2165
+ | WW WW A A R R N NN II N NN G G |
2166
+ | W W A A R R N N II N N GGGG !!! |
2167
+ | |
2168
+ | For optimal performance we recommend to set |
2169
+ | NCORE= 4 - approx SQRT( number of cores) |
2170
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
2171
+ | This setting can greatly improve the performance of VASP for DFT. |
2172
+ | The default, NCORE=1 might be grossly inefficient |
2173
+ | on modern multi-core architectures or massively parallel machines. |
2174
+ | Do your own testing !!!! |
2175
+ | Unfortunately you need to use the default for GW and RPA calculations. |
2176
+ | (for HF NCORE is supported but not extensively tested yet) |
2177
+ | |
2178
+ -----------------------------------------------------------------------------
2179
+
2180
+ LDA part: xc-table for Pade appr. of Perdew
2181
+ generate k-points for: 5 5 3
2182
+ found WAVECAR, reading the header
2183
+ WAVECAR: different cutoff or change in lattice found
2184
+ POSCAR, INCAR and KPOINTS ok, starting setup
2185
+ FFT: planning ...
2186
+ reading WAVECAR
2187
+ the WAVECAR file was read successfully
2188
+ WARNING: dimensions on CHGCAR file are different
2189
+ entering main loop
2190
+ N E dE d eps ncg rms rms(c)
2191
+ DAV: 1 -0.370983037110E+03 -0.37098E+03 -0.24280E+02 5533 0.272E+01 0.108E+01
2192
+ DAV: 2 -0.369677038722E+03 0.13060E+01 -0.10624E+01 5718 0.570E+00 0.664E+00
2193
+ DAV: 3 -0.368682480809E+03 0.99456E+00 -0.20815E+00 5751 0.203E+00 0.149E+00
2194
+ DAV: 4 -0.368618744100E+03 0.63737E-01 -0.12299E-01 5862 0.583E-01 0.505E-01
2195
+ DAV: 5 -0.368606589416E+03 0.12155E-01 -0.28156E-02 5864 0.246E-01 0.120E-01
2196
+ DAV: 6 -0.368606361550E+03 0.22787E-03 -0.41579E-03 5760 0.975E-02 0.378E-02
2197
+ DAV: 7 -0.368606376286E+03 -0.14736E-04 -0.20557E-04 3696 0.260E-02
2198
+ 1 F= -.36860638E+03 E0= -.36860620E+03 d E =-.368606E+03
2199
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
2200
+ trial: gam= 0.00000 g(F)= 0.380E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
2201
+ search vector abs. value= 0.380E+02
2202
+ bond charge predicted
2203
+ N E dE d eps ncg rms rms(c)
2204
+ DAV: 1 -0.380117368079E+03 -0.11511E+02 -0.27965E+02 5234 0.291E+01 0.395E+00
2205
+ DAV: 2 -0.380481608720E+03 -0.36424E+00 -0.25292E+01 5552 0.854E+00 0.229E+00
2206
+ DAV: 3 -0.380274027548E+03 0.20758E+00 -0.14803E+00 5792 0.191E+00 0.104E+00
2207
+ DAV: 4 -0.380242800344E+03 0.31227E-01 -0.18794E-01 5712 0.671E-01 0.355E-01
2208
+ DAV: 5 -0.380244116531E+03 -0.13162E-02 -0.15548E-02 5840 0.214E-01 0.138E-01
2209
+ DAV: 6 -0.380244062502E+03 0.54029E-04 -0.22401E-03 5687 0.731E-02 0.347E-02
2210
+ DAV: 7 -0.380244066149E+03 -0.36466E-05 -0.12284E-04 3349 0.224E-02
2211
+ 2 F= -.38024407E+03 E0= -.38024397E+03 d E =-.116377E+02
2212
+ trial-energy change: -11.637690 1 .order -16.588242 -37.963430 4.786945
2213
+ step: 0.7620(harm= 0.8880) dis= 0.22557 next Energy= -380.880361 (dE=-0.123E+02)
2214
+ bond charge predicted
2215
+ N E dE d eps ncg rms rms(c)
2216
+ DAV: 1 -0.380795941505E+03 -0.55188E+00 -0.15626E+01 5119 0.657E+00 0.981E-01
2217
+ DAV: 2 -0.380762065950E+03 0.33876E-01 -0.91183E-01 5477 0.167E+00 0.459E-01
2218
+ DAV: 3 -0.380752098431E+03 0.99675E-02 -0.48914E-02 5784 0.355E-01 0.198E-01
2219
+ DAV: 4 -0.380751227804E+03 0.87063E-03 -0.83908E-03 5664 0.133E-01 0.650E-02
2220
+ DAV: 5 -0.380751269478E+03 -0.41674E-04 -0.72309E-04 5592 0.447E-02
2221
+ 3 F= -.38075127E+03 E0= -.38075113E+03 d E =-.121449E+02
2222
+ curvature: 0.12 expect dE= 0.136E+00 dE for cont linesearch 0.208E-02
2223
+ ZBRENT: interpolating
2224
+ opt : 0.7967 next Energy= -380.765459 (dE=-0.122E+02)
2225
+ bond charge predicted
2226
+ N E dE d eps ncg rms rms(c)
2227
+ DAV: 1 -0.380763465065E+03 -0.12237E-01 -0.33509E-01 5133 0.976E-01 0.131E-01
2228
+ DAV: 2 -0.380763186889E+03 0.27818E-03 -0.19295E-02 5488 0.243E-01 0.683E-02
2229
+ DAV: 3 -0.380762954958E+03 0.23193E-03 -0.92247E-04 5735 0.486E-02 0.283E-02
2230
+ DAV: 4 -0.380762934297E+03 0.20661E-04 -0.14777E-04 3024 0.188E-02
2231
+ 4 F= -.38076293E+03 E0= -.38076288E+03 d E =-.121566E+02
2232
+ curvature: -0.81 expect dE=-0.952E+00 dE for cont linesearch -0.343E-03
2233
+ trial: gam= 0.03445 g(F)= 0.118E+01 g(S)= 0.000E+00 ort =-0.127E+00 (trialstep = 0.959E+00)
2234
+ search vector abs. value= 0.122E+01
2235
+ bond charge predicted
2236
+ N E dE d eps ncg rms rms(c)
2237
+ DAV: 1 -0.381625244026E+03 -0.86229E+00 -0.71704E+00 5268 0.471E+00 0.654E-01
2238
+ DAV: 2 -0.381610262914E+03 0.14981E-01 -0.52322E-01 5518 0.127E+00 0.294E-01
2239
+ DAV: 3 -0.381607739275E+03 0.25236E-02 -0.19997E-02 5879 0.239E-01 0.152E-01
2240
+ DAV: 4 -0.381607102303E+03 0.63697E-03 -0.33898E-03 5695 0.866E-02 0.458E-02
2241
+ DAV: 5 -0.381607117060E+03 -0.14757E-04 -0.46021E-04 5406 0.350E-02
2242
+ 5 F= -.38160712E+03 E0= -.38160689E+03 d E =-.844183E+00
2243
+ trial-energy change: -0.844183 1 .order -0.851354 -1.128629 -0.574079
2244
+ step: 2.1630(harm= 1.9525) dis= 0.07109 next Energy= -381.953102 (dE=-0.119E+01)
2245
+ bond charge predicted
2246
+ N E dE d eps ncg rms rms(c)
2247
+ DAV: 1 -0.381959592269E+03 -0.35249E+00 -0.11164E+01 5247 0.587E+00 0.792E-01
2248
+ DAV: 2 -0.381940118597E+03 0.19474E-01 -0.78608E-01 5509 0.157E+00 0.349E-01
2249
+ DAV: 3 -0.381936961302E+03 0.31573E-02 -0.29909E-02 5934 0.292E-01 0.183E-01
2250
+ DAV: 4 -0.381936178089E+03 0.78321E-03 -0.46631E-03 5727 0.103E-01 0.576E-02
2251
+ DAV: 5 -0.381936208958E+03 -0.30869E-04 -0.66726E-04 5559 0.421E-02
2252
+ 6 F= -.38193621E+03 E0= -.38193641E+03 d E =-.117327E+01
2253
+ curvature: -0.96 expect dE=-0.152E+00 dE for cont linesearch -0.120E-02
2254
+ ZBRENT: interpolating
2255
+ opt : 2.0897 next Energy= -381.937634 (dE=-0.117E+01)
2256
+ bond charge predicted
2257
+ N E dE d eps ncg rms rms(c)
2258
+ DAV: 1 -0.381937688447E+03 -0.15104E-02 -0.39308E-02 5327 0.349E-01 0.445E-02
2259
+ DAV: 2 -0.381937621232E+03 0.67215E-04 -0.25877E-03 5566 0.903E-02 0.188E-02
2260
+ DAV: 3 -0.381937609466E+03 0.11766E-04 -0.85223E-05 3036 0.163E-02
2261
+ 7 F= -.38193761E+03 E0= -.38193783E+03 d E =-.117468E+01
2262
+ curvature: -1.15 expect dE=-0.169E+00 dE for cont linesearch -0.655E-06
2263
+ trial: gam= 0.12541 g(F)= 0.147E+00 g(S)= 0.000E+00 ort =-0.833E-03 (trialstep = 0.119E+01)
2264
+ search vector abs. value= 0.166E+00
2265
+ bond charge predicted
2266
+ N E dE d eps ncg rms rms(c)
2267
+ DAV: 1 -0.382080666625E+03 -0.14305E+00 -0.13790E+00 5107 0.205E+00 0.249E-01
2268
+ DAV: 2 -0.382080075343E+03 0.59128E-03 -0.57450E-02 5632 0.447E-01 0.123E-01
2269
+ DAV: 3 -0.382079337998E+03 0.73734E-03 -0.37963E-03 5653 0.948E-02 0.476E-02
2270
+ DAV: 4 -0.382079344122E+03 -0.61239E-05 -0.36263E-04 4624 0.317E-02
2271
+ 8 F= -.38207934E+03 E0= -.38207951E+03 d E =-.141735E+00
2272
+ trial-energy change: -0.141735 1 .order -0.141735 -0.174218 -0.109252
2273
+ step: 3.1789(harm= 3.1789) dis= 0.03111 next Energy= -382.171207 (dE=-0.234E+00)
2274
+ bond charge predicted
2275
+ N E dE d eps ncg rms rms(c)
2276
+ DAV: 1 -0.382174972670E+03 -0.95635E-01 -0.39083E+00 5090 0.344E+00 0.424E-01
2277
+ DAV: 2 -0.382173409962E+03 0.15627E-02 -0.16144E-01 5639 0.752E-01 0.212E-01
2278
+ DAV: 3 -0.382171248135E+03 0.21618E-02 -0.11125E-02 5640 0.162E-01 0.800E-02
2279
+ DAV: 4 -0.382171297935E+03 -0.49800E-04 -0.10701E-03 5856 0.537E-02 0.370E-02
2280
+ DAV: 5 -0.382171308740E+03 -0.10805E-04 -0.53145E-05 2999 0.127E-02
2281
+ 9 F= -.38217131E+03 E0= -.38217146E+03 d E =-.233699E+00
2282
+ curvature: -1.80 expect dE=-0.143E+00 dE for cont linesearch -0.194E-07
2283
+ trial: gam= 0.52611 g(F)= 0.796E-01 g(S)= 0.000E+00 ort = 0.424E-04 (trialstep = 0.158E+01)
2284
+ search vector abs. value= 0.126E+00
2285
+ bond charge predicted
2286
+ N E dE d eps ncg rms rms(c)
2287
+ DAV: 1 -0.382278300184E+03 -0.10700E+00 -0.12012E+00 5016 0.209E+00 0.208E-01
2288
+ DAV: 2 -0.382278894951E+03 -0.59477E-03 -0.26636E-02 5863 0.302E-01 0.118E-01
2289
+ DAV: 3 -0.382278868159E+03 0.26792E-04 -0.10511E-03 5848 0.526E-02 0.555E-02
2290
+ DAV: 4 -0.382278887353E+03 -0.19194E-04 -0.11710E-04 3160 0.186E-02
2291
+ 10 F= -.38227889E+03 E0= -.38227895E+03 d E =-.107579E+00
2292
+ trial-energy change: -0.107579 1 .order -0.107958 -0.126098 -0.089818
2293
+ step: 5.5058(harm= 5.5058) dis= 0.06302 next Energy= -382.390444 (dE=-0.219E+00)
2294
+ bond charge predicted
2295
+ N E dE d eps ncg rms rms(c)
2296
+ DAV: 1 -0.382391944875E+03 -0.11308E+00 -0.73667E+00 5016 0.518E+00 0.525E-01
2297
+ DAV: 2 -0.382395665104E+03 -0.37202E-02 -0.16422E-01 5863 0.747E-01 0.297E-01
2298
+ DAV: 3 -0.382395499740E+03 0.16536E-03 -0.66953E-03 5872 0.133E-01 0.135E-01
2299
+ DAV: 4 -0.382395643209E+03 -0.14347E-03 -0.80380E-04 5880 0.470E-02 0.326E-02
2300
+ DAV: 5 -0.382395647480E+03 -0.42715E-05 -0.65509E-05 3088 0.147E-02
2301
+ 11 F= -.38239565E+03 E0= -.38239567E+03 d E =-.224339E+00
2302
+ curvature: -4.34 expect dE=-0.269E+00 dE for cont linesearch -0.358E-03
2303
+ trial: gam= 0.80112 g(F)= 0.619E-01 g(S)= 0.000E+00 ort = 0.322E-02 (trialstep = 0.201E+01)
2304
+ search vector abs. value= 0.148E+00
2305
+ bond charge predicted
2306
+ N E dE d eps ncg rms rms(c)
2307
+ DAV: 1 -0.382478896706E+03 -0.83253E-01 -0.29052E+00 5058 0.306E+00 0.344E-01
2308
+ DAV: 2 -0.382478193226E+03 0.70348E-03 -0.11710E-01 5687 0.620E-01 0.168E-01
2309
+ DAV: 3 -0.382477557656E+03 0.63557E-03 -0.49840E-03 5816 0.114E-01 0.842E-02
2310
+ DAV: 4 -0.382477565151E+03 -0.74947E-05 -0.66668E-04 5680 0.402E-02
2311
+ 12 F= -.38247757E+03 E0= -.38247756E+03 d E =-.819177E-01
2312
+ trial-energy change: -0.081918 1 .order -0.082218 -0.129920 -0.034515
2313
+ step: 2.7425(harm= 2.7425) dis= 0.03306 next Energy= -382.484109 (dE=-0.885E-01)
2314
+ bond charge predicted
2315
+ N E dE d eps ncg rms rms(c)
2316
+ DAV: 1 -0.382484020460E+03 -0.64628E-02 -0.38260E-01 5080 0.111E+00 0.129E-01
2317
+ DAV: 2 -0.382484000833E+03 0.19627E-04 -0.15473E-02 5710 0.225E-01 0.647E-02
2318
+ DAV: 3 -0.382483920145E+03 0.80687E-04 -0.65363E-04 5760 0.413E-02
2319
+ 13 F= -.38248392E+03 E0= -.38248397E+03 d E =-.882727E-01
2320
+ curvature: -3.14 expect dE=-0.341E-01 dE for cont linesearch -0.683E-06
2321
+ trial: gam= 0.21952 g(F)= 0.109E-01 g(S)= 0.000E+00 ort = 0.179E-03 (trialstep = 0.216E+01)
2322
+ search vector abs. value= 0.181E-01
2323
+ bond charge predicted
2324
+ N E dE d eps ncg rms rms(c)
2325
+ DAV: 1 -0.382503097534E+03 -0.19097E-01 -0.37641E-01 5052 0.111E+00 0.119E-01
2326
+ DAV: 2 -0.382503443223E+03 -0.34569E-03 -0.97997E-03 5879 0.183E-01 0.679E-02
2327
+ DAV: 3 -0.382503366881E+03 0.76343E-04 -0.48829E-04 5623 0.354E-02
2328
+ 14 F= -.38250337E+03 E0= -.38250349E+03 d E =-.194467E-01
2329
+ trial-energy change: -0.019447 1 .order -0.019394 -0.023568 -0.015220
2330
+ step: 6.0973(harm= 6.0973) dis= 0.02591 next Energy= -382.517190 (dE=-0.333E-01)
2331
+ bond charge predicted
2332
+ N E dE d eps ncg rms rms(c)
2333
+ DAV: 1 -0.382516911903E+03 -0.13469E-01 -0.12477E+00 5018 0.202E+00 0.216E-01
2334
+ DAV: 2 -0.382517800650E+03 -0.88875E-03 -0.32435E-02 5879 0.332E-01 0.120E-01
2335
+ DAV: 3 -0.382517576726E+03 0.22392E-03 -0.15793E-03 5751 0.633E-02 0.496E-02
2336
+ DAV: 4 -0.382517606914E+03 -0.30189E-04 -0.13520E-04 3264 0.206E-02
2337
+ 15 F= -.38251761E+03 E0= -.38251747E+03 d E =-.336868E-01
2338
+ curvature: -5.05 expect dE=-0.541E-01 dE for cont linesearch -0.767E-04
2339
+ trial: gam= 0.91100 g(F)= 0.107E-01 g(S)= 0.000E+00 ort = 0.524E-03 (trialstep = 0.200E+01)
2340
+ search vector abs. value= 0.267E-01
2341
+ bond charge predicted
2342
+ N E dE d eps ncg rms rms(c)
2343
+ DAV: 1 -0.382533534308E+03 -0.15958E-01 -0.47344E-01 5052 0.125E+00 0.137E-01
2344
+ DAV: 2 -0.382533787834E+03 -0.25353E-03 -0.13360E-02 5912 0.212E-01 0.762E-02
2345
+ DAV: 3 -0.382533700048E+03 0.87786E-04 -0.74046E-04 5758 0.429E-02
2346
+ 16 F= -.38253370E+03 E0= -.38253353E+03 d E =-.160931E-01
2347
+ trial-energy change: -0.016093 1 .order -0.016126 -0.022352 -0.009901
2348
+ step: 3.5851(harm= 3.5851) dis= 0.02070 next Energy= -382.537670 (dE=-0.201E-01)
2349
+ bond charge predicted
2350
+ N E dE d eps ncg rms rms(c)
2351
+ DAV: 1 -0.382537259932E+03 -0.34721E-02 -0.30082E-01 5054 0.995E-01 0.116E-01
2352
+ DAV: 2 -0.382537459278E+03 -0.19935E-03 -0.84647E-03 5904 0.169E-01 0.660E-02
2353
+ DAV: 3 -0.382537412182E+03 0.47096E-04 -0.47121E-04 5638 0.344E-02
2354
+ 17 F= -.38253741E+03 E0= -.38253723E+03 d E =-.198053E-01
2355
+ curvature: -4.27 expect dE=-0.215E-01 dE for cont linesearch -0.241E-04
2356
+ trial: gam= 0.56455 g(F)= 0.504E-02 g(S)= 0.000E+00 ort =-0.388E-03 (trialstep = 0.231E+01)
2357
+ search vector abs. value= 0.131E-01
2358
+ bond charge predicted
2359
+ N E dE d eps ncg rms rms(c)
2360
+ DAV: 1 -0.382544960447E+03 -0.75012E-02 -0.33536E-01 5054 0.104E+00 0.128E-01
2361
+ DAV: 2 -0.382545008252E+03 -0.47805E-04 -0.12114E-02 5863 0.201E-01 0.681E-02
2362
+ DAV: 3 -0.382544921597E+03 0.86655E-04 -0.60206E-04 5728 0.388E-02
2363
+ 18 F= -.38254492E+03 E0= -.38254470E+03 d E =-.750941E-02
2364
+ trial-energy change: -0.007509 1 .order -0.007551 -0.011168 -0.003934
2365
+ step: 3.5733(harm= 3.5733) dis= 0.02090 next Energy= -382.546032 (dE=-0.862E-02)
2366
+ bond charge predicted
2367
+ N E dE d eps ncg rms rms(c)
2368
+ DAV: 1 -0.382545939840E+03 -0.93159E-03 -0.98944E-02 5065 0.563E-01 0.736E-02
2369
+ DAV: 2 -0.382545971841E+03 -0.32001E-04 -0.35050E-03 5872 0.108E-01 0.407E-02
2370
+ DAV: 3 -0.382545948210E+03 0.23631E-04 -0.15853E-04 3399 0.211E-02
2371
+ 19 F= -.38254595E+03 E0= -.38254577E+03 d E =-.853603E-02
2372
+ curvature: -4.85 expect dE=-0.987E-02 dE for cont linesearch -0.156E-05
2373
+ trial: gam= 0.33541 g(F)= 0.203E-02 g(S)= 0.000E+00 ort =-0.649E-04 (trialstep = 0.257E+01)
2374
+ search vector abs. value= 0.346E-02
2375
+ bond charge predicted
2376
+ N E dE d eps ncg rms rms(c)
2377
+ DAV: 1 -0.382548850769E+03 -0.28789E-02 -0.11248E-01 5038 0.601E-01 0.730E-02
2378
+ DAV: 2 -0.382548876035E+03 -0.25266E-04 -0.33318E-03 5856 0.107E-01 0.419E-02
2379
+ DAV: 3 -0.382548825541E+03 0.50494E-04 -0.20697E-04 3543 0.233E-02
2380
+ 20 F= -.38254883E+03 E0= -.38254871E+03 d E =-.287733E-02
2381
+ trial-energy change: -0.002877 1 .order -0.002882 -0.005162 -0.000602
2382
+ step: 2.9054(harm= 2.9054) dis= 0.00470 next Energy= -382.548870 (dE=-0.292E-02)
2383
+ reached required accuracy - stopping structural energy minimisation
2384
+ writing wavefunctions
2385
+ * fix calc kpoints:50, in_plane:1.02, vertical:0.98
2386
+ running on 8 total cores
2387
+ distrk: each k-point on 8 cores, 1 groups
2388
+ distr: one band on 8 cores, 1 groups
2389
+ using from now: INCAR
2390
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
2391
+
2392
+ POSCAR found type information on POSCAR Al
2393
+ POSCAR found : 1 types and 104 ions
2394
+ scaLAPACK will be used
2395
+
2396
+ -----------------------------------------------------------------------------
2397
+ | |
2398
+ | W W AA RRRRR N N II N N GGGG !!! |
2399
+ | W W A A R R NN N II NN N G G !!! |
2400
+ | W W A A R R N N N II N N N G !!! |
2401
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
2402
+ | WW WW A A R R N NN II N NN G G |
2403
+ | W W A A R R N N II N N GGGG !!! |
2404
+ | |
2405
+ | For optimal performance we recommend to set |
2406
+ | NCORE= 4 - approx SQRT( number of cores) |
2407
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
2408
+ | This setting can greatly improve the performance of VASP for DFT. |
2409
+ | The default, NCORE=1 might be grossly inefficient |
2410
+ | on modern multi-core architectures or massively parallel machines. |
2411
+ | Do your own testing !!!! |
2412
+ | Unfortunately you need to use the default for GW and RPA calculations. |
2413
+ | (for HF NCORE is supported but not extensively tested yet) |
2414
+ | |
2415
+ -----------------------------------------------------------------------------
2416
+
2417
+ LDA part: xc-table for Pade appr. of Perdew
2418
+ generate k-points for: 5 5 3
2419
+ found WAVECAR, reading the header
2420
+ POSCAR, INCAR and KPOINTS ok, starting setup
2421
+ FFT: planning ...
2422
+ reading WAVECAR
2423
+ the WAVECAR file was read successfully
2424
+ initial charge from wavefunction
2425
+ entering main loop
2426
+ N E dE d eps ncg rms rms(c)
2427
+ DAV: 1 -0.382530042752E+03 -0.38253E+03 -0.20774E-04 3428 0.368E-02 0.590E-02
2428
+ DAV: 2 -0.382530033826E+03 0.89259E-05 -0.26801E-04 4189 0.248E-02
2429
+ 1 F= -.38253003E+03 E0= -.38253003E+03 d E =0.000000E+00
2430
+ writing wavefunctions
2431
+ "102_100"
2432
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
2433
+ * relax calc kpoints:50, in_plane:1.02, vertical:1.00
2434
+ running on 8 total cores
2435
+ distrk: each k-point on 8 cores, 1 groups
2436
+ distr: one band on 8 cores, 1 groups
2437
+ using from now: INCAR
2438
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
2439
+
2440
+ POSCAR found : 1 types and 104 ions
2441
+ scaLAPACK will be used
2442
+
2443
+ -----------------------------------------------------------------------------
2444
+ | |
2445
+ | W W AA RRRRR N N II N N GGGG !!! |
2446
+ | W W A A R R NN N II NN N G G !!! |
2447
+ | W W A A R R N N N II N N N G !!! |
2448
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
2449
+ | WW WW A A R R N NN II N NN G G |
2450
+ | W W A A R R N N II N N GGGG !!! |
2451
+ | |
2452
+ | For optimal performance we recommend to set |
2453
+ | NCORE= 4 - approx SQRT( number of cores) |
2454
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
2455
+ | This setting can greatly improve the performance of VASP for DFT. |
2456
+ | The default, NCORE=1 might be grossly inefficient |
2457
+ | on modern multi-core architectures or massively parallel machines. |
2458
+ | Do your own testing !!!! |
2459
+ | Unfortunately you need to use the default for GW and RPA calculations. |
2460
+ | (for HF NCORE is supported but not extensively tested yet) |
2461
+ | |
2462
+ -----------------------------------------------------------------------------
2463
+
2464
+ LDA part: xc-table for Pade appr. of Perdew
2465
+ generate k-points for: 5 5 3
2466
+ found WAVECAR, reading the header
2467
+ WAVECAR: different cutoff or change in lattice found
2468
+ POSCAR, INCAR and KPOINTS ok, starting setup
2469
+ FFT: planning ...
2470
+ reading WAVECAR
2471
+ the WAVECAR file was read successfully
2472
+ WARNING: dimensions on CHGCAR file are different
2473
+ entering main loop
2474
+ N E dE d eps ncg rms rms(c)
2475
+ DAV: 1 -0.373552412605E+03 -0.37355E+03 -0.28304E+02 5092 0.305E+01 0.105E+01
2476
+ DAV: 2 -0.372247590096E+03 0.13048E+01 -0.89940E+00 5791 0.539E+00 0.653E+00
2477
+ DAV: 3 -0.371261609867E+03 0.98598E+00 -0.18758E+00 5638 0.197E+00 0.133E+00
2478
+ DAV: 4 -0.371209020278E+03 0.52590E-01 -0.11595E-01 5904 0.565E-01 0.461E-01
2479
+ DAV: 5 -0.371198569532E+03 0.10451E-01 -0.25799E-02 5846 0.231E-01 0.112E-01
2480
+ DAV: 6 -0.371198419740E+03 0.14979E-03 -0.33352E-03 5792 0.874E-02 0.375E-02
2481
+ DAV: 7 -0.371198438507E+03 -0.18766E-04 -0.13055E-04 3176 0.203E-02
2482
+ 1 F= -.37119844E+03 E0= -.37119828E+03 d E =-.371198E+03
2483
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
2484
+ trial: gam= 0.00000 g(F)= 0.294E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
2485
+ search vector abs. value= 0.294E+02
2486
+ bond charge predicted
2487
+ N E dE d eps ncg rms rms(c)
2488
+ DAV: 1 -0.381410805942E+03 -0.10212E+02 -0.21773E+02 5164 0.256E+01 0.338E+00
2489
+ DAV: 2 -0.381755399888E+03 -0.34459E+00 -0.19382E+01 5545 0.738E+00 0.200E+00
2490
+ DAV: 3 -0.381586877576E+03 0.16852E+00 -0.10351E+00 5784 0.162E+00 0.982E-01
2491
+ DAV: 4 -0.381554705719E+03 0.32172E-01 -0.19173E-01 5687 0.650E-01 0.295E-01
2492
+ DAV: 5 -0.381555518569E+03 -0.81285E-03 -0.16902E-02 5712 0.221E-01 0.125E-01
2493
+ DAV: 6 -0.381555580330E+03 -0.61761E-04 -0.13625E-03 5784 0.612E-02 0.312E-02
2494
+ DAV: 7 -0.381555579467E+03 0.86306E-06 -0.13123E-04 3312 0.213E-02
2495
+ 2 F= -.38155558E+03 E0= -.38155581E+03 d E =-.103571E+02
2496
+ trial-energy change: -10.357141 1 .order -13.668572 -29.443244 2.106100
2497
+ step: 0.8553(harm= 0.9332) dis= 0.22342 next Energy= -381.717980 (dE=-0.105E+02)
2498
+ bond charge predicted
2499
+ N E dE d eps ncg rms rms(c)
2500
+ DAV: 1 -0.381688743285E+03 -0.13316E+00 -0.44831E+00 5121 0.351E+00 0.486E-01
2501
+ DAV: 2 -0.381683110435E+03 0.56329E-02 -0.24930E-01 5461 0.879E-01 0.241E-01
2502
+ DAV: 3 -0.381680212235E+03 0.28982E-02 -0.12879E-02 5840 0.180E-01 0.101E-01
2503
+ DAV: 4 -0.381680010636E+03 0.20160E-03 -0.21980E-03 5688 0.688E-02 0.336E-02
2504
+ DAV: 5 -0.381680022864E+03 -0.12228E-04 -0.16831E-04 3200 0.223E-02
2505
+ 3 F= -.38168002E+03 E0= -.38168002E+03 d E =-.104816E+02
2506
+ curvature: 0.17 expect dE= 0.145E+00 dE for cont linesearch 0.119E-02
2507
+ ZBRENT: interpolating
2508
+ opt : 0.8810 next Energy= -381.685850 (dE=-0.105E+02)
2509
+ bond charge predicted
2510
+ N E dE d eps ncg rms rms(c)
2511
+ DAV: 1 -0.381685500940E+03 -0.54903E-02 -0.14091E-01 5137 0.628E-01 0.827E-02
2512
+ DAV: 2 -0.381685403373E+03 0.97568E-04 -0.81409E-03 5455 0.158E-01 0.426E-02
2513
+ DAV: 3 -0.381685314028E+03 0.89345E-04 -0.37399E-04 5413 0.316E-02
2514
+ 4 F= -.38168531E+03 E0= -.38168535E+03 d E =-.104869E+02
2515
+ curvature: -0.83 expect dE=-0.724E+00 dE for cont linesearch -0.367E-04
2516
+ trial: gam= 0.03079 g(F)= 0.870E+00 g(S)= 0.000E+00 ort =-0.361E-01 (trialstep = 0.976E+00)
2517
+ search vector abs. value= 0.896E+00
2518
+ bond charge predicted
2519
+ N E dE d eps ncg rms rms(c)
2520
+ DAV: 1 -0.382346947842E+03 -0.66154E+00 -0.54356E+00 5220 0.408E+00 0.567E-01
2521
+ DAV: 2 -0.382336087182E+03 0.10861E-01 -0.40259E-01 5510 0.110E+00 0.255E-01
2522
+ DAV: 3 -0.382334109198E+03 0.19780E-02 -0.15008E-02 5862 0.211E-01 0.139E-01
2523
+ DAV: 4 -0.382333559159E+03 0.55004E-03 -0.30646E-03 5712 0.795E-02 0.391E-02
2524
+ DAV: 5 -0.382333569790E+03 -0.10631E-04 -0.27325E-04 4086 0.281E-02
2525
+ 5 F= -.38233357E+03 E0= -.38233338E+03 d E =-.648256E+00
2526
+ trial-energy change: -0.648256 1 .order -0.654979 -0.848567 -0.461391
2527
+ step: 2.5821(harm= 2.1395) dis= 0.07517 next Energy= -382.683140 (dE=-0.998E+00)
2528
+ bond charge predicted
2529
+ N E dE d eps ncg rms rms(c)
2530
+ DAV: 1 -0.382653112645E+03 -0.31955E+00 -0.14493E+01 5205 0.665E+00 0.881E-01
2531
+ DAV: 2 -0.382631961827E+03 0.21151E-01 -0.10098E+00 5534 0.177E+00 0.392E-01
2532
+ DAV: 3 -0.382627897668E+03 0.40642E-02 -0.37680E-02 5895 0.330E-01 0.211E-01
2533
+ DAV: 4 -0.382626820210E+03 0.10775E-02 -0.64538E-03 5679 0.118E-01 0.633E-02
2534
+ DAV: 5 -0.382626861746E+03 -0.41536E-04 -0.84562E-04 5629 0.473E-02
2535
+ 6 F= -.38262686E+03 E0= -.38262705E+03 d E =-.941548E+00
2536
+ curvature: -0.94 expect dE=-0.135E+00 dE for cont linesearch -0.925E-02
2537
+ ZBRENT: interpolating
2538
+ opt : 2.3163 next Energy= -382.639315 (dE=-0.954E+00)
2539
+ bond charge predicted
2540
+ N E dE d eps ncg rms rms(c)
2541
+ DAV: 1 -0.382641039096E+03 -0.14219E-01 -0.38793E-01 5215 0.108E+00 0.146E-01
2542
+ DAV: 2 -0.382640190519E+03 0.84858E-03 -0.26507E-02 5495 0.287E-01 0.607E-02
2543
+ DAV: 3 -0.382640085208E+03 0.10531E-03 -0.99415E-04 5847 0.548E-02 0.330E-02
2544
+ DAV: 4 -0.382640056586E+03 0.28622E-04 -0.15624E-04 3030 0.191E-02
2545
+ 7 F= -.38264006E+03 E0= -.38264006E+03 d E =-.954743E+00
2546
+ curvature: -1.27 expect dE=-0.143E+00 dE for cont linesearch -0.701E-04
2547
+ trial: gam= 0.13799 g(F)= 0.113E+00 g(S)= 0.000E+00 ort =-0.703E-02 (trialstep = 0.124E+01)
2548
+ search vector abs. value= 0.128E+00
2549
+ bond charge predicted
2550
+ N E dE d eps ncg rms rms(c)
2551
+ DAV: 1 -0.382753591476E+03 -0.11351E+00 -0.11795E+00 5080 0.188E+00 0.233E-01
2552
+ DAV: 2 -0.382752764745E+03 0.82673E-03 -0.52253E-02 5624 0.424E-01 0.111E-01
2553
+ DAV: 3 -0.382752177012E+03 0.58773E-03 -0.32216E-03 5703 0.894E-02 0.473E-02
2554
+ DAV: 4 -0.382752167307E+03 0.97050E-05 -0.39321E-04 5318 0.307E-02
2555
+ 8 F= -.38275217E+03 E0= -.38275227E+03 d E =-.112111E+00
2556
+ trial-energy change: -0.112111 1 .order -0.112470 -0.139021 -0.085919
2557
+ step: 3.2574(harm= 3.2574) dis= 0.03140 next Energy= -382.822036 (dE=-0.182E+00)
2558
+ bond charge predicted
2559
+ N E dE d eps ncg rms rms(c)
2560
+ DAV: 1 -0.382826065744E+03 -0.73889E-01 -0.30828E+00 5092 0.305E+00 0.372E-01
2561
+ DAV: 2 -0.382825385190E+03 0.68055E-03 -0.13018E-01 5640 0.675E-01 0.183E-01
2562
+ DAV: 3 -0.382823802147E+03 0.15830E-02 -0.88871E-03 5694 0.142E-01 0.690E-02
2563
+ DAV: 4 -0.382823856015E+03 -0.53868E-04 -0.73183E-04 5703 0.455E-02
2564
+ 9 F= -.38282386E+03 E0= -.38282394E+03 d E =-.183799E+00
2565
+ curvature: -1.86 expect dE=-0.928E-01 dE for cont linesearch -0.144E-04
2566
+ trial: gam= 0.40857 g(F)= 0.498E-01 g(S)= 0.000E+00 ort = 0.995E-03 (trialstep = 0.165E+01)
2567
+ search vector abs. value= 0.719E-01
2568
+ bond charge predicted
2569
+ N E dE d eps ncg rms rms(c)
2570
+ DAV: 1 -0.382893196664E+03 -0.69395E-01 -0.76746E-01 5022 0.166E+00 0.170E-01
2571
+ DAV: 2 -0.382893609805E+03 -0.41314E-03 -0.18901E-02 5856 0.254E-01 0.969E-02
2572
+ DAV: 3 -0.382893547114E+03 0.62691E-04 -0.85850E-04 5791 0.467E-02
2573
+ 10 F= -.38289355E+03 E0= -.38289356E+03 d E =-.696911E-01
2574
+ trial-energy change: -0.069691 1 .order -0.069737 -0.082656 -0.056817
2575
+ step: 5.2681(harm= 5.2681) dis= 0.04658 next Energy= -382.956061 (dE=-0.132E+00)
2576
+ bond charge predicted
2577
+ N E dE d eps ncg rms rms(c)
2578
+ DAV: 1 -0.382957229246E+03 -0.63619E-01 -0.37126E+00 5016 0.364E+00 0.377E-01
2579
+ DAV: 2 -0.382959380949E+03 -0.21517E-02 -0.91760E-02 5879 0.558E-01 0.215E-01
2580
+ DAV: 3 -0.382959142343E+03 0.23861E-03 -0.39788E-03 5776 0.101E-01 0.977E-02
2581
+ DAV: 4 -0.382959221128E+03 -0.78785E-04 -0.47513E-04 5591 0.361E-02
2582
+ 11 F= -.38295922E+03 E0= -.38295911E+03 d E =-.135365E+00
2583
+ curvature: -3.78 expect dE=-0.176E+00 dE for cont linesearch -0.244E-03
2584
+ trial: gam= 0.96577 g(F)= 0.468E-01 g(S)= 0.000E+00 ort = 0.216E-02 (trialstep = 0.145E+01)
2585
+ search vector abs. value= 0.118E+00
2586
+ bond charge predicted
2587
+ N E dE d eps ncg rms rms(c)
2588
+ DAV: 1 -0.383014022268E+03 -0.54880E-01 -0.11044E+00 5034 0.191E+00 0.209E-01
2589
+ DAV: 2 -0.383014184241E+03 -0.16197E-03 -0.44142E-02 5719 0.371E-01 0.104E-01
2590
+ DAV: 3 -0.383014040216E+03 0.14403E-03 -0.16255E-03 5864 0.681E-02 0.604E-02
2591
+ DAV: 4 -0.383014044074E+03 -0.38585E-05 -0.33023E-04 4654 0.276E-02
2592
+ 12 F= -.38301404E+03 E0= -.38301393E+03 d E =-.548229E-01
2593
+ trial-energy change: -0.054823 1 .order -0.055182 -0.070581 -0.039783
2594
+ step: 3.3123(harm= 3.3123) dis= 0.03638 next Energy= -383.040098 (dE=-0.809E-01)
2595
+ bond charge predicted
2596
+ N E dE d eps ncg rms rms(c)
2597
+ DAV: 1 -0.383042937262E+03 -0.28897E-01 -0.18672E+00 5026 0.248E+00 0.272E-01
2598
+ DAV: 2 -0.383042723547E+03 0.21372E-03 -0.72070E-02 5695 0.483E-01 0.136E-01
2599
+ DAV: 3 -0.383042489068E+03 0.23448E-03 -0.27798E-03 5872 0.873E-02 0.729E-02
2600
+ DAV: 4 -0.383042502381E+03 -0.13313E-04 -0.42077E-04 5582 0.314E-02
2601
+ 13 F= -.38304250E+03 E0= -.38304242E+03 d E =-.832813E-01
2602
+ curvature: -4.00 expect dE=-0.354E-01 dE for cont linesearch -0.182E-03
2603
+ ZBRENT: extrapolating
2604
+ opt : 3.4836 next Energy= -383.042701 (dE=-0.835E-01)
2605
+ bond charge predicted
2606
+ N E dE d eps ncg rms rms(c)
2607
+ DAV: 1 -0.383042678809E+03 -0.18974E-03 -0.15841E-02 5203 0.228E-01 0.269E-02
2608
+ DAV: 2 -0.383042695334E+03 -0.16525E-04 -0.56488E-04 5744 0.430E-02
2609
+ 14 F= -.38304270E+03 E0= -.38304263E+03 d E =-.834742E-01
2610
+ curvature: -4.37 expect dE=-0.431E-01 dE for cont linesearch -0.954E-06
2611
+ trial: gam= 0.26201 g(F)= 0.986E-02 g(S)= 0.000E+00 ort =-0.161E-03 (trialstep = 0.185E+01)
2612
+ search vector abs. value= 0.179E-01
2613
+ bond charge predicted
2614
+ N E dE d eps ncg rms rms(c)
2615
+ DAV: 1 -0.383057452715E+03 -0.14774E-01 -0.28157E-01 5028 0.951E-01 0.101E-01
2616
+ DAV: 2 -0.383057761143E+03 -0.30843E-03 -0.76631E-03 5872 0.162E-01 0.572E-02
2617
+ DAV: 3 -0.383057691802E+03 0.69341E-04 -0.44520E-04 5327 0.331E-02
2618
+ 15 F= -.38305769E+03 E0= -.38305769E+03 d E =-.149965E-01
2619
+ trial-energy change: -0.014996 1 .order -0.014999 -0.018193 -0.011805
2620
+ step: 5.2770(harm= 5.2770) dis= 0.02120 next Energy= -383.068601 (dE=-0.259E-01)
2621
+ bond charge predicted
2622
+ N E dE d eps ncg rms rms(c)
2623
+ DAV: 1 -0.383067973207E+03 -0.10212E-01 -0.95991E-01 5016 0.175E+00 0.180E-01
2624
+ DAV: 2 -0.383069118508E+03 -0.11453E-02 -0.25876E-02 5888 0.297E-01 0.103E-01
2625
+ DAV: 3 -0.383068901949E+03 0.21656E-03 -0.14623E-03 5631 0.600E-02 0.373E-02
2626
+ DAV: 4 -0.383068927733E+03 -0.25785E-04 -0.12501E-04 3304 0.200E-02
2627
+ 16 F= -.38306893E+03 E0= -.38306899E+03 d E =-.262324E-01
2628
+ curvature: -4.80 expect dE=-0.493E-01 dE for cont linesearch -0.104E-05
2629
+ trial: gam= 0.94243 g(F)= 0.103E-01 g(S)= 0.000E+00 ort = 0.621E-04 (trialstep = 0.173E+01)
2630
+ search vector abs. value= 0.263E-01
2631
+ bond charge predicted
2632
+ N E dE d eps ncg rms rms(c)
2633
+ DAV: 1 -0.383082357642E+03 -0.13456E-01 -0.32662E-01 5018 0.105E+00 0.108E-01
2634
+ DAV: 2 -0.383082592270E+03 -0.23463E-03 -0.68108E-03 5935 0.154E-01 0.642E-02
2635
+ DAV: 3 -0.383082545199E+03 0.47071E-04 -0.42654E-04 5471 0.325E-02
2636
+ 17 F= -.38308255E+03 E0= -.38308258E+03 d E =-.136175E-01
2637
+ trial-energy change: -0.013617 1 .order -0.013549 -0.017841 -0.009258
2638
+ step: 3.5907(harm= 3.5907) dis= 0.02054 next Energy= -383.087471 (dE=-0.185E-01)
2639
+ bond charge predicted
2640
+ N E dE d eps ncg rms rms(c)
2641
+ DAV: 1 -0.383087343613E+03 -0.47513E-02 -0.38139E-01 5018 0.113E+00 0.120E-01
2642
+ DAV: 2 -0.383087659340E+03 -0.31573E-03 -0.79742E-03 5935 0.166E-01 0.721E-02
2643
+ DAV: 3 -0.383087615421E+03 0.43919E-04 -0.48868E-04 5648 0.350E-02
2644
+ 18 F= -.38308762E+03 E0= -.38308758E+03 d E =-.186877E-01
2645
+ curvature: -4.57 expect dE=-0.228E-01 dE for cont linesearch -0.179E-05
2646
+ trial: gam= 0.53311 g(F)= 0.499E-02 g(S)= 0.000E+00 ort =-0.102E-03 (trialstep = 0.210E+01)
2647
+ search vector abs. value= 0.123E-01
2648
+ bond charge predicted
2649
+ N E dE d eps ncg rms rms(c)
2650
+ DAV: 1 -0.383095136554E+03 -0.74772E-02 -0.24862E-01 5054 0.897E-01 0.102E-01
2651
+ DAV: 2 -0.383095361504E+03 -0.22495E-03 -0.77424E-03 5920 0.160E-01 0.581E-02
2652
+ DAV: 3 -0.383095302763E+03 0.58741E-04 -0.44078E-04 5263 0.333E-02
2653
+ 19 F= -.38309530E+03 E0= -.38309523E+03 d E =-.768734E-02
2654
+ trial-energy change: -0.007687 1 .order -0.007597 -0.010364 -0.004830
2655
+ step: 3.9327(harm= 3.9327) dis= 0.02323 next Energy= -383.097320 (dE=-0.970E-02)
2656
+ bond charge predicted
2657
+ N E dE d eps ncg rms rms(c)
2658
+ DAV: 1 -0.383097147828E+03 -0.17863E-02 -0.18997E-01 5021 0.784E-01 0.906E-02
2659
+ DAV: 2 -0.383097337731E+03 -0.18990E-03 -0.58867E-03 5904 0.140E-01 0.521E-02
2660
+ DAV: 3 -0.383097296227E+03 0.41504E-04 -0.32505E-04 4847 0.290E-02
2661
+ 20 F= -.38309730E+03 E0= -.38309719E+03 d E =-.968081E-02
2662
+ curvature: -4.92 expect dE=-0.120E-01 dE for cont linesearch -0.241E-04
2663
+ trial: gam= 0.51848 g(F)= 0.244E-02 g(S)= 0.000E+00 ort =-0.246E-03 (trialstep = 0.247E+01)
2664
+ search vector abs. value= 0.550E-02
2665
+ bond charge predicted
2666
+ N E dE d eps ncg rms rms(c)
2667
+ DAV: 1 -0.383101041313E+03 -0.37036E-02 -0.14465E-01 5040 0.696E-01 0.796E-02
2668
+ DAV: 2 -0.383101161016E+03 -0.11970E-03 -0.36990E-03 5919 0.112E-01 0.475E-02
2669
+ DAV: 3 -0.383101133906E+03 0.27111E-04 -0.14748E-04 3392 0.209E-02
2670
+ 21 F= -.38310113E+03 E0= -.38310102E+03 d E =-.383768E-02
2671
+ trial-energy change: -0.003838 1 .order -0.003845 -0.005693 -0.001998
2672
+ step: 3.8001(harm= 3.8001) dis= 0.01327 next Energy= -383.101682 (dE=-0.439E-02)
2673
+ reached required accuracy - stopping structural energy minimisation
2674
+ writing wavefunctions
2675
+ * fix calc kpoints:50, in_plane:1.02, vertical:1.00
2676
+ running on 8 total cores
2677
+ distrk: each k-point on 8 cores, 1 groups
2678
+ distr: one band on 8 cores, 1 groups
2679
+ using from now: INCAR
2680
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
2681
+
2682
+ POSCAR found type information on POSCAR Al
2683
+ POSCAR found : 1 types and 104 ions
2684
+ scaLAPACK will be used
2685
+
2686
+ -----------------------------------------------------------------------------
2687
+ | |
2688
+ | W W AA RRRRR N N II N N GGGG !!! |
2689
+ | W W A A R R NN N II NN N G G !!! |
2690
+ | W W A A R R N N N II N N N G !!! |
2691
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
2692
+ | WW WW A A R R N NN II N NN G G |
2693
+ | W W A A R R N N II N N GGGG !!! |
2694
+ | |
2695
+ | For optimal performance we recommend to set |
2696
+ | NCORE= 4 - approx SQRT( number of cores) |
2697
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
2698
+ | This setting can greatly improve the performance of VASP for DFT. |
2699
+ | The default, NCORE=1 might be grossly inefficient |
2700
+ | on modern multi-core architectures or massively parallel machines. |
2701
+ | Do your own testing !!!! |
2702
+ | Unfortunately you need to use the default for GW and RPA calculations. |
2703
+ | (for HF NCORE is supported but not extensively tested yet) |
2704
+ | |
2705
+ -----------------------------------------------------------------------------
2706
+
2707
+ LDA part: xc-table for Pade appr. of Perdew
2708
+ generate k-points for: 5 5 3
2709
+ found WAVECAR, reading the header
2710
+ POSCAR, INCAR and KPOINTS ok, starting setup
2711
+ FFT: planning ...
2712
+ reading WAVECAR
2713
+ the WAVECAR file was read successfully
2714
+ initial charge from wavefunction
2715
+ entering main loop
2716
+ N E dE d eps ncg rms rms(c)
2717
+ DAV: 1 -0.383077072966E+03 -0.38308E+03 -0.18925E-04 3152 0.348E-02 0.439E-02
2718
+ DAV: 2 -0.383077072528E+03 0.43763E-06 -0.14127E-04 3446 0.187E-02
2719
+ 1 F= -.38307707E+03 E0= -.38307707E+03 d E =0.000000E+00
2720
+ writing wavefunctions
2721
+ "102_102"
2722
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
2723
+ * relax calc kpoints:50, in_plane:1.02, vertical:1.02
2724
+ running on 8 total cores
2725
+ distrk: each k-point on 8 cores, 1 groups
2726
+ distr: one band on 8 cores, 1 groups
2727
+ using from now: INCAR
2728
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
2729
+
2730
+ POSCAR found : 1 types and 104 ions
2731
+ scaLAPACK will be used
2732
+
2733
+ -----------------------------------------------------------------------------
2734
+ | |
2735
+ | W W AA RRRRR N N II N N GGGG !!! |
2736
+ | W W A A R R NN N II NN N G G !!! |
2737
+ | W W A A R R N N N II N N N G !!! |
2738
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
2739
+ | WW WW A A R R N NN II N NN G G |
2740
+ | W W A A R R N N II N N GGGG !!! |
2741
+ | |
2742
+ | For optimal performance we recommend to set |
2743
+ | NCORE= 4 - approx SQRT( number of cores) |
2744
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
2745
+ | This setting can greatly improve the performance of VASP for DFT. |
2746
+ | The default, NCORE=1 might be grossly inefficient |
2747
+ | on modern multi-core architectures or massively parallel machines. |
2748
+ | Do your own testing !!!! |
2749
+ | Unfortunately you need to use the default for GW and RPA calculations. |
2750
+ | (for HF NCORE is supported but not extensively tested yet) |
2751
+ | |
2752
+ -----------------------------------------------------------------------------
2753
+
2754
+ LDA part: xc-table for Pade appr. of Perdew
2755
+ generate k-points for: 5 5 3
2756
+ found WAVECAR, reading the header
2757
+ WAVECAR: different cutoff or change in lattice found
2758
+ POSCAR, INCAR and KPOINTS ok, starting setup
2759
+ FFT: planning ...
2760
+ reading WAVECAR
2761
+ the WAVECAR file was read successfully
2762
+ WARNING: dimensions on CHGCAR file are different
2763
+ entering main loop
2764
+ N E dE d eps ncg rms rms(c)
2765
+ DAV: 1 -0.375356520354E+03 -0.37536E+03 -0.25157E+02 5090 0.286E+01 0.103E+01
2766
+ DAV: 2 -0.374095574333E+03 0.12609E+01 -0.84874E+00 5776 0.522E+00 0.640E+00
2767
+ DAV: 3 -0.373138871545E+03 0.95670E+00 -0.17547E+00 5670 0.190E+00 0.132E+00
2768
+ DAV: 4 -0.373086366115E+03 0.52505E-01 -0.10972E-01 5816 0.549E-01 0.436E-01
2769
+ DAV: 5 -0.373076358327E+03 0.10008E-01 -0.24824E-02 5822 0.230E-01 0.109E-01
2770
+ DAV: 6 -0.373076240215E+03 0.11811E-03 -0.38588E-03 5712 0.934E-02 0.375E-02
2771
+ DAV: 7 -0.373076267327E+03 -0.27112E-04 -0.15981E-04 3352 0.226E-02
2772
+ 1 F= -.37307627E+03 E0= -.37307620E+03 d E =-.373076E+03
2773
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
2774
+ trial: gam= 0.00000 g(F)= 0.226E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
2775
+ search vector abs. value= 0.226E+02
2776
+ bond charge predicted
2777
+ N E dE d eps ncg rms rms(c)
2778
+ DAV: 1 -0.382075980305E+03 -0.89997E+01 -0.16748E+02 5171 0.223E+01 0.291E+00
2779
+ DAV: 2 -0.382309777258E+03 -0.23380E+00 -0.14374E+01 5541 0.636E+00 0.175E+00
2780
+ DAV: 3 -0.382180390201E+03 0.12939E+00 -0.78385E-01 5751 0.140E+00 0.829E-01
2781
+ DAV: 4 -0.382160032530E+03 0.20358E-01 -0.12434E-01 5670 0.525E-01 0.267E-01
2782
+ DAV: 5 -0.382160530518E+03 -0.49799E-03 -0.94352E-03 5831 0.165E-01 0.981E-02
2783
+ DAV: 6 -0.382160562794E+03 -0.32276E-04 -0.78381E-04 5751 0.455E-02
2784
+ 2 F= -.38216056E+03 E0= -.38216048E+03 d E =-.908430E+01
2785
+ trial-energy change: -9.084295 1 .order -11.209518 -22.627409 0.208373
2786
+ step: 0.9799(harm= 0.9909) dis= 0.22479 next Energy= -382.162679 (dE=-0.909E+01)
2787
+ bond charge predicted
2788
+ N E dE d eps ncg rms rms(c)
2789
+ DAV: 1 -0.382162432231E+03 -0.19017E-02 -0.67862E-02 5223 0.432E-01 0.620E-02
2790
+ DAV: 2 -0.382162338612E+03 0.93620E-04 -0.39567E-03 5488 0.110E-01 0.321E-02
2791
+ DAV: 3 -0.382162286061E+03 0.52551E-04 -0.19355E-04 3686 0.233E-02
2792
+ 3 F= -.38216229E+03 E0= -.38216226E+03 d E =-.908602E+01
2793
+ curvature: 0.23 expect dE= 0.155E+00 dE for cont linesearch 0.139E-04
2794
+ trial: gam= 0.02848 g(F)= 0.682E+00 g(S)= 0.000E+00 ort = 0.372E-01 (trialstep = 0.996E+00)
2795
+ search vector abs. value= 0.702E+00
2796
+ bond charge predicted
2797
+ N E dE d eps ncg rms rms(c)
2798
+ DAV: 1 -0.382700088300E+03 -0.53775E+00 -0.43103E+00 5252 0.364E+00 0.469E-01
2799
+ DAV: 2 -0.382696287844E+03 0.38005E-02 -0.30057E-01 5478 0.964E-01 0.219E-01
2800
+ DAV: 3 -0.382694929633E+03 0.13582E-02 -0.10862E-02 5912 0.177E-01 0.118E-01
2801
+ DAV: 4 -0.382694547161E+03 0.38247E-03 -0.20897E-03 5623 0.664E-02 0.332E-02
2802
+ DAV: 5 -0.382694554788E+03 -0.76270E-05 -0.21956E-04 3696 0.255E-02
2803
+ 4 F= -.38269455E+03 E0= -.38269436E+03 d E =-.532269E+00
2804
+ trial-energy change: -0.532269 1 .order -0.535779 -0.679914 -0.391645
2805
+ step: 2.6803(harm= 2.3491) dis= 0.06926 next Energy= -383.008743 (dE=-0.846E+00)
2806
+ bond charge predicted
2807
+ N E dE d eps ncg rms rms(c)
2808
+ DAV: 1 -0.383004262592E+03 -0.30972E+00 -0.12240E+01 5278 0.611E+00 0.778E-01
2809
+ DAV: 2 -0.382994124376E+03 0.10138E-01 -0.84242E-01 5501 0.162E+00 0.354E-01
2810
+ DAV: 3 -0.382990855881E+03 0.32685E-02 -0.30984E-02 5912 0.300E-01 0.193E-01
2811
+ DAV: 4 -0.382989963266E+03 0.89262E-03 -0.54815E-03 5653 0.109E-01 0.579E-02
2812
+ DAV: 5 -0.382990002164E+03 -0.38899E-04 -0.62651E-04 5528 0.413E-02
2813
+ 5 F= -.38299000E+03 E0= -.38298982E+03 d E =-.827716E+00
2814
+ curvature: -1.14 expect dE=-0.927E-01 dE for cont linesearch -0.153E-02
2815
+ ZBRENT: interpolating
2816
+ opt : 2.5583 next Energy= -382.991878 (dE=-0.830E+00)
2817
+ bond charge predicted
2818
+ N E dE d eps ncg rms rms(c)
2819
+ DAV: 1 -0.382992064405E+03 -0.21011E-02 -0.61780E-02 5316 0.435E-01 0.552E-02
2820
+ DAV: 2 -0.382991967613E+03 0.96792E-04 -0.42135E-03 5455 0.115E-01 0.230E-02
2821
+ DAV: 3 -0.382991949677E+03 0.17935E-04 -0.13763E-04 3520 0.214E-02
2822
+ 6 F= -.38299195E+03 E0= -.38299174E+03 d E =-.829664E+00
2823
+ curvature: -1.39 expect dE=-0.103E+00 dE for cont linesearch -0.123E-04
2824
+ trial: gam= 0.11811 g(F)= 0.735E-01 g(S)= 0.000E+00 ort =-0.249E-02 (trialstep = 0.131E+01)
2825
+ search vector abs. value= 0.827E-01
2826
+ bond charge predicted
2827
+ N E dE d eps ncg rms rms(c)
2828
+ DAV: 1 -0.383071012091E+03 -0.79044E-01 -0.81079E-01 5142 0.157E+00 0.185E-01
2829
+ DAV: 2 -0.383071098889E+03 -0.86797E-04 -0.35889E-02 5630 0.352E-01 0.929E-02
2830
+ DAV: 3 -0.383070709447E+03 0.38944E-03 -0.20288E-03 5727 0.703E-02 0.378E-02
2831
+ DAV: 4 -0.383070711616E+03 -0.21694E-05 -0.20393E-04 3568 0.238E-02
2832
+ 7 F= -.38307071E+03 E0= -.38307050E+03 d E =-.787619E-01
2833
+ trial-energy change: -0.078762 1 .order -0.078718 -0.095781 -0.061655
2834
+ step: 3.6723(harm= 3.6723) dis= 0.02998 next Energy= -383.126363 (dE=-0.134E+00)
2835
+ bond charge predicted
2836
+ N E dE d eps ncg rms rms(c)
2837
+ DAV: 1 -0.383127746822E+03 -0.57037E-01 -0.26503E+00 5098 0.284E+00 0.331E-01
2838
+ DAV: 2 -0.383128541821E+03 -0.79500E-03 -0.11666E-01 5630 0.634E-01 0.169E-01
2839
+ DAV: 3 -0.383127247575E+03 0.12942E-02 -0.66179E-03 5734 0.127E-01 0.701E-02
2840
+ DAV: 4 -0.383127264523E+03 -0.16947E-04 -0.78364E-04 5752 0.445E-02
2841
+ 8 F= -.38312726E+03 E0= -.38312726E+03 d E =-.135315E+00
2842
+ curvature: -2.07 expect dE=-0.619E-01 dE for cont linesearch -0.349E-05
2843
+ trial: gam= 0.38867 g(F)= 0.299E-01 g(S)= 0.000E+00 ort =-0.373E-03 (trialstep = 0.178E+01)
2844
+ search vector abs. value= 0.421E-01
2845
+ bond charge predicted
2846
+ N E dE d eps ncg rms rms(c)
2847
+ DAV: 1 -0.383172920977E+03 -0.45673E-01 -0.51340E-01 5053 0.136E+00 0.133E-01
2848
+ DAV: 2 -0.383173357506E+03 -0.43653E-03 -0.13761E-02 5800 0.214E-01 0.744E-02
2849
+ DAV: 3 -0.383173365455E+03 -0.79490E-05 -0.41942E-04 5551 0.342E-02
2850
+ 9 F= -.38317337E+03 E0= -.38317336E+03 d E =-.461009E-01
2851
+ ZBRENT: can't locate minimum, use default step
2852
+ trial-energy change: -0.046101 1 .order -0.046343 -0.052932 -0.039753
2853
+ step: 7.1248(harm= 7.1543) dis= 0.05011 next Energy= -383.233566 (dE=-0.106E+00)
2854
+ bond charge predicted
2855
+ N E dE d eps ncg rms rms(c)
2856
+ DAV: 1 -0.383230467284E+03 -0.57110E-01 -0.46175E+00 5020 0.406E+00 0.395E-01
2857
+ DAV: 2 -0.383234320740E+03 -0.38535E-02 -0.12466E-01 5815 0.644E-01 0.218E-01
2858
+ DAV: 3 -0.383234438112E+03 -0.11737E-03 -0.38444E-03 5880 0.104E-01 0.117E-01
2859
+ DAV: 4 -0.383234550682E+03 -0.11257E-03 -0.51319E-04 5736 0.370E-02 0.246E-02
2860
+ DAV: 5 -0.383234552044E+03 -0.13625E-05 -0.40043E-05 3008 0.115E-02
2861
+ 10 F= -.38323455E+03 E0= -.38323453E+03 d E =-.107288E+00
2862
+ curvature: -5.06 expect dE=-0.111E+00 dE for cont linesearch -0.205E-03
2863
+ trial: gam= 0.70059 g(F)= 0.219E-01 g(S)= 0.000E+00 ort = 0.130E-02 (trialstep = 0.270E+01)
2864
+ search vector abs. value= 0.444E-01
2865
+ bond charge predicted
2866
+ N E dE d eps ncg rms rms(c)
2867
+ DAV: 1 -0.383266084985E+03 -0.31534E-01 -0.16602E+00 5046 0.227E+00 0.244E-01
2868
+ DAV: 2 -0.383266858886E+03 -0.77390E-03 -0.72551E-02 5728 0.485E-01 0.121E-01
2869
+ DAV: 3 -0.383266448076E+03 0.41081E-03 -0.29380E-03 5784 0.879E-02 0.595E-02
2870
+ DAV: 4 -0.383266448130E+03 -0.53915E-07 -0.42997E-04 5544 0.320E-02
2871
+ 11 F= -.38326645E+03 E0= -.38326646E+03 d E =-.318961E-01
2872
+ trial-energy change: -0.031896 1 .order -0.031472 -0.061647 -0.001297
2873
+ step: 2.7567(harm= 2.7591) dis= 0.01530 next Energy= -383.266461 (dE=-0.319E-01)
2874
+ bond charge predicted
2875
+ N E dE d eps ncg rms rms(c)
2876
+ DAV: 1 -0.383266470863E+03 -0.22787E-04 -0.79974E-04 5304 0.487E-02 0.106E-02
2877
+ DAV: 2 -0.383266472595E+03 -0.17318E-05 -0.28988E-05 2864 0.102E-02
2878
+ 12 F= -.38326647E+03 E0= -.38326648E+03 d E =-.319206E-01
2879
+ curvature: -2.68 expect dE=-0.120E-01 dE for cont linesearch -0.105E-05
2880
+ trial: gam= 0.25374 g(F)= 0.448E-02 g(S)= 0.000E+00 ort = 0.132E-03 (trialstep = 0.271E+01)
2881
+ search vector abs. value= 0.741E-02
2882
+ bond charge predicted
2883
+ N E dE d eps ncg rms rms(c)
2884
+ DAV: 1 -0.383276583725E+03 -0.10113E-01 -0.21052E-01 5072 0.854E-01 0.787E-02
2885
+ DAV: 2 -0.383276828868E+03 -0.24514E-03 -0.33547E-03 6032 0.109E-01 0.484E-02
2886
+ DAV: 3 -0.383276827314E+03 0.15537E-05 -0.13989E-04 3376 0.203E-02
2887
+ 13 F= -.38327683E+03 E0= -.38327685E+03 d E =-.103547E-01
2888
+ trial-energy change: -0.010355 1 .order -0.010372 -0.012250 -0.008494
2889
+ step: 8.8457(harm= 8.8457) dis= 0.02681 next Energy= -383.286449 (dE=-0.200E-01)
2890
+ bond charge predicted
2891
+ N E dE d eps ncg rms rms(c)
2892
+ DAV: 1 -0.383285878849E+03 -0.90500E-02 -0.10785E+00 5032 0.193E+00 0.177E-01
2893
+ DAV: 2 -0.383287180711E+03 -0.13019E-02 -0.17338E-02 6040 0.246E-01 0.109E-01
2894
+ DAV: 3 -0.383287195668E+03 -0.14956E-04 -0.77605E-04 5728 0.459E-02
2895
+ 14 F= -.38328720E+03 E0= -.38328726E+03 d E =-.207231E-01
2896
+ curvature: -7.25 expect dE=-0.197E-01 dE for cont linesearch -0.340E-04
2897
+ trial: gam= 0.52863 g(F)= 0.271E-02 g(S)= 0.000E+00 ort = 0.186E-03 (trialstep = 0.394E+01)
2898
+ search vector abs. value= 0.498E-02
2899
+ bond charge predicted
2900
+ N E dE d eps ncg rms rms(c)
2901
+ DAV: 1 -0.383294203465E+03 -0.70228E-02 -0.36901E-01 5076 0.108E+00 0.124E-01
2902
+ DAV: 2 -0.383294474890E+03 -0.27143E-03 -0.15482E-02 5815 0.226E-01 0.640E-02
2903
+ DAV: 3 -0.383294420465E+03 0.54426E-04 -0.62841E-04 5656 0.406E-02
2904
+ 15 F= -.38329442E+03 E0= -.38329448E+03 d E =-.722480E-02
2905
+ trial-energy change: -0.007225 1 .order -0.007377 -0.011077 -0.003676
2906
+ step: 5.8952(harm= 5.8952) dis= 0.02008 next Energy= -383.295485 (dE=-0.829E-02)
2907
+ bond charge predicted
2908
+ N E dE d eps ncg rms rms(c)
2909
+ DAV: 1 -0.383295282260E+03 -0.80737E-03 -0.91753E-02 5135 0.538E-01 0.671E-02
2910
+ DAV: 2 -0.383295336979E+03 -0.54719E-04 -0.38198E-03 5824 0.113E-01 0.353E-02
2911
+ DAV: 3 -0.383295324391E+03 0.12588E-04 -0.14363E-04 3294 0.206E-02
2912
+ 16 F= -.38329532E+03 E0= -.38329536E+03 d E =-.812872E-02
2913
+ curvature: -5.22 expect dE=-0.481E-02 dE for cont linesearch -0.685E-07
2914
+ trial: gam= 0.39058 g(F)= 0.920E-03 g(S)= 0.000E+00 ort =-0.808E-05 (trialstep = 0.433E+01)
2915
+ search vector abs. value= 0.167E-02
2916
+ bond charge predicted
2917
+ N E dE d eps ncg rms rms(c)
2918
+ DAV: 1 -0.383297571657E+03 -0.22347E-02 -0.13601E-01 5070 0.676E-01 0.760E-02
2919
+ DAV: 2 -0.383297655069E+03 -0.83413E-04 -0.38640E-03 5880 0.113E-01 0.439E-02
2920
+ DAV: 3 -0.383297628681E+03 0.26389E-04 -0.17357E-04 3464 0.221E-02
2921
+ 17 F= -.38329763E+03 E0= -.38329764E+03 d E =-.230429E-02
2922
+ trial-energy change: -0.002304 1 .order -0.002306 -0.003972 -0.000641
2923
+ step: 5.1629(harm= 5.1629) dis= 0.01097 next Energy= -383.297692 (dE=-0.237E-02)
2924
+ reached required accuracy - stopping structural energy minimisation
2925
+ writing wavefunctions
2926
+ * fix calc kpoints:50, in_plane:1.02, vertical:1.02
2927
+ running on 8 total cores
2928
+ distrk: each k-point on 8 cores, 1 groups
2929
+ distr: one band on 8 cores, 1 groups
2930
+ using from now: INCAR
2931
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
2932
+
2933
+ POSCAR found type information on POSCAR Al
2934
+ POSCAR found : 1 types and 104 ions
2935
+ scaLAPACK will be used
2936
+
2937
+ -----------------------------------------------------------------------------
2938
+ | |
2939
+ | W W AA RRRRR N N II N N GGGG !!! |
2940
+ | W W A A R R NN N II NN N G G !!! |
2941
+ | W W A A R R N N N II N N N G !!! |
2942
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
2943
+ | WW WW A A R R N NN II N NN G G |
2944
+ | W W A A R R N N II N N GGGG !!! |
2945
+ | |
2946
+ | For optimal performance we recommend to set |
2947
+ | NCORE= 4 - approx SQRT( number of cores) |
2948
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
2949
+ | This setting can greatly improve the performance of VASP for DFT. |
2950
+ | The default, NCORE=1 might be grossly inefficient |
2951
+ | on modern multi-core architectures or massively parallel machines. |
2952
+ | Do your own testing !!!! |
2953
+ | Unfortunately you need to use the default for GW and RPA calculations. |
2954
+ | (for HF NCORE is supported but not extensively tested yet) |
2955
+ | |
2956
+ -----------------------------------------------------------------------------
2957
+
2958
+ LDA part: xc-table for Pade appr. of Perdew
2959
+ generate k-points for: 5 5 3
2960
+ found WAVECAR, reading the header
2961
+ POSCAR, INCAR and KPOINTS ok, starting setup
2962
+ FFT: planning ...
2963
+ reading WAVECAR
2964
+ the WAVECAR file was read successfully
2965
+ initial charge from wavefunction
2966
+ entering main loop
2967
+ N E dE d eps ncg rms rms(c)
2968
+ DAV: 1 -0.383247417813E+03 -0.38325E+03 -0.21831E-04 3511 0.365E-02 0.535E-02
2969
+ DAV: 2 -0.383247330025E+03 0.87788E-04 -0.24950E-04 4269 0.241E-02
2970
+ 1 F= -.38324733E+03 E0= -.38324733E+03 d E =0.000000E+00
2971
+ writing wavefunctions
2972
+ "102_104"
2973
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
2974
+ * relax calc kpoints:50, in_plane:1.02, vertical:1.04
2975
+ running on 8 total cores
2976
+ distrk: each k-point on 8 cores, 1 groups
2977
+ distr: one band on 8 cores, 1 groups
2978
+ using from now: INCAR
2979
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
2980
+
2981
+ POSCAR found : 1 types and 104 ions
2982
+ scaLAPACK will be used
2983
+
2984
+ -----------------------------------------------------------------------------
2985
+ | |
2986
+ | W W AA RRRRR N N II N N GGGG !!! |
2987
+ | W W A A R R NN N II NN N G G !!! |
2988
+ | W W A A R R N N N II N N N G !!! |
2989
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
2990
+ | WW WW A A R R N NN II N NN G G |
2991
+ | W W A A R R N N II N N GGGG !!! |
2992
+ | |
2993
+ | For optimal performance we recommend to set |
2994
+ | NCORE= 4 - approx SQRT( number of cores) |
2995
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
2996
+ | This setting can greatly improve the performance of VASP for DFT. |
2997
+ | The default, NCORE=1 might be grossly inefficient |
2998
+ | on modern multi-core architectures or massively parallel machines. |
2999
+ | Do your own testing !!!! |
3000
+ | Unfortunately you need to use the default for GW and RPA calculations. |
3001
+ | (for HF NCORE is supported but not extensively tested yet) |
3002
+ | |
3003
+ -----------------------------------------------------------------------------
3004
+
3005
+ LDA part: xc-table for Pade appr. of Perdew
3006
+ generate k-points for: 5 5 3
3007
+ found WAVECAR, reading the header
3008
+ WAVECAR: different cutoff or change in lattice found
3009
+ POSCAR, INCAR and KPOINTS ok, starting setup
3010
+ FFT: planning ...
3011
+ reading WAVECAR
3012
+ the WAVECAR file was read successfully
3013
+ WARNING: dimensions on CHGCAR file are different
3014
+ entering main loop
3015
+ N E dE d eps ncg rms rms(c)
3016
+ DAV: 1 -0.376397439320E+03 -0.37640E+03 -0.21682E+02 5157 0.262E+01 0.101E+01
3017
+ DAV: 2 -0.375200617055E+03 0.11968E+01 -0.81017E+00 5720 0.506E+00 0.627E+00
3018
+ DAV: 3 -0.374276054426E+03 0.92456E+00 -0.16309E+00 5655 0.183E+00 0.126E+00
3019
+ DAV: 4 -0.374226778494E+03 0.49276E-01 -0.99733E-02 5920 0.523E-01 0.407E-01
3020
+ DAV: 5 -0.374218158018E+03 0.86205E-02 -0.22030E-02 5822 0.214E-01 0.102E-01
3021
+ DAV: 6 -0.374218092443E+03 0.65575E-04 -0.31554E-03 5767 0.852E-02 0.338E-02
3022
+ DAV: 7 -0.374218131865E+03 -0.39421E-04 -0.12472E-04 3214 0.198E-02
3023
+ 1 F= -.37421813E+03 E0= -.37421792E+03 d E =-.374218E+03
3024
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
3025
+ trial: gam= 0.00000 g(F)= 0.173E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
3026
+ search vector abs. value= 0.173E+02
3027
+ bond charge predicted
3028
+ N E dE d eps ncg rms rms(c)
3029
+ DAV: 1 -0.381927081237E+03 -0.77090E+01 -0.12799E+02 5169 0.194E+01 0.251E+00
3030
+ DAV: 2 -0.382114152543E+03 -0.18707E+00 -0.10851E+01 5572 0.548E+00 0.150E+00
3031
+ DAV: 3 -0.382017039603E+03 0.97113E-01 -0.55060E-01 5711 0.119E+00 0.744E-01
3032
+ DAV: 4 -0.381998129794E+03 0.18910E-01 -0.11800E-01 5664 0.499E-01 0.213E-01
3033
+ DAV: 5 -0.381998520616E+03 -0.39082E-03 -0.11301E-02 5664 0.177E-01 0.947E-02
3034
+ DAV: 6 -0.381998561852E+03 -0.41235E-04 -0.68820E-04 5784 0.441E-02
3035
+ 2 F= -.38199856E+03 E0= -.38199844E+03 d E =-.778043E+01
3036
+ trial-energy change: -7.780430 1 .order -9.160377 -17.340265 -0.980489
3037
+ step: 1.1420(harm= 1.0599) dis= 0.22980 next Energy= -382.064230 (dE=-0.785E+01)
3038
+ bond charge predicted
3039
+ N E dE d eps ncg rms rms(c)
3040
+ DAV: 1 -0.382048121873E+03 -0.49601E-01 -0.24878E+00 5213 0.261E+00 0.347E-01
3041
+ DAV: 2 -0.382046231660E+03 0.18902E-02 -0.14925E-01 5551 0.666E-01 0.170E-01
3042
+ DAV: 3 -0.382044801327E+03 0.14303E-02 -0.68212E-03 5720 0.137E-01 0.777E-02
3043
+ DAV: 4 -0.382044674566E+03 0.12676E-03 -0.13366E-03 5669 0.528E-02 0.261E-02
3044
+ DAV: 5 -0.382044678996E+03 -0.44302E-05 -0.14342E-04 3120 0.201E-02
3045
+ 3 F= -.38204468E+03 E0= -.38204470E+03 d E =-.782655E+01
3046
+ curvature: 0.46 expect dE= 0.241E+00 dE for cont linesearch 0.225E-02
3047
+ ZBRENT: interpolating
3048
+ opt : 1.1096 next Energy= -382.049383 (dE=-0.783E+01)
3049
+ bond charge predicted
3050
+ N E dE d eps ncg rms rms(c)
3051
+ DAV: 1 -0.382050302248E+03 -0.56277E-02 -0.12937E-01 5187 0.593E-01 0.831E-02
3052
+ DAV: 2 -0.382050076340E+03 0.22591E-03 -0.75036E-03 5550 0.151E-01 0.404E-02
3053
+ DAV: 3 -0.382049985149E+03 0.91191E-04 -0.40972E-04 5383 0.323E-02
3054
+ 4 F= -.38204999E+03 E0= -.38205010E+03 d E =-.783185E+01
3055
+ curvature: -0.97 expect dE=-0.487E+00 dE for cont linesearch -0.622E-04
3056
+ trial: gam= 0.03088 g(F)= 0.502E+00 g(S)= 0.000E+00 ort =-0.333E-01 (trialstep = 0.102E+01)
3057
+ search vector abs. value= 0.517E+00
3058
+ bond charge predicted
3059
+ N E dE d eps ncg rms rms(c)
3060
+ DAV: 1 -0.382466755938E+03 -0.41668E+00 -0.33128E+00 5255 0.317E+00 0.419E-01
3061
+ DAV: 2 -0.382462498329E+03 0.42576E-02 -0.24203E-01 5568 0.854E-01 0.187E-01
3062
+ DAV: 3 -0.382461506795E+03 0.99153E-03 -0.88990E-03 5791 0.164E-01 0.106E-01
3063
+ DAV: 4 -0.382461196822E+03 0.30997E-03 -0.19106E-03 5656 0.616E-02 0.295E-02
3064
+ DAV: 5 -0.382461200635E+03 -0.38126E-05 -0.17007E-04 3414 0.227E-02
3065
+ 5 F= -.38246120E+03 E0= -.38246123E+03 d E =-.411215E+00
3066
+ trial-energy change: -0.411215 1 .order -0.413467 -0.512007 -0.314927
3067
+ step: 3.0800(harm= 2.6549) dis= 0.06837 next Energy= -382.759940 (dE=-0.710E+00)
3068
+ bond charge predicted
3069
+ N E dE d eps ncg rms rms(c)
3070
+ DAV: 1 -0.382744138909E+03 -0.28294E+00 -0.13227E+01 5284 0.634E+00 0.787E-01
3071
+ DAV: 2 -0.382738056659E+03 0.60822E-02 -0.90315E-01 5608 0.167E+00 0.360E-01
3072
+ DAV: 3 -0.382734919198E+03 0.31375E-02 -0.32945E-02 5848 0.308E-01 0.197E-01
3073
+ DAV: 4 -0.382734014873E+03 0.90433E-03 -0.57759E-03 5672 0.112E-01 0.580E-02
3074
+ DAV: 5 -0.382734058032E+03 -0.43159E-04 -0.71932E-04 5664 0.440E-02
3075
+ 6 F= -.38273406E+03 E0= -.38273400E+03 d E =-.684073E+00
3076
+ curvature: -1.28 expect dE=-0.775E-01 dE for cont linesearch -0.361E-02
3077
+ ZBRENT: interpolating
3078
+ opt : 2.8530 next Energy= -382.738396 (dE=-0.688E+00)
3079
+ bond charge predicted
3080
+ N E dE d eps ncg rms rms(c)
3081
+ DAV: 1 -0.382738530301E+03 -0.45154E-02 -0.15576E-01 5315 0.688E-01 0.819E-02
3082
+ DAV: 2 -0.382738452527E+03 0.77775E-04 -0.99765E-03 5600 0.177E-01 0.359E-02
3083
+ DAV: 3 -0.382738416255E+03 0.36271E-04 -0.32934E-04 4335 0.316E-02
3084
+ 7 F= -.38273842E+03 E0= -.38273834E+03 d E =-.688431E+00
3085
+ curvature: -1.53 expect dE=-0.778E-01 dE for cont linesearch -0.200E-05
3086
+ trial: gam= 0.10802 g(F)= 0.507E-01 g(S)= 0.000E+00 ort =-0.821E-03 (trialstep = 0.139E+01)
3087
+ search vector abs. value= 0.566E-01
3088
+ bond charge predicted
3089
+ N E dE d eps ncg rms rms(c)
3090
+ DAV: 1 -0.382796040789E+03 -0.57588E-01 -0.64097E-01 5098 0.138E+00 0.156E-01
3091
+ DAV: 2 -0.382796349454E+03 -0.30866E-03 -0.28896E-02 5688 0.315E-01 0.786E-02
3092
+ DAV: 3 -0.382796030185E+03 0.31927E-03 -0.16404E-03 5614 0.629E-02 0.309E-02
3093
+ DAV: 4 -0.382796034796E+03 -0.46108E-05 -0.16265E-04 3349 0.215E-02
3094
+ 8 F= -.38279603E+03 E0= -.38279611E+03 d E =-.576185E-01
3095
+ trial-energy change: -0.057619 1 .order -0.057779 -0.070282 -0.045275
3096
+ step: 3.9013(harm= 3.9013) dis= 0.02967 next Energy= -382.837179 (dE=-0.988E-01)
3097
+ bond charge predicted
3098
+ N E dE d eps ncg rms rms(c)
3099
+ DAV: 1 -0.382835562436E+03 -0.39532E-01 -0.21056E+00 5082 0.250E+00 0.280E-01
3100
+ DAV: 2 -0.382837076261E+03 -0.15138E-02 -0.95209E-02 5688 0.572E-01 0.142E-01
3101
+ DAV: 3 -0.382836130181E+03 0.94608E-03 -0.49929E-03 5703 0.111E-01 0.598E-02
3102
+ DAV: 4 -0.382836140538E+03 -0.10357E-04 -0.62591E-04 5694 0.393E-02
3103
+ 9 F= -.38283614E+03 E0= -.38283632E+03 d E =-.977243E-01
3104
+ curvature: -2.18 expect dE=-0.396E-01 dE for cont linesearch -0.484E-04
3105
+ trial: gam= 0.36735 g(F)= 0.182E-01 g(S)= 0.000E+00 ort =-0.112E-02 (trialstep = 0.189E+01)
3106
+ search vector abs. value= 0.250E-01
3107
+ bond charge predicted
3108
+ N E dE d eps ncg rms rms(c)
3109
+ DAV: 1 -0.382864822478E+03 -0.28692E-01 -0.34998E-01 5019 0.111E+00 0.110E-01
3110
+ DAV: 2 -0.382865135602E+03 -0.31312E-03 -0.93901E-03 5880 0.177E-01 0.620E-02
3111
+ DAV: 3 -0.382865130064E+03 0.55378E-05 -0.31194E-04 4575 0.299E-02
3112
+ 10 F= -.38286513E+03 E0= -.38286521E+03 d E =-.289895E-01
3113
+ trial-energy change: -0.028990 1 .order -0.028956 -0.033561 -0.024352
3114
+ step: 6.8909(harm= 6.8909) dis= 0.03773 next Energy= -382.897296 (dE=-0.612E-01)
3115
+ bond charge predicted
3116
+ N E dE d eps ncg rms rms(c)
3117
+ DAV: 1 -0.382892819156E+03 -0.27684E-01 -0.24476E+00 5018 0.294E+00 0.286E-01
3118
+ DAV: 2 -0.382895110603E+03 -0.22914E-02 -0.65422E-02 5856 0.468E-01 0.160E-01
3119
+ DAV: 3 -0.382895100900E+03 0.97030E-05 -0.22844E-03 5872 0.786E-02 0.782E-02
3120
+ DAV: 4 -0.382895151009E+03 -0.50108E-04 -0.26728E-04 3960 0.278E-02
3121
+ 11 F= -.38289515E+03 E0= -.38289507E+03 d E =-.590105E-01
3122
+ curvature: -4.85 expect dE=-0.645E-01 dE for cont linesearch -0.186E-04
3123
+ trial: gam= 0.71606 g(F)= 0.133E-01 g(S)= 0.000E+00 ort =-0.310E-03 (trialstep = 0.281E+01)
3124
+ search vector abs. value= 0.257E-01
3125
+ bond charge predicted
3126
+ N E dE d eps ncg rms rms(c)
3127
+ DAV: 1 -0.382915896573E+03 -0.20796E-01 -0.10067E+00 5075 0.178E+00 0.197E-01
3128
+ DAV: 2 -0.382916010486E+03 -0.11391E-03 -0.46020E-02 5680 0.383E-01 0.948E-02
3129
+ DAV: 3 -0.382915815097E+03 0.19539E-03 -0.17358E-03 5776 0.699E-02 0.512E-02
3130
+ DAV: 4 -0.382915804894E+03 0.10204E-04 -0.30889E-04 4600 0.266E-02
3131
+ 12 F= -.38291580E+03 E0= -.38291561E+03 d E =-.206539E-01
3132
+ trial-energy change: -0.020654 1 .order -0.020654 -0.036790 -0.004518
3133
+ step: 3.2072(harm= 3.2072) dis= 0.01504 next Energy= -382.916121 (dE=-0.210E-01)
3134
+ bond charge predicted
3135
+ N E dE d eps ncg rms rms(c)
3136
+ DAV: 1 -0.382916141907E+03 -0.32681E-03 -0.20140E-02 5208 0.251E-01 0.307E-02
3137
+ DAV: 2 -0.382916148862E+03 -0.69557E-05 -0.91032E-04 5696 0.539E-02
3138
+ 13 F= -.38291615E+03 E0= -.38291594E+03 d E =-.209979E-01
3139
+ curvature: -3.15 expect dE=-0.725E-02 dE for cont linesearch -0.492E-07
3140
+ trial: gam= 0.17286 g(F)= 0.230E-02 g(S)= 0.000E+00 ort =-0.200E-04 (trialstep = 0.289E+01)
3141
+ search vector abs. value= 0.306E-02
3142
+ bond charge predicted
3143
+ N E dE d eps ncg rms rms(c)
3144
+ DAV: 1 -0.382921663315E+03 -0.55214E-02 -0.10766E-01 5070 0.598E-01 0.623E-02
3145
+ DAV: 2 -0.382921765577E+03 -0.10226E-03 -0.29803E-03 5928 0.999E-02 0.350E-02
3146
+ DAV: 3 -0.382921760013E+03 0.55642E-05 -0.99605E-05 3216 0.179E-02
3147
+ 14 F= -.38292176E+03 E0= -.38292155E+03 d E =-.561115E-02
3148
+ trial-energy change: -0.005611 1 .order -0.005648 -0.006654 -0.004642
3149
+ step: 9.5656(harm= 9.5656) dis= 0.01789 next Energy= -382.927153 (dE=-0.110E-01)
3150
+ bond charge predicted
3151
+ N E dE d eps ncg rms rms(c)
3152
+ DAV: 1 -0.382926309836E+03 -0.45443E-02 -0.56802E-01 5034 0.137E+00 0.136E-01
3153
+ DAV: 2 -0.382926865764E+03 -0.55593E-03 -0.15515E-02 5936 0.228E-01 0.764E-02
3154
+ DAV: 3 -0.382926843664E+03 0.22100E-04 -0.56260E-04 5736 0.402E-02
3155
+ 15 F= -.38292684E+03 E0= -.38292666E+03 d E =-.106948E-01
3156
+ curvature: -6.37 expect dE=-0.136E-01 dE for cont linesearch -0.134E-07
3157
+ trial: gam= 0.94831 g(F)= 0.213E-02 g(S)= 0.000E+00 ort = 0.254E-05 (trialstep = 0.265E+01)
3158
+ search vector abs. value= 0.489E-02
3159
+ bond charge predicted
3160
+ N E dE d eps ncg rms rms(c)
3161
+ DAV: 1 -0.382930912176E+03 -0.40464E-02 -0.14560E-01 5064 0.690E-01 0.761E-02
3162
+ DAV: 2 -0.382931067084E+03 -0.15491E-03 -0.42342E-03 5968 0.119E-01 0.437E-02
3163
+ DAV: 3 -0.382931044431E+03 0.22653E-04 -0.21175E-04 3631 0.246E-02
3164
+ 16 F= -.38293104E+03 E0= -.38293087E+03 d E =-.420077E-02
3165
+ trial-energy change: -0.004201 1 .order -0.004183 -0.005647 -0.002720
3166
+ step: 5.1094(harm= 5.1094) dis= 0.01348 next Energy= -382.932290 (dE=-0.545E-02)
3167
+ bond charge predicted
3168
+ N E dE d eps ncg rms rms(c)
3169
+ DAV: 1 -0.382932389628E+03 -0.13225E-02 -0.12612E-01 5038 0.643E-01 0.688E-02
3170
+ DAV: 2 -0.382932549636E+03 -0.16001E-03 -0.35768E-03 5976 0.109E-01 0.397E-02
3171
+ DAV: 3 -0.382932534493E+03 0.15144E-04 -0.15889E-04 3438 0.217E-02
3172
+ 17 F= -.38293253E+03 E0= -.38293236E+03 d E =-.569083E-02
3173
+ curvature: -5.86 expect dE=-0.525E-02 dE for cont linesearch -0.163E-04
3174
+ trial: gam= 0.37840 g(F)= 0.897E-03 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.314E+01)
3175
+ search vector abs. value= 0.169E-02
3176
+ reached required accuracy - stopping structural energy minimisation
3177
+ writing wavefunctions
3178
+ * fix calc kpoints:50, in_plane:1.02, vertical:1.04
3179
+ running on 8 total cores
3180
+ distrk: each k-point on 8 cores, 1 groups
3181
+ distr: one band on 8 cores, 1 groups
3182
+ using from now: INCAR
3183
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
3184
+
3185
+ POSCAR found type information on POSCAR Al
3186
+ POSCAR found : 1 types and 104 ions
3187
+ scaLAPACK will be used
3188
+
3189
+ -----------------------------------------------------------------------------
3190
+ | |
3191
+ | W W AA RRRRR N N II N N GGGG !!! |
3192
+ | W W A A R R NN N II NN N G G !!! |
3193
+ | W W A A R R N N N II N N N G !!! |
3194
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
3195
+ | WW WW A A R R N NN II N NN G G |
3196
+ | W W A A R R N N II N N GGGG !!! |
3197
+ | |
3198
+ | For optimal performance we recommend to set |
3199
+ | NCORE= 4 - approx SQRT( number of cores) |
3200
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
3201
+ | This setting can greatly improve the performance of VASP for DFT. |
3202
+ | The default, NCORE=1 might be grossly inefficient |
3203
+ | on modern multi-core architectures or massively parallel machines. |
3204
+ | Do your own testing !!!! |
3205
+ | Unfortunately you need to use the default for GW and RPA calculations. |
3206
+ | (for HF NCORE is supported but not extensively tested yet) |
3207
+ | |
3208
+ -----------------------------------------------------------------------------
3209
+
3210
+ LDA part: xc-table for Pade appr. of Perdew
3211
+ generate k-points for: 5 5 3
3212
+ found WAVECAR, reading the header
3213
+ POSCAR, INCAR and KPOINTS ok, starting setup
3214
+ FFT: planning ...
3215
+ reading WAVECAR
3216
+ the WAVECAR file was read successfully
3217
+ initial charge from wavefunction
3218
+ entering main loop
3219
+ N E dE d eps ncg rms rms(c)
3220
+ DAV: 1 -0.382900769631E+03 -0.38290E+03 -0.20147E-04 3510 0.367E-02 0.409E-02
3221
+ DAV: 2 -0.382900691791E+03 0.77841E-04 -0.13790E-04 3242 0.186E-02
3222
+ 1 F= -.38290069E+03 E0= -.38290069E+03 d E =0.000000E+00
3223
+ writing wavefunctions
3224
+ "104_098"
3225
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
3226
+ * relax calc kpoints:50, in_plane:1.04, vertical:0.98
3227
+ running on 8 total cores
3228
+ distrk: each k-point on 8 cores, 1 groups
3229
+ distr: one band on 8 cores, 1 groups
3230
+ using from now: INCAR
3231
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
3232
+
3233
+ POSCAR found : 1 types and 104 ions
3234
+ scaLAPACK will be used
3235
+
3236
+ -----------------------------------------------------------------------------
3237
+ | |
3238
+ | W W AA RRRRR N N II N N GGGG !!! |
3239
+ | W W A A R R NN N II NN N G G !!! |
3240
+ | W W A A R R N N N II N N N G !!! |
3241
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
3242
+ | WW WW A A R R N NN II N NN G G |
3243
+ | W W A A R R N N II N N GGGG !!! |
3244
+ | |
3245
+ | For optimal performance we recommend to set |
3246
+ | NCORE= 4 - approx SQRT( number of cores) |
3247
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
3248
+ | This setting can greatly improve the performance of VASP for DFT. |
3249
+ | The default, NCORE=1 might be grossly inefficient |
3250
+ | on modern multi-core architectures or massively parallel machines. |
3251
+ | Do your own testing !!!! |
3252
+ | Unfortunately you need to use the default for GW and RPA calculations. |
3253
+ | (for HF NCORE is supported but not extensively tested yet) |
3254
+ | |
3255
+ -----------------------------------------------------------------------------
3256
+
3257
+ LDA part: xc-table for Pade appr. of Perdew
3258
+ generate k-points for: 5 5 3
3259
+ found WAVECAR, reading the header
3260
+ WAVECAR: different cutoff or change in lattice found
3261
+ POSCAR, INCAR and KPOINTS ok, starting setup
3262
+ FFT: planning ...
3263
+ reading WAVECAR
3264
+ the WAVECAR file was read successfully
3265
+ WARNING: dimensions on CHGCAR file are different
3266
+ entering main loop
3267
+ N E dE d eps ncg rms rms(c)
3268
+ DAV: 1 -0.370208275428E+03 -0.37021E+03 -0.24234E+02 5488 0.270E+01 0.107E+01
3269
+ DAV: 2 -0.369019078930E+03 0.11892E+01 -0.11866E+01 5798 0.593E+00 0.659E+00
3270
+ DAV: 3 -0.368055913255E+03 0.96317E+00 -0.22851E+00 5719 0.210E+00 0.144E+00
3271
+ DAV: 4 -0.367995872667E+03 0.60041E-01 -0.14009E-01 5896 0.616E-01 0.513E-01
3272
+ DAV: 5 -0.367983920683E+03 0.11952E-01 -0.30206E-02 5864 0.248E-01 0.115E-01
3273
+ DAV: 6 -0.367983724952E+03 0.19573E-03 -0.35854E-03 5800 0.899E-02 0.340E-02
3274
+ DAV: 7 -0.367983745303E+03 -0.20351E-04 -0.15410E-04 3288 0.217E-02
3275
+ 1 F= -.36798375E+03 E0= -.36798371E+03 d E =-.367984E+03
3276
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
3277
+ trial: gam= 0.00000 g(F)= 0.381E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
3278
+ search vector abs. value= 0.381E+02
3279
+ bond charge predicted
3280
+ N E dE d eps ncg rms rms(c)
3281
+ DAV: 1 -0.379618047624E+03 -0.11634E+02 -0.27458E+02 5211 0.288E+01 0.374E+00
3282
+ DAV: 2 -0.380286120892E+03 -0.66807E+00 -0.25260E+01 5592 0.837E+00 0.231E+00
3283
+ DAV: 3 -0.380080882913E+03 0.20524E+00 -0.13529E+00 5799 0.182E+00 0.109E+00
3284
+ DAV: 4 -0.380046377089E+03 0.34506E-01 -0.19344E-01 5800 0.670E-01 0.352E-01
3285
+ DAV: 5 -0.380047783736E+03 -0.14066E-02 -0.16131E-02 5903 0.218E-01 0.138E-01
3286
+ DAV: 6 -0.380047760663E+03 0.23073E-04 -0.21433E-03 5687 0.713E-02 0.350E-02
3287
+ DAV: 7 -0.380047763286E+03 -0.26226E-05 -0.12650E-04 3439 0.222E-02
3288
+ 2 F= -.38004776E+03 E0= -.38004757E+03 d E =-.120640E+02
3289
+ trial-energy change: -12.064018 1 .order -17.152645 -38.084143 3.778852
3290
+ step: 0.7878(harm= 0.9097) dis= 0.23480 next Energy= -380.497275 (dE=-0.125E+02)
3291
+ bond charge predicted
3292
+ N E dE d eps ncg rms rms(c)
3293
+ DAV: 1 -0.380411302789E+03 -0.36354E+00 -0.12229E+01 5122 0.578E+00 0.844E-01
3294
+ DAV: 2 -0.380391936101E+03 0.19367E-01 -0.68028E-01 5541 0.144E+00 0.418E-01
3295
+ DAV: 3 -0.380384307759E+03 0.76283E-02 -0.36651E-02 5808 0.301E-01 0.174E-01
3296
+ DAV: 4 -0.380383811493E+03 0.49627E-03 -0.54037E-03 5719 0.108E-01 0.593E-02
3297
+ DAV: 5 -0.380383846659E+03 -0.35166E-04 -0.40260E-04 5038 0.335E-02
3298
+ 3 F= -.38038385E+03 E0= -.38038388E+03 d E =-.124001E+02
3299
+ curvature: 0.37 expect dE= 0.407E+00 dE for cont linesearch 0.693E-02
3300
+ ZBRENT: interpolating
3301
+ opt : 0.8264 next Energy= -380.400032 (dE=-0.124E+02)
3302
+ bond charge predicted
3303
+ N E dE d eps ncg rms rms(c)
3304
+ DAV: 1 -0.380398066747E+03 -0.14255E-01 -0.40646E-01 5178 0.107E+00 0.146E-01
3305
+ DAV: 2 -0.380397816749E+03 0.25000E-03 -0.23021E-02 5541 0.264E-01 0.780E-02
3306
+ DAV: 3 -0.380397532207E+03 0.28454E-03 -0.11146E-03 5768 0.532E-02 0.328E-02
3307
+ DAV: 4 -0.380397506076E+03 0.26131E-04 -0.19472E-04 3378 0.212E-02
3308
+ 4 F= -.38039751E+03 E0= -.38039747E+03 d E =-.124138E+02
3309
+ curvature: -0.87 expect dE=-0.972E+00 dE for cont linesearch -0.323E-03
3310
+ trial: gam= 0.03229 g(F)= 0.111E+01 g(S)= 0.000E+00 ort =-0.119E+00 (trialstep = 0.965E+00)
3311
+ search vector abs. value= 0.114E+01
3312
+ bond charge predicted
3313
+ N E dE d eps ncg rms rms(c)
3314
+ DAV: 1 -0.381214989176E+03 -0.81746E+00 -0.68086E+00 5202 0.455E+00 0.597E-01
3315
+ DAV: 2 -0.381209128417E+03 0.58608E-02 -0.47346E-01 5542 0.120E+00 0.289E-01
3316
+ DAV: 3 -0.381206554820E+03 0.25736E-02 -0.17275E-02 5912 0.220E-01 0.149E-01
3317
+ DAV: 4 -0.381205947228E+03 0.60759E-03 -0.32834E-03 5751 0.845E-02 0.432E-02
3318
+ DAV: 5 -0.381205963366E+03 -0.16138E-04 -0.41543E-04 5352 0.333E-02
3319
+ 5 F= -.38120596E+03 E0= -.38120600E+03 d E =-.808457E+00
3320
+ trial-energy change: -0.808457 1 .order -0.812200 -1.068725 -0.555676
3321
+ step: 2.1221(harm= 2.0108) dis= 0.07080 next Energy= -381.532483 (dE=-0.113E+01)
3322
+ bond charge predicted
3323
+ N E dE d eps ncg rms rms(c)
3324
+ DAV: 1 -0.381565449360E+03 -0.35950E+00 -0.96743E+00 5221 0.541E+00 0.737E-01
3325
+ DAV: 2 -0.381552145046E+03 0.13304E-01 -0.70029E-01 5518 0.144E+00 0.323E-01
3326
+ DAV: 3 -0.381549219133E+03 0.29259E-02 -0.24043E-02 5880 0.272E-01 0.182E-01
3327
+ DAV: 4 -0.381548363231E+03 0.85590E-03 -0.55650E-03 5710 0.106E-01 0.501E-02
3328
+ DAV: 5 -0.381548376104E+03 -0.12873E-04 -0.65957E-04 5535 0.417E-02
3329
+ 6 F= -.38154838E+03 E0= -.38154820E+03 d E =-.115087E+01
3330
+ curvature: -1.03 expect dE=-0.142E+00 dE for cont linesearch -0.733E-03
3331
+ ZBRENT: extrapolating
3332
+ opt : 2.1825 next Energy= -381.549239 (dE=-0.115E+01)
3333
+ bond charge predicted
3334
+ N E dE d eps ncg rms rms(c)
3335
+ DAV: 1 -0.381549562190E+03 -0.11990E-02 -0.27501E-02 5398 0.285E-01 0.470E-02
3336
+ DAV: 2 -0.381549458453E+03 0.10374E-03 -0.21716E-03 5535 0.804E-02 0.189E-02
3337
+ DAV: 3 -0.381549450040E+03 0.84127E-05 -0.78551E-05 3166 0.165E-02
3338
+ 7 F= -.38154945E+03 E0= -.38154921E+03 d E =-.115194E+01
3339
+ curvature: -1.21 expect dE=-0.173E+00 dE for cont linesearch -0.318E-04
3340
+ trial: gam= 0.12073 g(F)= 0.143E+00 g(S)= 0.000E+00 ort = 0.549E-02 (trialstep = 0.121E+01)
3341
+ search vector abs. value= 0.161E+00
3342
+ bond charge predicted
3343
+ N E dE d eps ncg rms rms(c)
3344
+ DAV: 1 -0.381694712464E+03 -0.14525E+00 -0.14188E+00 5129 0.205E+00 0.258E-01
3345
+ DAV: 2 -0.381693818046E+03 0.89442E-03 -0.62688E-02 5632 0.460E-01 0.125E-01
3346
+ DAV: 3 -0.381693031752E+03 0.78629E-03 -0.38597E-03 5679 0.963E-02 0.521E-02
3347
+ DAV: 4 -0.381693020878E+03 0.10874E-04 -0.48947E-04 5528 0.337E-02
3348
+ 8 F= -.38169302E+03 E0= -.38169289E+03 d E =-.143571E+00
3349
+ trial-energy change: -0.143571 1 .order -0.143557 -0.173529 -0.113585
3350
+ step: 3.4991(harm= 3.4991) dis= 0.03587 next Energy= -381.800621 (dE=-0.251E+00)
3351
+ bond charge predicted
3352
+ N E dE d eps ncg rms rms(c)
3353
+ DAV: 1 -0.381808888438E+03 -0.11586E+00 -0.51053E+00 5136 0.388E+00 0.493E-01
3354
+ DAV: 2 -0.381804947136E+03 0.39413E-02 -0.22457E-01 5608 0.874E-01 0.240E-01
3355
+ DAV: 3 -0.381802129614E+03 0.28175E-02 -0.15137E-02 5728 0.188E-01 0.942E-02
3356
+ DAV: 4 -0.381802147151E+03 -0.17537E-04 -0.15273E-03 5888 0.624E-02 0.423E-02
3357
+ DAV: 5 -0.381802167841E+03 -0.20691E-04 -0.10086E-04 3104 0.172E-02
3358
+ 9 F= -.38180217E+03 E0= -.38180212E+03 d E =-.252718E+00
3359
+ curvature: -1.96 expect dE=-0.144E+00 dE for cont linesearch -0.864E-05
3360
+ trial: gam= 0.50496 g(F)= 0.735E-01 g(S)= 0.000E+00 ort = 0.842E-03 (trialstep = 0.167E+01)
3361
+ search vector abs. value= 0.115E+00
3362
+ bond charge predicted
3363
+ N E dE d eps ncg rms rms(c)
3364
+ DAV: 1 -0.381905839609E+03 -0.10369E+00 -0.12191E+00 5038 0.210E+00 0.215E-01
3365
+ DAV: 2 -0.381906334352E+03 -0.49474E-03 -0.26170E-02 5920 0.295E-01 0.124E-01
3366
+ DAV: 3 -0.381906297137E+03 0.37214E-04 -0.12232E-03 5872 0.566E-02 0.538E-02
3367
+ DAV: 4 -0.381906315000E+03 -0.17862E-04 -0.13773E-04 3288 0.199E-02
3368
+ 10 F= -.38190631E+03 E0= -.38190605E+03 d E =-.104147E+00
3369
+ ZBRENT: can't locate minimum, use default step
3370
+ trial-energy change: -0.104147 1 .order -0.104654 -0.123212 -0.086097
3371
+ step: 6.6672(harm= 5.5333) dis= 0.06673 next Energy= -382.043146 (dE=-0.241E+00)
3372
+ bond charge predicted
3373
+ N E dE d eps ncg rms rms(c)
3374
+ DAV: 1 -0.382007248074E+03 -0.10095E+00 -0.10950E+01 5016 0.628E+00 0.639E-01
3375
+ DAV: 2 -0.382011902311E+03 -0.46542E-02 -0.23593E-01 5918 0.886E-01 0.368E-01
3376
+ DAV: 3 -0.382011740249E+03 0.16206E-03 -0.10579E-02 5895 0.168E-01 0.163E-01
3377
+ DAV: 4 -0.382011939550E+03 -0.19930E-03 -0.13279E-03 5902 0.593E-02 0.398E-02
3378
+ DAV: 5 -0.382011951466E+03 -0.11916E-04 -0.10594E-04 3245 0.190E-02
3379
+ 11 F= -.38201195E+03 E0= -.38201185E+03 d E =-.209784E+00
3380
+ curvature: -3.95 expect dE=-0.336E+00 dE for cont linesearch -0.238E-02
3381
+ trial: gam= 1.28695 g(F)= 0.851E-01 g(S)= 0.000E+00 ort =-0.833E-02 (trialstep = 0.121E+01)
3382
+ search vector abs. value= 0.255E+00
3383
+ bond charge predicted
3384
+ N E dE d eps ncg rms rms(c)
3385
+ DAV: 1 -0.382081746221E+03 -0.69807E-01 -0.15805E+00 5040 0.231E+00 0.228E-01
3386
+ DAV: 2 -0.382082942272E+03 -0.11961E-02 -0.49323E-02 5783 0.404E-01 0.122E-01
3387
+ DAV: 3 -0.382082795635E+03 0.14664E-03 -0.17875E-03 5879 0.693E-02 0.620E-02
3388
+ DAV: 4 -0.382082819011E+03 -0.23375E-04 -0.22378E-04 3694 0.248E-02
3389
+ 12 F= -.38208282E+03 E0= -.38208255E+03 d E =-.708675E-01
3390
+ trial-energy change: -0.070868 1 .order -0.071261 -0.089840 -0.052682
3391
+ step: 2.9202(harm= 2.9202) dis= 0.04756 next Energy= -382.120558 (dE=-0.109E+00)
3392
+ bond charge predicted
3393
+ N E dE d eps ncg rms rms(c)
3394
+ DAV: 1 -0.382118398337E+03 -0.35603E-01 -0.31917E+00 5033 0.328E+00 0.326E-01
3395
+ DAV: 2 -0.382120865560E+03 -0.24672E-02 -0.10104E-01 5799 0.578E-01 0.175E-01
3396
+ DAV: 3 -0.382120583492E+03 0.28207E-03 -0.36316E-03 5846 0.993E-02 0.903E-02
3397
+ DAV: 4 -0.382120637280E+03 -0.53788E-04 -0.52748E-04 5719 0.364E-02
3398
+ 13 F= -.38212064E+03 E0= -.38212024E+03 d E =-.108686E+00
3399
+ curvature: -5.00 expect dE=-0.924E-01 dE for cont linesearch -0.214E-06
3400
+ trial: gam=-0.00708 g(F)= 0.185E-01 g(S)= 0.000E+00 ort =-0.104E-03 (trialstep = 0.155E+01)
3401
+ search vector abs. value= 0.185E-01
3402
+ bond charge predicted
3403
+ N E dE d eps ncg rms rms(c)
3404
+ DAV: 1 -0.382143566687E+03 -0.22983E-01 -0.27290E-01 5198 0.898E-01 0.111E-01
3405
+ DAV: 2 -0.382143427627E+03 0.13906E-03 -0.13686E-02 5559 0.211E-01 0.534E-02
3406
+ DAV: 3 -0.382143304613E+03 0.12301E-03 -0.66428E-04 5774 0.413E-02 0.237E-02
3407
+ DAV: 4 -0.382143298935E+03 0.56779E-05 -0.81638E-05 2933 0.145E-02
3408
+ 14 F= -.38214330E+03 E0= -.38214292E+03 d E =-.226617E-01
3409
+ trial-energy change: -0.022662 1 .order -0.022570 -0.028646 -0.016493
3410
+ step: 3.6541(harm= 3.6541) dis= 0.01289 next Energy= -382.154398 (dE=-0.338E-01)
3411
+ bond charge predicted
3412
+ N E dE d eps ncg rms rms(c)
3413
+ DAV: 1 -0.382154700027E+03 -0.11395E-01 -0.49976E-01 5154 0.122E+00 0.151E-01
3414
+ DAV: 2 -0.382154491415E+03 0.20861E-03 -0.24817E-02 5607 0.284E-01 0.741E-02
3415
+ DAV: 3 -0.382154264978E+03 0.22644E-03 -0.12401E-03 5814 0.558E-02 0.327E-02
3416
+ DAV: 4 -0.382154257255E+03 0.77224E-05 -0.14984E-04 3118 0.197E-02
3417
+ 15 F= -.38215426E+03 E0= -.38215413E+03 d E =-.336200E-01
3418
+ curvature: -1.83 expect dE=-0.186E-01 dE for cont linesearch -0.529E-05
3419
+ trial: gam= 0.56307 g(F)= 0.102E-01 g(S)= 0.000E+00 ort =-0.231E-03 (trialstep = 0.197E+01)
3420
+ search vector abs. value= 0.158E-01
3421
+ bond charge predicted
3422
+ N E dE d eps ncg rms rms(c)
3423
+ DAV: 1 -0.382169532638E+03 -0.15268E-01 -0.28901E-01 5061 0.975E-01 0.110E-01
3424
+ DAV: 2 -0.382169634162E+03 -0.10152E-03 -0.12451E-02 5694 0.202E-01 0.559E-02
3425
+ DAV: 3 -0.382169603144E+03 0.31018E-04 -0.43510E-04 5550 0.348E-02
3426
+ 16 F= -.38216960E+03 E0= -.38216959E+03 d E =-.153459E-01
3427
+ trial-energy change: -0.015346 1 .order -0.015346 -0.019794 -0.010897
3428
+ step: 4.3852(harm= 4.3852) dis= 0.01828 next Energy= -382.176277 (dE=-0.220E-01)
3429
+ bond charge predicted
3430
+ N E dE d eps ncg rms rms(c)
3431
+ DAV: 1 -0.382176096336E+03 -0.64622E-02 -0.43242E-01 5050 0.119E+00 0.137E-01
3432
+ DAV: 2 -0.382176289527E+03 -0.19319E-03 -0.18771E-02 5686 0.248E-01 0.703E-02
3433
+ DAV: 3 -0.382176257559E+03 0.31968E-04 -0.64660E-04 5864 0.425E-02
3434
+ 17 F= -.38217626E+03 E0= -.38217635E+03 d E =-.220003E-01
3435
+ curvature: -3.44 expect dE=-0.127E-01 dE for cont linesearch -0.348E-09
3436
+ trial: gam= 0.34438 g(F)= 0.370E-02 g(S)= 0.000E+00 ort = 0.126E-05 (trialstep = 0.245E+01)
3437
+ search vector abs. value= 0.557E-02
3438
+ bond charge predicted
3439
+ N E dE d eps ncg rms rms(c)
3440
+ DAV: 1 -0.382183621042E+03 -0.73315E-02 -0.15931E-01 5086 0.711E-01 0.841E-02
3441
+ DAV: 2 -0.382183731175E+03 -0.11013E-03 -0.67550E-03 5815 0.148E-01 0.441E-02
3442
+ DAV: 3 -0.382183716072E+03 0.15103E-04 -0.20834E-04 3758 0.251E-02
3443
+ 18 F= -.38218372E+03 E0= -.38218382E+03 d E =-.745851E-02
3444
+ trial-energy change: -0.007459 1 .order -0.007464 -0.009080 -0.005847
3445
+ step: 6.8934(harm= 6.8934) dis= 0.02416 next Energy= -382.189011 (dE=-0.128E-01)
3446
+ bond charge predicted
3447
+ N E dE d eps ncg rms rms(c)
3448
+ DAV: 1 -0.382188945908E+03 -0.52147E-02 -0.52220E-01 5042 0.129E+00 0.150E-01
3449
+ DAV: 2 -0.382189190109E+03 -0.24420E-03 -0.22616E-02 5791 0.271E-01 0.752E-02
3450
+ DAV: 3 -0.382189164306E+03 0.25803E-04 -0.75349E-04 5847 0.453E-02
3451
+ 19 F= -.38218916E+03 E0= -.38218918E+03 d E =-.129067E-01
3452
+ curvature: -5.19 expect dE=-0.137E-01 dE for cont linesearch -0.162E-05
3453
+ trial: gam= 0.68887 g(F)= 0.264E-02 g(S)= 0.000E+00 ort = 0.418E-04 (trialstep = 0.334E+01)
3454
+ search vector abs. value= 0.534E-02
3455
+ bond charge predicted
3456
+ N E dE d eps ncg rms rms(c)
3457
+ DAV: 1 -0.382194879601E+03 -0.56895E-02 -0.26326E-01 5036 0.927E-01 0.105E-01
3458
+ DAV: 2 -0.382195096537E+03 -0.21694E-03 -0.72405E-03 5903 0.156E-01 0.608E-02
3459
+ DAV: 3 -0.382195052062E+03 0.44474E-04 -0.31870E-04 4510 0.296E-02
3460
+ 20 F= -.38219505E+03 E0= -.38219508E+03 d E =-.588776E-02
3461
+ trial-energy change: -0.005888 1 .order -0.005964 -0.008905 -0.003023
3462
+ step: 5.0596(harm= 5.0596) dis= 0.01142 next Energy= -382.195906 (dE=-0.674E-02)
3463
+ bond charge predicted
3464
+ N E dE d eps ncg rms rms(c)
3465
+ DAV: 1 -0.382195767865E+03 -0.67133E-03 -0.68953E-02 5109 0.475E-01 0.544E-02
3466
+ DAV: 2 -0.382195841271E+03 -0.73406E-04 -0.18418E-03 5934 0.786E-02 0.320E-02
3467
+ DAV: 3 -0.382195834114E+03 0.71565E-05 -0.69482E-05 3090 0.146E-02
3468
+ 21 F= -.38219583E+03 E0= -.38219584E+03 d E =-.666981E-02
3469
+ curvature: -5.07 expect dE=-0.584E-02 dE for cont linesearch -0.280E-06
3470
+ trial: gam= 0.42700 g(F)= 0.115E-02 g(S)= 0.000E+00 ort = 0.172E-04 (trialstep = 0.369E+01)
3471
+ search vector abs. value= 0.214E-02
3472
+ bond charge predicted
3473
+ N E dE d eps ncg rms rms(c)
3474
+ DAV: 1 -0.382197867428E+03 -0.20262E-02 -0.13355E-01 5036 0.663E-01 0.741E-02
3475
+ DAV: 2 -0.382197906115E+03 -0.38687E-04 -0.44468E-03 5848 0.121E-01 0.401E-02
3476
+ DAV: 3 -0.382197875189E+03 0.30926E-04 -0.20594E-04 3500 0.243E-02
3477
+ 22 F= -.38219788E+03 E0= -.38219784E+03 d E =-.204107E-02
3478
+ trial-energy change: -0.002041 1 .order -0.002057 -0.004278 0.000164
3479
+ step: 3.5490(harm= 3.5490) dis= 0.00630 next Energy= -382.197894 (dE=-0.206E-02)
3480
+ reached required accuracy - stopping structural energy minimisation
3481
+ writing wavefunctions
3482
+ * fix calc kpoints:50, in_plane:1.04, vertical:0.98
3483
+ running on 8 total cores
3484
+ distrk: each k-point on 8 cores, 1 groups
3485
+ distr: one band on 8 cores, 1 groups
3486
+ using from now: INCAR
3487
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
3488
+
3489
+ POSCAR found type information on POSCAR Al
3490
+ POSCAR found : 1 types and 104 ions
3491
+ scaLAPACK will be used
3492
+
3493
+ -----------------------------------------------------------------------------
3494
+ | |
3495
+ | W W AA RRRRR N N II N N GGGG !!! |
3496
+ | W W A A R R NN N II NN N G G !!! |
3497
+ | W W A A R R N N N II N N N G !!! |
3498
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
3499
+ | WW WW A A R R N NN II N NN G G |
3500
+ | W W A A R R N N II N N GGGG !!! |
3501
+ | |
3502
+ | For optimal performance we recommend to set |
3503
+ | NCORE= 4 - approx SQRT( number of cores) |
3504
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
3505
+ | This setting can greatly improve the performance of VASP for DFT. |
3506
+ | The default, NCORE=1 might be grossly inefficient |
3507
+ | on modern multi-core architectures or massively parallel machines. |
3508
+ | Do your own testing !!!! |
3509
+ | Unfortunately you need to use the default for GW and RPA calculations. |
3510
+ | (for HF NCORE is supported but not extensively tested yet) |
3511
+ | |
3512
+ -----------------------------------------------------------------------------
3513
+
3514
+ LDA part: xc-table for Pade appr. of Perdew
3515
+ generate k-points for: 5 5 3
3516
+ found WAVECAR, reading the header
3517
+ POSCAR, INCAR and KPOINTS ok, starting setup
3518
+ FFT: planning ...
3519
+ reading WAVECAR
3520
+ the WAVECAR file was read successfully
3521
+ initial charge from wavefunction
3522
+ entering main loop
3523
+ N E dE d eps ncg rms rms(c)
3524
+ DAV: 1 -0.382160434471E+03 -0.38216E+03 -0.21417E-04 3347 0.352E-02 0.546E-02
3525
+ DAV: 2 -0.382160367809E+03 0.66661E-04 -0.76966E-04 5180 0.385E-02
3526
+ 1 F= -.38216037E+03 E0= -.38216037E+03 d E =0.000000E+00
3527
+ writing wavefunctions
3528
+ "104_100"
3529
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
3530
+ * relax calc kpoints:50, in_plane:1.04, vertical:1.00
3531
+ running on 8 total cores
3532
+ distrk: each k-point on 8 cores, 1 groups
3533
+ distr: one band on 8 cores, 1 groups
3534
+ using from now: INCAR
3535
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
3536
+
3537
+ POSCAR found : 1 types and 104 ions
3538
+ scaLAPACK will be used
3539
+
3540
+ -----------------------------------------------------------------------------
3541
+ | |
3542
+ | W W AA RRRRR N N II N N GGGG !!! |
3543
+ | W W A A R R NN N II NN N G G !!! |
3544
+ | W W A A R R N N N II N N N G !!! |
3545
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
3546
+ | WW WW A A R R N NN II N NN G G |
3547
+ | W W A A R R N N II N N GGGG !!! |
3548
+ | |
3549
+ | For optimal performance we recommend to set |
3550
+ | NCORE= 4 - approx SQRT( number of cores) |
3551
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
3552
+ | This setting can greatly improve the performance of VASP for DFT. |
3553
+ | The default, NCORE=1 might be grossly inefficient |
3554
+ | on modern multi-core architectures or massively parallel machines. |
3555
+ | Do your own testing !!!! |
3556
+ | Unfortunately you need to use the default for GW and RPA calculations. |
3557
+ | (for HF NCORE is supported but not extensively tested yet) |
3558
+ | |
3559
+ -----------------------------------------------------------------------------
3560
+
3561
+ LDA part: xc-table for Pade appr. of Perdew
3562
+ generate k-points for: 5 5 3
3563
+ found WAVECAR, reading the header
3564
+ WAVECAR: different cutoff or change in lattice found
3565
+ POSCAR, INCAR and KPOINTS ok, starting setup
3566
+ FFT: planning ...
3567
+ reading WAVECAR
3568
+ the WAVECAR file was read successfully
3569
+ WARNING: dimensions on CHGCAR file are different
3570
+ entering main loop
3571
+ N E dE d eps ncg rms rms(c)
3572
+ DAV: 1 -0.372196164994E+03 -0.37220E+03 -0.30089E+02 5108 0.312E+01 0.105E+01
3573
+ DAV: 2 -0.370962110813E+03 0.12341E+01 -0.10333E+01 5758 0.570E+00 0.649E+00
3574
+ DAV: 3 -0.370010989188E+03 0.95112E+00 -0.20588E+00 5735 0.204E+00 0.152E+00
3575
+ DAV: 4 -0.369947836794E+03 0.63152E-01 -0.14421E-01 5839 0.616E-01 0.488E-01
3576
+ DAV: 5 -0.369935587796E+03 0.12249E-01 -0.28631E-02 5872 0.260E-01 0.141E-01
3577
+ DAV: 6 -0.369935217895E+03 0.36990E-03 -0.64274E-03 5688 0.114E-01 0.449E-02
3578
+ DAV: 7 -0.369935230448E+03 -0.12553E-04 -0.33458E-04 4576 0.318E-02
3579
+ 1 F= -.36993523E+03 E0= -.36993524E+03 d E =-.369935E+03
3580
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
3581
+ trial: gam= 0.00000 g(F)= 0.295E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
3582
+ search vector abs. value= 0.295E+02
3583
+ bond charge predicted
3584
+ N E dE d eps ncg rms rms(c)
3585
+ DAV: 1 -0.380356167054E+03 -0.10421E+02 -0.21423E+02 5235 0.253E+01 0.325E+00
3586
+ DAV: 2 -0.380830902308E+03 -0.47474E+00 -0.19139E+01 5591 0.726E+00 0.201E+00
3587
+ DAV: 3 -0.380669943883E+03 0.16096E+00 -0.10017E+00 5742 0.157E+00 0.957E-01
3588
+ DAV: 4 -0.380642077375E+03 0.27867E-01 -0.16215E-01 5718 0.602E-01 0.300E-01
3589
+ DAV: 5 -0.380643070538E+03 -0.99316E-03 -0.13475E-02 5815 0.197E-01 0.113E-01
3590
+ DAV: 6 -0.380643100095E+03 -0.29558E-04 -0.14248E-03 5736 0.595E-02 0.311E-02
3591
+ DAV: 7 -0.380643095021E+03 0.50741E-05 -0.14216E-04 3550 0.222E-02
3592
+ 2 F= -.38064310E+03 E0= -.38064308E+03 d E =-.107079E+02
3593
+ trial-energy change: -10.707865 1 .order -14.078203 -29.462371 1.305965
3594
+ step: 0.8966(harm= 0.9576) dis= 0.23543 next Energy= -380.714302 (dE=-0.108E+02)
3595
+ bond charge predicted
3596
+ N E dE d eps ncg rms rms(c)
3597
+ DAV: 1 -0.380700925286E+03 -0.57825E-01 -0.22415E+00 5173 0.247E+00 0.352E-01
3598
+ DAV: 2 -0.380697571981E+03 0.33533E-02 -0.13189E-01 5494 0.625E-01 0.171E-01
3599
+ DAV: 3 -0.380696203543E+03 0.13684E-02 -0.64731E-03 5822 0.131E-01 0.778E-02
3600
+ DAV: 4 -0.380696063343E+03 0.14020E-03 -0.13597E-03 5597 0.523E-02 0.240E-02
3601
+ DAV: 5 -0.380696069358E+03 -0.60149E-05 -0.12439E-04 2974 0.190E-02
3602
+ 3 F= -.38069607E+03 E0= -.38069580E+03 d E =-.107608E+02
3603
+ curvature: 0.51 expect dE= 0.417E+00 dE for cont linesearch 0.200E-02
3604
+ ZBRENT: interpolating
3605
+ opt : 0.9180 next Energy= -380.699708 (dE=-0.108E+02)
3606
+ bond charge predicted
3607
+ N E dE d eps ncg rms rms(c)
3608
+ DAV: 1 -0.380699567405E+03 -0.35041E-02 -0.96276E-02 5218 0.515E-01 0.700E-02
3609
+ DAV: 2 -0.380699485774E+03 0.81631E-04 -0.56913E-03 5487 0.130E-01 0.352E-02
3610
+ DAV: 3 -0.380699426551E+03 0.59223E-04 -0.23834E-04 3981 0.266E-02
3611
+ 4 F= -.38069943E+03 E0= -.38069920E+03 d E =-.107642E+02
3612
+ curvature: -0.92 expect dE=-0.771E+00 dE for cont linesearch -0.162E-04
3613
+ trial: gam= 0.02906 g(F)= 0.834E+00 g(S)= 0.000E+00 ort =-0.227E-01 (trialstep = 0.984E+00)
3614
+ search vector abs. value= 0.857E+00
3615
+ bond charge predicted
3616
+ N E dE d eps ncg rms rms(c)
3617
+ DAV: 1 -0.381342574213E+03 -0.64309E+00 -0.52388E+00 5267 0.397E+00 0.530E-01
3618
+ DAV: 2 -0.381337265113E+03 0.53091E-02 -0.37415E-01 5547 0.106E+00 0.246E-01
3619
+ DAV: 3 -0.381335439957E+03 0.18252E-02 -0.13482E-02 5856 0.198E-01 0.132E-01
3620
+ DAV: 4 -0.381334946820E+03 0.49314E-03 -0.27608E-03 5694 0.759E-02 0.373E-02
3621
+ DAV: 5 -0.381334957625E+03 -0.10804E-04 -0.30304E-04 4446 0.291E-02
3622
+ 5 F= -.38133496E+03 E0= -.38133474E+03 d E =-.635531E+00
3623
+ trial-energy change: -0.635531 1 .order -0.638953 -0.819239 -0.458666
3624
+ step: 2.4406(harm= 2.2348) dis= 0.07153 next Energy= -381.663553 (dE=-0.964E+00)
3625
+ bond charge predicted
3626
+ N E dE d eps ncg rms rms(c)
3627
+ DAV: 1 -0.381688928457E+03 -0.35398E+00 -0.11306E+01 5242 0.584E+00 0.766E-01
3628
+ DAV: 2 -0.381675213799E+03 0.13715E-01 -0.78943E-01 5509 0.155E+00 0.346E-01
3629
+ DAV: 3 -0.381672209934E+03 0.30039E-02 -0.29927E-02 5896 0.291E-01 0.183E-01
3630
+ DAV: 4 -0.381671431357E+03 0.77858E-03 -0.49219E-03 5742 0.105E-01 0.564E-02
3631
+ DAV: 5 -0.381671465247E+03 -0.33891E-04 -0.74040E-04 5575 0.439E-02
3632
+ 6 F= -.38167147E+03 E0= -.38167117E+03 d E =-.972039E+00
3633
+ curvature: -1.12 expect dE=-0.103E+00 dE for cont linesearch -0.572E-04
3634
+ trial: gam= 0.10520 g(F)= 0.921E-01 g(S)= 0.000E+00 ort = 0.662E-02 (trialstep = 0.128E+01)
3635
+ search vector abs. value= 0.103E+00
3636
+ bond charge predicted
3637
+ N E dE d eps ncg rms rms(c)
3638
+ DAV: 1 -0.381771078696E+03 -0.99647E-01 -0.98293E-01 5064 0.171E+00 0.208E-01
3639
+ DAV: 2 -0.381770998309E+03 0.80387E-04 -0.44591E-02 5605 0.388E-01 0.104E-01
3640
+ DAV: 3 -0.381770467875E+03 0.53043E-03 -0.27042E-03 5685 0.798E-02 0.410E-02
3641
+ DAV: 4 -0.381770469459E+03 -0.15843E-05 -0.26544E-04 4006 0.272E-02
3642
+ 7 F= -.38177047E+03 E0= -.38177030E+03 d E =-.990042E-01
3643
+ trial-energy change: -0.099004 1 .order -0.098830 -0.118353 -0.079307
3644
+ step: 3.8647(harm= 3.8647) dis= 0.03158 next Energy= -381.850836 (dE=-0.179E+00)
3645
+ bond charge predicted
3646
+ N E dE d eps ncg rms rms(c)
3647
+ DAV: 1 -0.381853642921E+03 -0.83175E-01 -0.40668E+00 5056 0.347E+00 0.433E-01
3648
+ DAV: 2 -0.381851743028E+03 0.18999E-02 -0.18908E-01 5598 0.799E-01 0.210E-01
3649
+ DAV: 3 -0.381849732063E+03 0.20110E-02 -0.11035E-02 5742 0.164E-01 0.906E-02
3650
+ DAV: 4 -0.381849687687E+03 0.44375E-04 -0.14109E-03 5759 0.577E-02 0.372E-02
3651
+ DAV: 5 -0.381849700676E+03 -0.12989E-04 -0.89924E-05 3037 0.163E-02
3652
+ 8 F= -.38184970E+03 E0= -.38184968E+03 d E =-.178235E+00
3653
+ curvature: -2.14 expect dE=-0.864E-01 dE for cont linesearch -0.115E-04
3654
+ trial: gam= 0.44052 g(F)= 0.403E-01 g(S)= 0.000E+00 ort =-0.742E-03 (trialstep = 0.179E+01)
3655
+ search vector abs. value= 0.597E-01
3656
+ bond charge predicted
3657
+ N E dE d eps ncg rms rms(c)
3658
+ DAV: 1 -0.381910775765E+03 -0.61088E-01 -0.72326E-01 5030 0.161E+00 0.158E-01
3659
+ DAV: 2 -0.381911237257E+03 -0.46149E-03 -0.14476E-02 5903 0.221E-01 0.932E-02
3660
+ DAV: 3 -0.381911216193E+03 0.21065E-04 -0.68969E-04 5823 0.426E-02
3661
+ 9 F= -.38191122E+03 E0= -.38191125E+03 d E =-.615155E-01
3662
+ trial-energy change: -0.061516 1 .order -0.061437 -0.071696 -0.051177
3663
+ step: 6.2649(harm= 6.2649) dis= 0.05216 next Energy= -381.974960 (dE=-0.125E+00)
3664
+ bond charge predicted
3665
+ N E dE d eps ncg rms rms(c)
3666
+ DAV: 1 -0.381975712337E+03 -0.64475E-01 -0.44971E+00 5018 0.402E+00 0.403E-01
3667
+ DAV: 2 -0.381978805698E+03 -0.30934E-02 -0.90556E-02 5895 0.554E-01 0.237E-01
3668
+ DAV: 3 -0.381978739882E+03 0.65816E-04 -0.42875E-03 5903 0.107E-01 0.958E-02
3669
+ DAV: 4 -0.381978821292E+03 -0.81410E-04 -0.53396E-04 5661 0.382E-02
3670
+ 10 F= -.38197882E+03 E0= -.38197903E+03 d E =-.129121E+00
3671
+ curvature: -4.67 expect dE=-0.156E+00 dE for cont linesearch -0.341E-03
3672
+ trial: gam= 0.78996 g(F)= 0.334E-01 g(S)= 0.000E+00 ort = 0.209E-02 (trialstep = 0.217E+01)
3673
+ search vector abs. value= 0.739E-01
3674
+ bond charge predicted
3675
+ N E dE d eps ncg rms rms(c)
3676
+ DAV: 1 -0.382028680116E+03 -0.49940E-01 -0.16297E+00 5061 0.229E+00 0.236E-01
3677
+ DAV: 2 -0.382029877085E+03 -0.11970E-02 -0.62339E-02 5711 0.451E-01 0.122E-01
3678
+ DAV: 3 -0.382029596641E+03 0.28044E-03 -0.23704E-03 5880 0.785E-02 0.601E-02
3679
+ DAV: 4 -0.382029607777E+03 -0.11136E-04 -0.30558E-04 4510 0.281E-02
3680
+ 11 F= -.38202961E+03 E0= -.38202969E+03 d E =-.507865E-01
3681
+ trial-energy change: -0.050786 1 .order -0.051376 -0.075993 -0.026759
3682
+ step: 3.5026(harm= 3.3478) dis= 0.03086 next Energy= -382.037698 (dE=-0.589E-01)
3683
+ bond charge predicted
3684
+ N E dE d eps ncg rms rms(c)
3685
+ DAV: 1 -0.382037147827E+03 -0.75512E-02 -0.61928E-01 5071 0.141E+00 0.150E-01
3686
+ DAV: 2 -0.382037503494E+03 -0.35567E-03 -0.24294E-02 5703 0.280E-01 0.768E-02
3687
+ DAV: 3 -0.382037407308E+03 0.96186E-04 -0.90019E-04 5840 0.490E-02
3688
+ 12 F= -.38203741E+03 E0= -.38203725E+03 d E =-.585860E-01
3689
+ curvature: -3.47 expect dE=-0.205E-01 dE for cont linesearch -0.967E-05
3690
+ trial: gam= 0.24876 g(F)= 0.592E-02 g(S)= 0.000E+00 ort =-0.454E-03 (trialstep = 0.244E+01)
3691
+ search vector abs. value= 0.103E-01
3692
+ bond charge predicted
3693
+ N E dE d eps ncg rms rms(c)
3694
+ DAV: 1 -0.382049566398E+03 -0.12063E-01 -0.26295E-01 5052 0.923E-01 0.104E-01
3695
+ DAV: 2 -0.382049725163E+03 -0.15876E-03 -0.79282E-03 5848 0.161E-01 0.562E-02
3696
+ DAV: 3 -0.382049692555E+03 0.32608E-04 -0.31993E-04 4599 0.299E-02
3697
+ 13 F= -.38204969E+03 E0= -.38204945E+03 d E =-.122852E-01
3698
+ trial-energy change: -0.012285 1 .order -0.012229 -0.014149 -0.010310
3699
+ step: 8.9784(harm= 8.9784) dis= 0.02673 next Energy= -382.063485 (dE=-0.261E-01)
3700
+ bond charge predicted
3701
+ N E dE d eps ncg rms rms(c)
3702
+ DAV: 1 -0.382060835282E+03 -0.11110E-01 -0.18880E+00 5016 0.248E+00 0.255E-01
3703
+ DAV: 2 -0.382062411930E+03 -0.15766E-02 -0.56249E-02 5832 0.429E-01 0.138E-01
3704
+ DAV: 3 -0.382062248736E+03 0.16319E-03 -0.21739E-03 5823 0.778E-02 0.718E-02
3705
+ DAV: 4 -0.382062291115E+03 -0.42379E-04 -0.39194E-04 5360 0.303E-02
3706
+ 14 F= -.38206229E+03 E0= -.38206216E+03 d E =-.248838E-01
3707
+ curvature: -7.94 expect dE=-0.633E-01 dE for cont linesearch -0.243E-03
3708
+ trial: gam= 1.44146 g(F)= 0.798E-02 g(S)= 0.000E+00 ort =-0.561E-03 (trialstep = 0.139E+01)
3709
+ search vector abs. value= 0.277E-01
3710
+ bond charge predicted
3711
+ N E dE d eps ncg rms rms(c)
3712
+ DAV: 1 -0.382070451430E+03 -0.82027E-02 -0.21633E-01 5034 0.848E-01 0.868E-02
3713
+ DAV: 2 -0.382070723230E+03 -0.27180E-03 -0.51392E-03 5935 0.131E-01 0.507E-02
3714
+ DAV: 3 -0.382070718174E+03 0.50556E-05 -0.20262E-04 3678 0.247E-02
3715
+ 15 F= -.38207072E+03 E0= -.38207063E+03 d E =-.842706E-02
3716
+ trial-energy change: -0.008427 1 .order -0.008455 -0.009956 -0.006953
3717
+ step: 4.6017(harm= 4.6017) dis= 0.02978 next Energy= -382.078795 (dE=-0.165E-01)
3718
+ bond charge predicted
3719
+ N E dE d eps ncg rms rms(c)
3720
+ DAV: 1 -0.382077134485E+03 -0.64113E-02 -0.11646E+00 5018 0.197E+00 0.193E-01
3721
+ DAV: 2 -0.382078654444E+03 -0.15200E-02 -0.28091E-02 5927 0.305E-01 0.112E-01
3722
+ DAV: 3 -0.382078637637E+03 0.16806E-04 -0.11627E-03 5792 0.562E-02 0.449E-02
3723
+ DAV: 4 -0.382078665823E+03 -0.28186E-04 -0.10816E-04 3237 0.187E-02
3724
+ 16 F= -.38207867E+03 E0= -.38207858E+03 d E =-.163747E-01
3725
+ curvature: -8.89 expect dE=-0.370E-01 dE for cont linesearch -0.988E-05
3726
+ trial: gam= 0.31450 g(F)= 0.417E-02 g(S)= 0.000E+00 ort =-0.175E-03 (trialstep = 0.203E+01)
3727
+ search vector abs. value= 0.680E-02
3728
+ bond charge predicted
3729
+ N E dE d eps ncg rms rms(c)
3730
+ DAV: 1 -0.382084838839E+03 -0.62012E-02 -0.15533E-01 5058 0.679E-01 0.774E-02
3731
+ DAV: 2 -0.382084961724E+03 -0.12288E-03 -0.68659E-03 5806 0.151E-01 0.405E-02
3732
+ DAV: 3 -0.382084902011E+03 0.59712E-04 -0.29375E-04 4256 0.287E-02
3733
+ 17 F= -.38208490E+03 E0= -.38208478E+03 d E =-.623619E-02
3734
+ trial-energy change: -0.006236 1 .order -0.006198 -0.008353 -0.004042
3735
+ step: 3.9348(harm= 3.9348) dis= 0.01438 next Energy= -382.086759 (dE=-0.809E-02)
3736
+ bond charge predicted
3737
+ N E dE d eps ncg rms rms(c)
3738
+ DAV: 1 -0.382086698018E+03 -0.17363E-02 -0.13603E-01 5099 0.636E-01 0.765E-02
3739
+ DAV: 2 -0.382086806981E+03 -0.10896E-03 -0.59356E-03 5814 0.140E-01 0.408E-02
3740
+ DAV: 3 -0.382086757848E+03 0.49132E-04 -0.25171E-04 3824 0.268E-02
3741
+ 18 F= -.38208676E+03 E0= -.38208662E+03 d E =-.809203E-02
3742
+ curvature: -3.25 expect dE=-0.548E-02 dE for cont linesearch -0.273E-05
3743
+ trial: gam= 0.44197 g(F)= 0.168E-02 g(S)= 0.000E+00 ort =-0.756E-04 (trialstep = 0.241E+01)
3744
+ search vector abs. value= 0.295E-02
3745
+ bond charge predicted
3746
+ N E dE d eps ncg rms rms(c)
3747
+ DAV: 1 -0.382089761850E+03 -0.29549E-02 -0.77810E-02 5064 0.502E-01 0.590E-02
3748
+ DAV: 2 -0.382089822854E+03 -0.61004E-04 -0.25294E-03 5888 0.910E-02 0.339E-02
3749
+ DAV: 3 -0.382089809304E+03 0.13550E-04 -0.91338E-05 3103 0.164E-02
3750
+ 19 F= -.38208981E+03 E0= -.38208965E+03 d E =-.305146E-02
3751
+ trial-energy change: -0.003051 1 .order -0.003021 -0.003983 -0.002060
3752
+ step: 4.9954(harm= 4.9954) dis= 0.01328 next Energy= -382.090883 (dE=-0.412E-02)
3753
+ reached required accuracy - stopping structural energy minimisation
3754
+ writing wavefunctions
3755
+ * fix calc kpoints:50, in_plane:1.04, vertical:1.00
3756
+ running on 8 total cores
3757
+ distrk: each k-point on 8 cores, 1 groups
3758
+ distr: one band on 8 cores, 1 groups
3759
+ using from now: INCAR
3760
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
3761
+
3762
+ POSCAR found type information on POSCAR Al
3763
+ POSCAR found : 1 types and 104 ions
3764
+ scaLAPACK will be used
3765
+
3766
+ -----------------------------------------------------------------------------
3767
+ | |
3768
+ | W W AA RRRRR N N II N N GGGG !!! |
3769
+ | W W A A R R NN N II NN N G G !!! |
3770
+ | W W A A R R N N N II N N N G !!! |
3771
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
3772
+ | WW WW A A R R N NN II N NN G G |
3773
+ | W W A A R R N N II N N GGGG !!! |
3774
+ | |
3775
+ | For optimal performance we recommend to set |
3776
+ | NCORE= 4 - approx SQRT( number of cores) |
3777
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
3778
+ | This setting can greatly improve the performance of VASP for DFT. |
3779
+ | The default, NCORE=1 might be grossly inefficient |
3780
+ | on modern multi-core architectures or massively parallel machines. |
3781
+ | Do your own testing !!!! |
3782
+ | Unfortunately you need to use the default for GW and RPA calculations. |
3783
+ | (for HF NCORE is supported but not extensively tested yet) |
3784
+ | |
3785
+ -----------------------------------------------------------------------------
3786
+
3787
+ LDA part: xc-table for Pade appr. of Perdew
3788
+ generate k-points for: 5 5 3
3789
+ found WAVECAR, reading the header
3790
+ POSCAR, INCAR and KPOINTS ok, starting setup
3791
+ FFT: planning ...
3792
+ reading WAVECAR
3793
+ the WAVECAR file was read successfully
3794
+ initial charge from wavefunction
3795
+ entering main loop
3796
+ N E dE d eps ncg rms rms(c)
3797
+ DAV: 1 -0.382069589323E+03 -0.38207E+03 -0.16094E-04 2909 0.314E-02 0.491E-02
3798
+ DAV: 2 -0.382069548825E+03 0.40498E-04 -0.12051E-04 2892 0.172E-02
3799
+ 1 F= -.38206955E+03 E0= -.38206955E+03 d E =0.000000E+00
3800
+ writing wavefunctions
3801
+ "104_102"
3802
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
3803
+ * relax calc kpoints:50, in_plane:1.04, vertical:1.02
3804
+ running on 8 total cores
3805
+ distrk: each k-point on 8 cores, 1 groups
3806
+ distr: one band on 8 cores, 1 groups
3807
+ using from now: INCAR
3808
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
3809
+
3810
+ POSCAR found : 1 types and 104 ions
3811
+ scaLAPACK will be used
3812
+
3813
+ -----------------------------------------------------------------------------
3814
+ | |
3815
+ | W W AA RRRRR N N II N N GGGG !!! |
3816
+ | W W A A R R NN N II NN N G G !!! |
3817
+ | W W A A R R N N N II N N N G !!! |
3818
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
3819
+ | WW WW A A R R N NN II N NN G G |
3820
+ | W W A A R R N N II N N GGGG !!! |
3821
+ | |
3822
+ | For optimal performance we recommend to set |
3823
+ | NCORE= 4 - approx SQRT( number of cores) |
3824
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
3825
+ | This setting can greatly improve the performance of VASP for DFT. |
3826
+ | The default, NCORE=1 might be grossly inefficient |
3827
+ | on modern multi-core architectures or massively parallel machines. |
3828
+ | Do your own testing !!!! |
3829
+ | Unfortunately you need to use the default for GW and RPA calculations. |
3830
+ | (for HF NCORE is supported but not extensively tested yet) |
3831
+ | |
3832
+ -----------------------------------------------------------------------------
3833
+
3834
+ LDA part: xc-table for Pade appr. of Perdew
3835
+ generate k-points for: 5 5 3
3836
+ found WAVECAR, reading the header
3837
+ WAVECAR: different cutoff or change in lattice found
3838
+ POSCAR, INCAR and KPOINTS ok, starting setup
3839
+ FFT: planning ...
3840
+ reading WAVECAR
3841
+ the WAVECAR file was read successfully
3842
+ WARNING: dimensions on CHGCAR file are different
3843
+ entering main loop
3844
+ N E dE d eps ncg rms rms(c)
3845
+ DAV: 1 -0.373436163743E+03 -0.37344E+03 -0.27436E+02 5124 0.295E+01 0.103E+01
3846
+ DAV: 2 -0.372256590166E+03 0.11796E+01 -0.95275E+00 5748 0.548E+00 0.637E+00
3847
+ DAV: 3 -0.371327307948E+03 0.92928E+00 -0.19452E+00 5669 0.198E+00 0.132E+00
3848
+ DAV: 4 -0.371275594302E+03 0.51714E-01 -0.12281E-01 5960 0.574E-01 0.454E-01
3849
+ DAV: 5 -0.371265310031E+03 0.10284E-01 -0.26375E-02 5847 0.231E-01 0.109E-01
3850
+ DAV: 6 -0.371265216120E+03 0.93911E-04 -0.35032E-03 5832 0.881E-02 0.363E-02
3851
+ DAV: 7 -0.371265242708E+03 -0.26588E-04 -0.13336E-04 3136 0.205E-02
3852
+ 1 F= -.37126524E+03 E0= -.37126511E+03 d E =-.371265E+03
3853
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
3854
+ trial: gam= 0.00000 g(F)= 0.226E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
3855
+ search vector abs. value= 0.226E+02
3856
+ bond charge predicted
3857
+ N E dE d eps ncg rms rms(c)
3858
+ DAV: 1 -0.380317546203E+03 -0.90523E+01 -0.16529E+02 5194 0.220E+01 0.277E+00
3859
+ DAV: 2 -0.380698053233E+03 -0.38051E+00 -0.14463E+01 5563 0.626E+00 0.176E+00
3860
+ DAV: 3 -0.380567389838E+03 0.13066E+00 -0.72433E-01 5703 0.134E+00 0.863E-01
3861
+ DAV: 4 -0.380544130651E+03 0.23259E-01 -0.14397E-01 5670 0.553E-01 0.262E-01
3862
+ DAV: 5 -0.380544523843E+03 -0.39319E-03 -0.14048E-02 5599 0.195E-01 0.111E-01
3863
+ DAV: 6 -0.380544575680E+03 -0.51838E-04 -0.11492E-03 5807 0.558E-02 0.323E-02
3864
+ DAV: 7 -0.380544575040E+03 0.64015E-06 -0.15073E-04 3479 0.220E-02
3865
+ 2 F= -.38054458E+03 E0= -.38054434E+03 d E =-.927933E+01
3866
+ trial-energy change: -9.279332 1 .order -11.461431 -22.644913 -0.277949
3867
+ step: 1.0314(harm= 1.0124) dis= 0.23781 next Energy= -380.548866 (dE=-0.928E+01)
3868
+ bond charge predicted
3869
+ N E dE d eps ncg rms rms(c)
3870
+ DAV: 1 -0.380547928975E+03 -0.33533E-02 -0.15851E-01 5258 0.657E-01 0.906E-02
3871
+ DAV: 2 -0.380547770489E+03 0.15849E-03 -0.90495E-03 5511 0.165E-01 0.444E-02
3872
+ DAV: 3 -0.380547669735E+03 0.10075E-03 -0.44803E-04 5703 0.337E-02 0.186E-02
3873
+ DAV: 4 -0.380547665075E+03 0.46608E-05 -0.64328E-05 2920 0.123E-02
3874
+ 3 F= -.38054767E+03 E0= -.38054734E+03 d E =-.928242E+01
3875
+ curvature: 0.67 expect dE= 0.415E+00 dE for cont linesearch 0.180E-03
3876
+ trial: gam= 0.03084 g(F)= 0.620E+00 g(S)= 0.000E+00 ort =-0.781E-01 (trialstep = 0.101E+01)
3877
+ search vector abs. value= 0.637E+00
3878
+ bond charge predicted
3879
+ N E dE d eps ncg rms rms(c)
3880
+ DAV: 1 -0.381048248889E+03 -0.50058E+00 -0.40333E+00 5207 0.347E+00 0.463E-01
3881
+ DAV: 2 -0.381044333846E+03 0.39150E-02 -0.29169E-01 5511 0.927E-01 0.215E-01
3882
+ DAV: 3 -0.381042889978E+03 0.14439E-02 -0.10646E-02 5911 0.177E-01 0.119E-01
3883
+ DAV: 4 -0.381042484563E+03 0.40541E-03 -0.24624E-03 5638 0.705E-02 0.333E-02
3884
+ DAV: 5 -0.381042491318E+03 -0.67547E-05 -0.24876E-04 4007 0.266E-02
3885
+ 4 F= -.38104249E+03 E0= -.38104237E+03 d E =-.494826E+00
3886
+ trial-energy change: -0.494826 1 .order -0.496832 -0.621883 -0.371782
3887
+ step: 2.7264(harm= 2.5021) dis= 0.07011 next Energy= -381.350239 (dE=-0.803E+00)
3888
+ bond charge predicted
3889
+ N E dE d eps ncg rms rms(c)
3890
+ DAV: 1 -0.381368710207E+03 -0.32623E+00 -0.11584E+01 5215 0.588E+00 0.750E-01
3891
+ DAV: 2 -0.381359991579E+03 0.87186E-02 -0.79495E-01 5542 0.155E+00 0.345E-01
3892
+ DAV: 3 -0.381356966757E+03 0.30248E-02 -0.29625E-02 5896 0.290E-01 0.187E-01
3893
+ DAV: 4 -0.381356140827E+03 0.82593E-03 -0.51899E-03 5727 0.106E-01 0.557E-02
3894
+ DAV: 5 -0.381356180998E+03 -0.40171E-04 -0.66797E-04 5608 0.421E-02
3895
+ 5 F= -.38135618E+03 E0= -.38135613E+03 d E =-.808516E+00
3896
+ curvature: -1.26 expect dE=-0.857E-01 dE for cont linesearch -0.590E-04
3897
+ trial: gam= 0.10147 g(F)= 0.680E-01 g(S)= 0.000E+00 ort = 0.546E-02 (trialstep = 0.135E+01)
3898
+ search vector abs. value= 0.756E-01
3899
+ bond charge predicted
3900
+ N E dE d eps ncg rms rms(c)
3901
+ DAV: 1 -0.381435273602E+03 -0.79133E-01 -0.82978E-01 5084 0.156E+00 0.205E-01
3902
+ DAV: 2 -0.381434377815E+03 0.89579E-03 -0.39262E-02 5534 0.364E-01 0.964E-02
3903
+ DAV: 3 -0.381433881735E+03 0.49608E-03 -0.27852E-03 5694 0.789E-02 0.353E-02
3904
+ DAV: 4 -0.381433894529E+03 -0.12794E-04 -0.20974E-04 3717 0.252E-02
3905
+ 6 F= -.38143389E+03 E0= -.38143394E+03 d E =-.777135E-01
3906
+ trial-energy change: -0.077714 1 .order -0.077639 -0.092519 -0.062759
3907
+ step: 4.1979(harm= 4.1979) dis= 0.03477 next Energy= -381.499995 (dE=-0.144E+00)
3908
+ bond charge predicted
3909
+ N E dE d eps ncg rms rms(c)
3910
+ DAV: 1 -0.381496008246E+03 -0.62127E-01 -0.36981E+00 5088 0.329E+00 0.391E-01
3911
+ DAV: 2 -0.381496696272E+03 -0.68803E-03 -0.17047E-01 5574 0.761E-01 0.191E-01
3912
+ DAV: 3 -0.381494856696E+03 0.18396E-02 -0.94348E-03 5687 0.152E-01 0.814E-02
3913
+ DAV: 4 -0.381494835705E+03 0.20992E-04 -0.12691E-03 5783 0.542E-02 0.344E-02
3914
+ DAV: 5 -0.381494844827E+03 -0.91218E-05 -0.10374E-04 3005 0.163E-02
3915
+ 7 F= -.38149484E+03 E0= -.38149461E+03 d E =-.138664E+00
3916
+ curvature: -2.32 expect dE=-0.609E-01 dE for cont linesearch -0.624E-03
3917
+ trial: gam= 0.45102 g(F)= 0.263E-01 g(S)= 0.000E+00 ort =-0.451E-02 (trialstep = 0.192E+01)
3918
+ search vector abs. value= 0.376E-01
3919
+ bond charge predicted
3920
+ N E dE d eps ncg rms rms(c)
3921
+ DAV: 1 -0.381534180027E+03 -0.39344E-01 -0.52254E-01 5052 0.136E+00 0.131E-01
3922
+ DAV: 2 -0.381534540639E+03 -0.36061E-03 -0.94949E-03 5927 0.180E-01 0.790E-02
3923
+ DAV: 3 -0.381534522768E+03 0.17871E-04 -0.50685E-04 5535 0.364E-02
3924
+ 8 F= -.38153452E+03 E0= -.38153437E+03 d E =-.396779E-01
3925
+ trial-energy change: -0.039678 1 .order -0.039713 -0.046546 -0.032880
3926
+ step: 6.5389(harm= 6.5389) dis= 0.04373 next Energy= -381.574113 (dE=-0.793E-01)
3927
+ bond charge predicted
3928
+ N E dE d eps ncg rms rms(c)
3929
+ DAV: 1 -0.381572663091E+03 -0.38122E-01 -0.30230E+00 5016 0.328E+00 0.318E-01
3930
+ DAV: 2 -0.381574955940E+03 -0.22928E-02 -0.55158E-02 5944 0.434E-01 0.192E-01
3931
+ DAV: 3 -0.381574919596E+03 0.36343E-04 -0.28237E-03 5792 0.866E-02 0.715E-02
3932
+ DAV: 4 -0.381574965617E+03 -0.46021E-04 -0.34075E-04 4496 0.313E-02
3933
+ 9 F= -.38157497E+03 E0= -.38157493E+03 d E =-.801208E-01
3934
+ curvature: -5.07 expect dE=-0.114E+00 dE for cont linesearch -0.519E-05
3935
+ trial: gam= 0.72997 g(F)= 0.225E-01 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.249E+01)
3936
+ search vector abs. value= 0.429E-01
3937
+ bond charge predicted
3938
+ N E dE d eps ncg rms rms(c)
3939
+ DAV: 1 -0.381610920032E+03 -0.36000E-01 -0.12701E+00 5115 0.201E+00 0.203E-01
3940
+ DAV: 2 -0.381612172815E+03 -0.12528E-02 -0.53024E-02 5672 0.415E-01 0.104E-01
3941
+ DAV: 3 -0.381611978650E+03 0.19416E-03 -0.18188E-03 5920 0.696E-02 0.524E-02
3942
+ DAV: 4 -0.381611980529E+03 -0.18788E-05 -0.23880E-04 3792 0.250E-02
3943
+ 10 F= -.38161198E+03 E0= -.38161190E+03 d E =-.370149E-01
3944
+ trial-energy change: -0.037015 1 .order -0.037105 -0.056572 -0.017638
3945
+ step: 3.6249(harm= 3.6249) dis= 0.02686 next Energy= -381.616066 (dE=-0.411E-01)
3946
+ bond charge predicted
3947
+ N E dE d eps ncg rms rms(c)
3948
+ DAV: 1 -0.381615646680E+03 -0.36680E-02 -0.26037E-01 5127 0.913E-01 0.925E-02
3949
+ DAV: 2 -0.381615954840E+03 -0.30816E-03 -0.10816E-02 5664 0.187E-01 0.481E-02
3950
+ DAV: 3 -0.381615920101E+03 0.34739E-04 -0.34116E-04 5024 0.311E-02
3951
+ 11 F= -.38161592E+03 E0= -.38161586E+03 d E =-.409545E-01
3952
+ curvature: -3.43 expect dE=-0.111E-01 dE for cont linesearch -0.525E-06
3953
+ trial: gam= 0.17307 g(F)= 0.323E-02 g(S)= 0.000E+00 ort =-0.810E-04 (trialstep = 0.272E+01)
3954
+ search vector abs. value= 0.448E-02
3955
+ bond charge predicted
3956
+ N E dE d eps ncg rms rms(c)
3957
+ DAV: 1 -0.381623085678E+03 -0.71308E-02 -0.14851E-01 5072 0.691E-01 0.732E-02
3958
+ DAV: 2 -0.381623229190E+03 -0.14351E-03 -0.57651E-03 5736 0.136E-01 0.375E-02
3959
+ DAV: 3 -0.381623220129E+03 0.90611E-05 -0.16231E-04 3590 0.227E-02
3960
+ 12 F= -.38162322E+03 E0= -.38162317E+03 d E =-.730003E-02
3961
+ trial-energy change: -0.007300 1 .order -0.007240 -0.008741 -0.005739
3962
+ step: 7.9211(harm= 7.9211) dis= 0.01548 next Energy= -381.628644 (dE=-0.127E-01)
3963
+ bond charge predicted
3964
+ N E dE d eps ncg rms rms(c)
3965
+ DAV: 1 -0.381628176916E+03 -0.49477E-02 -0.53707E-01 5042 0.132E+00 0.142E-01
3966
+ DAV: 2 -0.381628485440E+03 -0.30852E-03 -0.21388E-02 5728 0.261E-01 0.700E-02
3967
+ DAV: 3 -0.381628461603E+03 0.23837E-04 -0.70197E-04 5832 0.450E-02
3968
+ 13 F= -.38162846E+03 E0= -.38162850E+03 d E =-.125415E-01
3969
+ curvature: -5.53 expect dE=-0.181E-01 dE for cont linesearch -0.215E-06
3970
+ trial: gam= 1.01920 g(F)= 0.328E-02 g(S)= 0.000E+00 ort =-0.132E-04 (trialstep = 0.213E+01)
3971
+ search vector abs. value= 0.790E-02
3972
+ bond charge predicted
3973
+ N E dE d eps ncg rms rms(c)
3974
+ DAV: 1 -0.381634299621E+03 -0.58142E-02 -0.14009E-01 5070 0.687E-01 0.733E-02
3975
+ DAV: 2 -0.381634467060E+03 -0.16744E-03 -0.27456E-03 6000 0.968E-02 0.443E-02
3976
+ DAV: 3 -0.381634467534E+03 -0.47378E-06 -0.13588E-04 3368 0.202E-02
3977
+ 14 F= -.38163447E+03 E0= -.38163450E+03 d E =-.600593E-02
3978
+ trial-energy change: -0.006006 1 .order -0.005984 -0.006956 -0.005012
3979
+ step: 7.6300(harm= 7.6300) dis= 0.02678 next Energy= -381.640905 (dE=-0.124E-01)
3980
+ bond charge predicted
3981
+ N E dE d eps ncg rms rms(c)
3982
+ DAV: 1 -0.381639784526E+03 -0.53175E-02 -0.93471E-01 5032 0.178E+00 0.170E-01
3983
+ DAV: 2 -0.381640954207E+03 -0.11697E-02 -0.17959E-02 6016 0.247E-01 0.103E-01
3984
+ DAV: 3 -0.381640957566E+03 -0.33588E-05 -0.86536E-04 5696 0.488E-02
3985
+ 15 F= -.38164096E+03 E0= -.38164092E+03 d E =-.124960E-01
3986
+ curvature: -9.25 expect dE=-0.191E-01 dE for cont linesearch -0.604E-05
3987
+ trial: gam= 0.60171 g(F)= 0.206E-02 g(S)= 0.000E+00 ort =-0.718E-04 (trialstep = 0.323E+01)
3988
+ search vector abs. value= 0.484E-02
3989
+ bond charge predicted
3990
+ N E dE d eps ncg rms rms(c)
3991
+ DAV: 1 -0.381644643454E+03 -0.36892E-02 -0.24592E-01 5083 0.871E-01 0.992E-02
3992
+ DAV: 2 -0.381644954407E+03 -0.31095E-03 -0.89276E-03 5912 0.173E-01 0.559E-02
3993
+ DAV: 3 -0.381644884075E+03 0.70333E-04 -0.46542E-04 5488 0.348E-02
3994
+ 16 F= -.38164488E+03 E0= -.38164484E+03 d E =-.392651E-02
3995
+ trial-energy change: -0.003927 1 .order -0.003806 -0.006528 -0.001085
3996
+ step: 3.8761(harm= 3.8761) dis= 0.01095 next Energy= -381.644872 (dE=-0.391E-02)
3997
+ reached required accuracy - stopping structural energy minimisation
3998
+ writing wavefunctions
3999
+ * fix calc kpoints:50, in_plane:1.04, vertical:1.02
4000
+ running on 8 total cores
4001
+ distrk: each k-point on 8 cores, 1 groups
4002
+ distr: one band on 8 cores, 1 groups
4003
+ using from now: INCAR
4004
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
4005
+
4006
+ POSCAR found type information on POSCAR Al
4007
+ POSCAR found : 1 types and 104 ions
4008
+ scaLAPACK will be used
4009
+
4010
+ -----------------------------------------------------------------------------
4011
+ | |
4012
+ | W W AA RRRRR N N II N N GGGG !!! |
4013
+ | W W A A R R NN N II NN N G G !!! |
4014
+ | W W A A R R N N N II N N N G !!! |
4015
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
4016
+ | WW WW A A R R N NN II N NN G G |
4017
+ | W W A A R R N N II N N GGGG !!! |
4018
+ | |
4019
+ | For optimal performance we recommend to set |
4020
+ | NCORE= 4 - approx SQRT( number of cores) |
4021
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
4022
+ | This setting can greatly improve the performance of VASP for DFT. |
4023
+ | The default, NCORE=1 might be grossly inefficient |
4024
+ | on modern multi-core architectures or massively parallel machines. |
4025
+ | Do your own testing !!!! |
4026
+ | Unfortunately you need to use the default for GW and RPA calculations. |
4027
+ | (for HF NCORE is supported but not extensively tested yet) |
4028
+ | |
4029
+ -----------------------------------------------------------------------------
4030
+
4031
+ LDA part: xc-table for Pade appr. of Perdew
4032
+ generate k-points for: 5 5 3
4033
+ found WAVECAR, reading the header
4034
+ POSCAR, INCAR and KPOINTS ok, starting setup
4035
+ FFT: planning ...
4036
+ reading WAVECAR
4037
+ the WAVECAR file was read successfully
4038
+ initial charge from wavefunction
4039
+ entering main loop
4040
+ N E dE d eps ncg rms rms(c)
4041
+ DAV: 1 -0.381621885760E+03 -0.38162E+03 -0.23307E-04 3464 0.348E-02 0.562E-02
4042
+ DAV: 2 -0.381621911477E+03 -0.25716E-04 -0.10131E-03 4759 0.453E-02 0.287E-02
4043
+ DAV: 3 -0.381621877994E+03 0.33483E-04 -0.10492E-04 2960 0.172E-02
4044
+ 1 F= -.38162188E+03 E0= -.38162188E+03 d E =0.000000E+00
4045
+ writing wavefunctions
4046
+ "104_104"
4047
+ "/usr/local/vasp/vasp.5.4.4.pl2_CentOS6_Intel-2018.5.274/bin/vasp"
4048
+ * relax calc kpoints:50, in_plane:1.04, vertical:1.04
4049
+ running on 8 total cores
4050
+ distrk: each k-point on 8 cores, 1 groups
4051
+ distr: one band on 8 cores, 1 groups
4052
+ using from now: INCAR
4053
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
4054
+
4055
+ POSCAR found : 1 types and 104 ions
4056
+ scaLAPACK will be used
4057
+
4058
+ -----------------------------------------------------------------------------
4059
+ | |
4060
+ | W W AA RRRRR N N II N N GGGG !!! |
4061
+ | W W A A R R NN N II NN N G G !!! |
4062
+ | W W A A R R N N N II N N N G !!! |
4063
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
4064
+ | WW WW A A R R N NN II N NN G G |
4065
+ | W W A A R R N N II N N GGGG !!! |
4066
+ | |
4067
+ | For optimal performance we recommend to set |
4068
+ | NCORE= 4 - approx SQRT( number of cores) |
4069
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
4070
+ | This setting can greatly improve the performance of VASP for DFT. |
4071
+ | The default, NCORE=1 might be grossly inefficient |
4072
+ | on modern multi-core architectures or massively parallel machines. |
4073
+ | Do your own testing !!!! |
4074
+ | Unfortunately you need to use the default for GW and RPA calculations. |
4075
+ | (for HF NCORE is supported but not extensively tested yet) |
4076
+ | |
4077
+ -----------------------------------------------------------------------------
4078
+
4079
+ LDA part: xc-table for Pade appr. of Perdew
4080
+ generate k-points for: 5 5 3
4081
+ found WAVECAR, reading the header
4082
+ WAVECAR: different cutoff or change in lattice found
4083
+ POSCAR, INCAR and KPOINTS ok, starting setup
4084
+ FFT: planning ...
4085
+ reading WAVECAR
4086
+ the WAVECAR file was read successfully
4087
+ WARNING: dimensions on CHGCAR file are different
4088
+ entering main loop
4089
+ N E dE d eps ncg rms rms(c)
4090
+ DAV: 1 -0.374145596885E+03 -0.37415E+03 -0.23270E+02 5172 0.268E+01 0.101E+01
4091
+ DAV: 2 -0.373010989717E+03 0.11346E+01 -0.91493E+00 5710 0.531E+00 0.624E+00
4092
+ DAV: 3 -0.372111579310E+03 0.89941E+00 -0.17862E+00 5710 0.190E+00 0.139E+00
4093
+ DAV: 4 -0.372055481893E+03 0.56097E-01 -0.12343E-01 5864 0.572E-01 0.428E-01
4094
+ DAV: 5 -0.372045413769E+03 0.10068E-01 -0.25274E-02 5872 0.239E-01 0.122E-01
4095
+ DAV: 6 -0.372045214443E+03 0.19933E-03 -0.49505E-03 5720 0.102E-01 0.423E-02
4096
+ DAV: 7 -0.372045235222E+03 -0.20779E-04 -0.24598E-04 3960 0.276E-02
4097
+ 1 F= -.37204524E+03 E0= -.37204523E+03 d E =-.372045E+03
4098
+ curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
4099
+ trial: gam= 0.00000 g(F)= 0.173E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
4100
+ search vector abs. value= 0.173E+02
4101
+ bond charge predicted
4102
+ N E dE d eps ncg rms rms(c)
4103
+ DAV: 1 -0.379804481392E+03 -0.77593E+01 -0.12572E+02 5201 0.191E+01 0.238E+00
4104
+ DAV: 2 -0.380081204202E+03 -0.27672E+00 -0.10696E+01 5606 0.539E+00 0.151E+00
4105
+ DAV: 3 -0.379985886766E+03 0.95317E-01 -0.53597E-01 5766 0.115E+00 0.737E-01
4106
+ DAV: 4 -0.379968285508E+03 0.17601E-01 -0.10710E-01 5656 0.476E-01 0.216E-01
4107
+ DAV: 5 -0.379968866055E+03 -0.58055E-03 -0.93530E-03 5736 0.163E-01 0.913E-02
4108
+ DAV: 6 -0.379968886835E+03 -0.20780E-04 -0.76516E-04 5816 0.442E-02
4109
+ 2 F= -.37996889E+03 E0= -.37996893E+03 d E =-.792365E+01
4110
+ trial-energy change: -7.923652 1 .order -9.319207 -17.331033 -1.307381
4111
+ step: 1.2276(harm= 1.0816) dis= 0.24818 next Energy= -380.101204 (dE=-0.806E+01)
4112
+ bond charge predicted
4113
+ N E dE d eps ncg rms rms(c)
4114
+ DAV: 1 -0.380052385679E+03 -0.83520E-01 -0.62572E+00 5146 0.413E+00 0.531E-01
4115
+ DAV: 2 -0.380051109888E+03 0.12758E-02 -0.37039E-01 5551 0.105E+00 0.277E-01
4116
+ DAV: 3 -0.380047409889E+03 0.37000E-02 -0.17991E-02 5712 0.216E-01 0.123E-01
4117
+ DAV: 4 -0.380047108985E+03 0.30090E-03 -0.33366E-03 5696 0.826E-02 0.408E-02
4118
+ DAV: 5 -0.380047131379E+03 -0.22394E-04 -0.33715E-04 4584 0.299E-02
4119
+ 3 F= -.38004713E+03 E0= -.38004711E+03 d E =-.800190E+01
4120
+ curvature: 1.19 expect dE= 0.644E+00 dE for cont linesearch 0.218E-01
4121
+ ZBRENT: interpolating
4122
+ opt : 1.1590 next Energy= -380.066449 (dE=-0.802E+01)
4123
+ bond charge predicted
4124
+ N E dE d eps ncg rms rms(c)
4125
+ DAV: 1 -0.380068034813E+03 -0.20926E-01 -0.57042E-01 5097 0.123E+00 0.162E-01
4126
+ DAV: 2 -0.380067720526E+03 0.31429E-03 -0.31526E-02 5568 0.309E-01 0.794E-02
4127
+ DAV: 3 -0.380067411120E+03 0.30941E-03 -0.14953E-03 5702 0.640E-02 0.379E-02
4128
+ DAV: 4 -0.380067376047E+03 0.35073E-04 -0.36650E-04 5085 0.268E-02
4129
+ 4 F= -.38006738E+03 E0= -.38006724E+03 d E =-.802214E+01
4130
+ curvature: -1.05 expect dE=-0.521E+00 dE for cont linesearch -0.324E-04
4131
+ trial: gam= 0.02984 g(F)= 0.494E+00 g(S)= 0.000E+00 ort =-0.231E-01 (trialstep = 0.103E+01)
4132
+ search vector abs. value= 0.508E+00
4133
+ bond charge predicted
4134
+ N E dE d eps ncg rms rms(c)
4135
+ DAV: 1 -0.380479312680E+03 -0.41190E+00 -0.32978E+00 5237 0.314E+00 0.382E-01
4136
+ DAV: 2 -0.380479768728E+03 -0.45605E-03 -0.22345E-01 5508 0.824E-01 0.186E-01
4137
+ DAV: 3 -0.380478806841E+03 0.96189E-03 -0.78865E-03 5936 0.149E-01 0.990E-02
4138
+ DAV: 4 -0.380478551017E+03 0.25582E-03 -0.15322E-03 5647 0.568E-02 0.279E-02
4139
+ DAV: 5 -0.380478557981E+03 -0.69637E-05 -0.17817E-04 3320 0.229E-02
4140
+ 5 F= -.38047856E+03 E0= -.38047856E+03 d E =-.411182E+00
4141
+ trial-energy change: -0.411182 1 .order -0.412875 -0.509045 -0.316705
4142
+ step: 3.0443(harm= 2.7308) dis= 0.07033 next Energy= -380.774862 (dE=-0.707E+00)
4143
+ bond charge predicted
4144
+ N E dE d eps ncg rms rms(c)
4145
+ DAV: 1 -0.380775188780E+03 -0.29664E+00 -0.12347E+01 5245 0.608E+00 0.721E-01
4146
+ DAV: 2 -0.380778933679E+03 -0.37449E-02 -0.81980E-01 5540 0.159E+00 0.350E-01
4147
+ DAV: 3 -0.380775667533E+03 0.32661E-02 -0.30225E-02 5943 0.288E-01 0.184E-01
4148
+ DAV: 4 -0.380774893457E+03 0.77408E-03 -0.53160E-03 5734 0.108E-01 0.554E-02
4149
+ DAV: 5 -0.380774939047E+03 -0.45590E-04 -0.85754E-04 5575 0.472E-02
4150
+ 6 F= -.38077494E+03 E0= -.38077503E+03 d E =-.707563E+00
4151
+ curvature: -1.36 expect dE=-0.638E-01 dE for cont linesearch -0.215E-04
4152
+ trial: gam= 0.10181 g(F)= 0.470E-01 g(S)= 0.000E+00 ort =-0.284E-02 (trialstep = 0.143E+01)
4153
+ search vector abs. value= 0.517E-01
4154
+ bond charge predicted
4155
+ N E dE d eps ncg rms rms(c)
4156
+ DAV: 1 -0.380828886737E+03 -0.53993E-01 -0.64307E-01 5116 0.136E+00 0.149E-01
4157
+ DAV: 2 -0.380829579555E+03 -0.69282E-03 -0.29637E-02 5624 0.317E-01 0.755E-02
4158
+ DAV: 3 -0.380829284912E+03 0.29464E-03 -0.15627E-03 5726 0.616E-02 0.294E-02
4159
+ DAV: 4 -0.380829289897E+03 -0.49857E-05 -0.15201E-04 3254 0.209E-02
4160
+ 7 F= -.38082929E+03 E0= -.38082934E+03 d E =-.543509E-01
4161
+ trial-energy change: -0.054351 1 .order -0.054425 -0.066955 -0.041896
4162
+ step: 3.8323(harm= 3.8323) dis= 0.02760 next Energy= -380.864386 (dE=-0.894E-01)
4163
+ bond charge predicted
4164
+ N E dE d eps ncg rms rms(c)
4165
+ DAV: 1 -0.380864884342E+03 -0.35599E-01 -0.17986E+00 5115 0.228E+00 0.256E-01
4166
+ DAV: 2 -0.380866590298E+03 -0.17060E-02 -0.81691E-02 5640 0.527E-01 0.132E-01
4167
+ DAV: 3 -0.380865624000E+03 0.96630E-03 -0.49646E-03 5695 0.107E-01 0.462E-02
4168
+ DAV: 4 -0.380865661898E+03 -0.37898E-04 -0.46270E-04 4848 0.366E-02
4169
+ 8 F= -.38086566E+03 E0= -.38086544E+03 d E =-.907229E-01
4170
+ curvature: -2.12 expect dE=-0.273E-01 dE for cont linesearch -0.452E-04
4171
+ trial: gam= 0.22764 g(F)= 0.129E-01 g(S)= 0.000E+00 ort = 0.105E-02 (trialstep = 0.191E+01)
4172
+ search vector abs. value= 0.160E-01
4173
+ bond charge predicted
4174
+ N E dE d eps ncg rms rms(c)
4175
+ DAV: 1 -0.380886918276E+03 -0.21294E-01 -0.24110E-01 5064 0.906E-01 0.902E-02
4176
+ DAV: 2 -0.380887144635E+03 -0.22636E-03 -0.70976E-03 5824 0.153E-01 0.507E-02
4177
+ DAV: 3 -0.380887119540E+03 0.25095E-04 -0.27614E-04 4157 0.281E-02
4178
+ 9 F= -.38088712E+03 E0= -.38088688E+03 d E =-.214576E-01
4179
+ trial-energy change: -0.021458 1 .order -0.021438 -0.025090 -0.017787
4180
+ step: 6.5753(harm= 6.5753) dis= 0.03197 next Energy= -380.908760 (dE=-0.431E-01)
4181
+ bond charge predicted
4182
+ N E dE d eps ncg rms rms(c)
4183
+ DAV: 1 -0.380909582298E+03 -0.22438E-01 -0.14290E+00 5034 0.221E+00 0.220E-01
4184
+ DAV: 2 -0.380911047223E+03 -0.14649E-02 -0.41623E-02 5840 0.370E-01 0.124E-01
4185
+ DAV: 3 -0.380910938615E+03 0.10861E-03 -0.17177E-03 5808 0.676E-02 0.561E-02
4186
+ DAV: 4 -0.380910966002E+03 -0.27388E-04 -0.19416E-04 3576 0.237E-02
4187
+ 10 F= -.38091097E+03 E0= -.38091076E+03 d E =-.453041E-01
4188
+ curvature: -4.02 expect dE=-0.407E-01 dE for cont linesearch -0.195E-03
4189
+ trial: gam= 0.76109 g(F)= 0.101E-01 g(S)= 0.000E+00 ort = 0.881E-03 (trialstep = 0.220E+01)
4190
+ search vector abs. value= 0.208E-01
4191
+ bond charge predicted
4192
+ N E dE d eps ncg rms rms(c)
4193
+ DAV: 1 -0.380928345541E+03 -0.17407E-01 -0.45048E-01 5020 0.121E+00 0.120E-01
4194
+ DAV: 2 -0.380928796328E+03 -0.45079E-03 -0.15347E-02 5799 0.223E-01 0.652E-02
4195
+ DAV: 3 -0.380928724065E+03 0.72263E-04 -0.58712E-04 5712 0.394E-02
4196
+ 11 F= -.38092872E+03 E0= -.38092860E+03 d E =-.177581E-01
4197
+ trial-energy change: -0.017758 1 .order -0.017702 -0.023742 -0.011662
4198
+ step: 4.3182(harm= 4.3182) dis= 0.02071 next Energy= -380.934297 (dE=-0.233E-01)
4199
+ bond charge predicted
4200
+ N E dE d eps ncg rms rms(c)
4201
+ DAV: 1 -0.380934071421E+03 -0.52751E-02 -0.41829E-01 5066 0.116E+00 0.120E-01
4202
+ DAV: 2 -0.380934556042E+03 -0.48462E-03 -0.14100E-02 5824 0.214E-01 0.664E-02
4203
+ DAV: 3 -0.380934505952E+03 0.50091E-04 -0.52697E-04 5688 0.376E-02
4204
+ 12 F= -.38093451E+03 E0= -.38093451E+03 d E =-.235399E-01
4205
+ curvature: -4.15 expect dE=-0.703E-02 dE for cont linesearch -0.194E-08
4206
+ trial: gam= 0.25452 g(F)= 0.169E-02 g(S)= 0.000E+00 ort = 0.311E-05 (trialstep = 0.262E+01)
4207
+ search vector abs. value= 0.304E-02
4208
+ bond charge predicted
4209
+ N E dE d eps ncg rms rms(c)
4210
+ DAV: 1 -0.380938239099E+03 -0.36831E-02 -0.80170E-02 5100 0.522E-01 0.533E-02
4211
+ DAV: 2 -0.380938342934E+03 -0.10383E-03 -0.13049E-03 6040 0.680E-02 0.330E-02
4212
+ DAV: 3 -0.380938343116E+03 -0.18199E-06 -0.85972E-05 3072 0.153E-02
4213
+ 13 F= -.38093834E+03 E0= -.38093839E+03 d E =-.383716E-02
4214
+ trial-energy change: -0.003837 1 .order -0.003763 -0.004442 -0.003083
4215
+ step: 8.5641(harm= 8.5641) dis= 0.01530 next Energy= -380.941763 (dE=-0.726E-02)
4216
+ bond charge predicted
4217
+ N E dE d eps ncg rms rms(c)
4218
+ DAV: 1 -0.380941367578E+03 -0.30246E-02 -0.41192E-01 5032 0.119E+00 0.107E-01
4219
+ DAV: 2 -0.380941906881E+03 -0.53930E-03 -0.67029E-03 6048 0.154E-01 0.662E-02
4220
+ DAV: 3 -0.380941908630E+03 -0.17493E-05 -0.40861E-04 5264 0.323E-02
4221
+ 14 F= -.38094191E+03 E0= -.38094197E+03 d E =-.740268E-02
4222
+ curvature: -7.68 expect dE=-0.679E-02 dE for cont linesearch -0.586E-07
4223
+ trial: gam= 0.43610 g(F)= 0.883E-03 g(S)= 0.000E+00 ort = 0.482E-05 (trialstep = 0.381E+01)
4224
+ search vector abs. value= 0.147E-02
4225
+ bond charge predicted
4226
+ N E dE d eps ncg rms rms(c)
4227
+ DAV: 1 -0.380944459381E+03 -0.25525E-02 -0.90569E-02 5083 0.540E-01 0.578E-02
4228
+ DAV: 2 -0.380944570862E+03 -0.11148E-03 -0.28625E-03 5904 0.965E-02 0.323E-02
4229
+ DAV: 3 -0.380944560578E+03 0.10284E-04 -0.11971E-04 3183 0.189E-02
4230
+ 15 F= -.38094456E+03 E0= -.38094462E+03 d E =-.265195E-02
4231
+ trial-energy change: -0.002652 1 .order -0.002594 -0.003374 -0.001814
4232
+ step: 8.2402(harm= 8.2402) dis= 0.01234 next Energy= -380.945557 (dE=-0.365E-02)
4233
+ bond charge predicted
4234
+ N E dE d eps ncg rms rms(c)
4235
+ DAV: 1 -0.380945457358E+03 -0.88650E-03 -0.12314E-01 5050 0.629E-01 0.652E-02
4236
+ DAV: 2 -0.380945639978E+03 -0.18262E-03 -0.38475E-03 5928 0.112E-01 0.367E-02
4237
+ DAV: 3 -0.380945630320E+03 0.96577E-05 -0.14098E-04 3328 0.210E-02
4238
+ 16 F= -.38094563E+03 E0= -.38094570E+03 d E =-.372169E-02
4239
+ curvature: -6.82 expect dE=-0.505E-02 dE for cont linesearch -0.364E-06
4240
+ trial: gam= 0.88173 g(F)= 0.740E-03 g(S)= 0.000E+00 ort =-0.884E-05 (trialstep = 0.369E+01)
4241
+ search vector abs. value= 0.186E-02
4242
+ reached required accuracy - stopping structural energy minimisation
4243
+ writing wavefunctions
4244
+ * fix calc kpoints:50, in_plane:1.04, vertical:1.04
4245
+ running on 8 total cores
4246
+ distrk: each k-point on 8 cores, 1 groups
4247
+ distr: one band on 8 cores, 1 groups
4248
+ using from now: INCAR
4249
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2021 11:32:40) complex
4250
+
4251
+ POSCAR found type information on POSCAR Al
4252
+ POSCAR found : 1 types and 104 ions
4253
+ scaLAPACK will be used
4254
+
4255
+ -----------------------------------------------------------------------------
4256
+ | |
4257
+ | W W AA RRRRR N N II N N GGGG !!! |
4258
+ | W W A A R R NN N II NN N G G !!! |
4259
+ | W W A A R R N N N II N N N G !!! |
4260
+ | W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
4261
+ | WW WW A A R R N NN II N NN G G |
4262
+ | W W A A R R N N II N N GGGG !!! |
4263
+ | |
4264
+ | For optimal performance we recommend to set |
4265
+ | NCORE= 4 - approx SQRT( number of cores) |
4266
+ | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
4267
+ | This setting can greatly improve the performance of VASP for DFT. |
4268
+ | The default, NCORE=1 might be grossly inefficient |
4269
+ | on modern multi-core architectures or massively parallel machines. |
4270
+ | Do your own testing !!!! |
4271
+ | Unfortunately you need to use the default for GW and RPA calculations. |
4272
+ | (for HF NCORE is supported but not extensively tested yet) |
4273
+ | |
4274
+ -----------------------------------------------------------------------------
4275
+
4276
+ LDA part: xc-table for Pade appr. of Perdew
4277
+ generate k-points for: 5 5 3
4278
+ found WAVECAR, reading the header
4279
+ POSCAR, INCAR and KPOINTS ok, starting setup
4280
+ FFT: planning ...
4281
+ reading WAVECAR
4282
+ the WAVECAR file was read successfully
4283
+ initial charge from wavefunction
4284
+ entering main loop
4285
+ N E dE d eps ncg rms rms(c)
4286
+ DAV: 1 -0.380899682976E+03 -0.38090E+03 -0.17224E-04 3032 0.331E-02 0.390E-02
4287
+ DAV: 2 -0.380899641525E+03 0.41451E-04 -0.20306E-04 3803 0.214E-02
4288
+ 1 F= -.38089964E+03 E0= -.38089964E+03 d E =0.000000E+00
4289
+ writing wavefunctions