File: graphene_bc2.esm1

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file content (121 lines) | stat: -rw-r--r-- 9,323 bytes parent folder | download | duplicates (4)
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#z (A)  Tot chg (e/A)  Avg v_hartree (eV)  Avg v_local (eV)  Avg v_hart+v_loc (eV)
 -7.87        0.0000          33.8261552       -33.8268583        -0.0007031
 -7.73       -0.0000          39.7945170       -39.7938291         0.0006879
 -7.60        0.0000          49.7441200       -49.7447782        -0.0006581
 -7.47       -0.0000          63.6715134       -63.6708927         0.0006207
 -7.33        0.0000          79.5903027       -79.5908733        -0.0005705
 -7.20       -0.0000          95.5075156       -95.5070029         0.0005127
 -7.07        0.0000         111.4262185      -111.4266636        -0.0004451
 -6.93       -0.0000         127.3435310      -127.3431615         0.0003695
 -6.80        0.0000         143.2621216      -143.2624101        -0.0002885
 -6.67       -0.0000         159.1795576      -159.1793586         0.0001991
 -6.53        0.0000         175.0980145      -175.0981240        -0.0001095
 -6.40       -0.0000         191.0155927      -191.0155821         0.0000106
 -6.27       -0.0000         206.9339001      -206.9338180         0.0000821
 -6.13        0.0000         222.8516332      -222.8518186        -0.0001854
 -6.00       -0.0000         238.7697815      -238.7695062         0.0002752
 -5.87        0.0000         254.6876758      -254.6880536        -0.0003778
 -5.73       -0.0000         270.6056619      -270.6052033         0.0004587
 -5.60        0.0000         286.5237171      -286.5242724        -0.0005553
 -5.47       -0.0000         302.4415446      -302.4409238         0.0006209
 -5.33        0.0000         318.3597537      -318.3604598        -0.0007060
 -5.20       -0.0000         334.2774325      -334.2766680         0.0007645
 -5.07        0.0000         350.1957822      -350.1965774        -0.0007952
 -4.93       -0.0000         366.1133278      -366.1124447         0.0008831
 -4.80        0.0000         382.0317987      -382.0326344        -0.0008356
 -4.67       -0.0000         397.9492315      -397.9482775         0.0009539
 -4.53        0.0000         413.8677987      -413.8686221        -0.0008234
 -4.40       -0.0000         429.7851415      -429.7841741         0.0009674
 -4.27        0.0000         445.7037736      -445.7045334        -0.0007598
 -4.13       -0.0000         461.6210491      -461.6201396         0.0009095
 -4.00        0.0001         477.5397069      -477.5403640        -0.0006571
 -3.87        0.0000         493.4569299      -493.4561761         0.0007538
 -3.73        0.0001         509.3755565      -509.3761127        -0.0005562
 -3.60        0.0001         525.2927179      -525.2922830         0.0004350
 -3.47        0.0002         541.2112203      -541.2117816        -0.0005613
 -3.33        0.0003         557.1282496      -557.1284567        -0.0002071
 -3.20        0.0005         573.0464335      -573.0473755        -0.0009420
 -3.07        0.0008         588.9630981      -588.9646915        -0.0015934
 -2.93        0.0012         604.8805281      -604.8829020        -0.0023739
 -2.80        0.0020         620.7961989      -620.8009796        -0.0047807
 -2.67        0.0031         636.7117980      -636.7183704        -0.0065725
 -2.53        0.0050         652.6248215      -652.6373126        -0.0124910
 -2.40        0.0078         668.5359427      -668.5537906        -0.0178479
 -2.27        0.0125         684.4421754      -684.4736822        -0.0315068
 -2.13        0.0197         700.3421849      -700.3891703        -0.0469853
 -2.00        0.0310         716.2311726      -716.3100834        -0.0789108
 -1.87        0.0488         732.1036761      -732.2245107        -0.1208346
 -1.73        0.0769         747.9497219      -748.1465188        -0.1967969
 -1.60        0.1205         763.7542587      -764.0597958        -0.3055371
 -1.47        0.1882         779.4939294      -779.9830122        -0.4890828
 -1.33        0.2932         795.1318411      -795.8949645        -0.7631233
 -1.20        0.4565         810.6120191      -811.8196531        -1.2076340
 -1.07        0.7049         825.8457438      -827.7298163        -1.8840725
 -0.93        1.0767         840.7006319      -843.6568009        -2.9561690
 -0.80        1.6227         854.9758694      -859.5636209        -4.5877515
 -0.67        2.3982         868.3805765      -875.4969277        -7.1163512
 -0.53        3.3953         880.5019494      -891.3980149       -10.8960656
 -0.40        4.5217         890.8167284      -907.5769652       -16.7602368
 -0.27        5.5632         898.7347565      -923.5554209       -24.8206644
 -0.13        6.2302         903.7191517      -935.9946448       -32.2754931
  0.00        6.4373         905.4174817      -940.7576747       -35.3401931
  0.13        6.2302         903.7191517      -935.9946448       -32.2754931
  0.27        5.5632         898.7347565      -923.5554209       -24.8206644
  0.40        4.5217         890.8167284      -907.5769652       -16.7602368
  0.53        3.3953         880.5019494      -891.3980149       -10.8960656
  0.67        2.3982         868.3805765      -875.4969277        -7.1163512
  0.80        1.6227         854.9758694      -859.5636209        -4.5877515
  0.93        1.0767         840.7006319      -843.6568009        -2.9561690
  1.07        0.7049         825.8457438      -827.7298163        -1.8840725
  1.20        0.4565         810.6120191      -811.8196531        -1.2076340
  1.33        0.2932         795.1318411      -795.8949645        -0.7631233
  1.47        0.1882         779.4939294      -779.9830122        -0.4890828
  1.60        0.1205         763.7542587      -764.0597958        -0.3055371
  1.73        0.0769         747.9497219      -748.1465188        -0.1967969
  1.87        0.0488         732.1036761      -732.2245107        -0.1208346
  2.00        0.0310         716.2311726      -716.3100834        -0.0789108
  2.13        0.0197         700.3421849      -700.3891703        -0.0469853
  2.27        0.0125         684.4421754      -684.4736822        -0.0315068
  2.40        0.0078         668.5359427      -668.5537906        -0.0178479
  2.53        0.0050         652.6248215      -652.6373126        -0.0124910
  2.67        0.0031         636.7117980      -636.7183704        -0.0065725
  2.80        0.0020         620.7961989      -620.8009796        -0.0047807
  2.93        0.0012         604.8805281      -604.8829020        -0.0023739
  3.07        0.0008         588.9630981      -588.9646915        -0.0015934
  3.20        0.0005         573.0464335      -573.0473755        -0.0009420
  3.33        0.0003         557.1282496      -557.1284567        -0.0002071
  3.47        0.0002         541.2112203      -541.2117816        -0.0005613
  3.60        0.0001         525.2927179      -525.2922830         0.0004350
  3.73        0.0001         509.3755565      -509.3761127        -0.0005562
  3.87        0.0000         493.4569299      -493.4561761         0.0007538
  4.00        0.0001         477.5397069      -477.5403640        -0.0006571
  4.13       -0.0000         461.6210491      -461.6201396         0.0009095
  4.27        0.0000         445.7037736      -445.7045334        -0.0007598
  4.40       -0.0000         429.7851415      -429.7841741         0.0009674
  4.53        0.0000         413.8677987      -413.8686221        -0.0008234
  4.67       -0.0000         397.9492315      -397.9482775         0.0009539
  4.80        0.0000         382.0317987      -382.0326344        -0.0008356
  4.93       -0.0000         366.1133278      -366.1124447         0.0008831
  5.07        0.0000         350.1957822      -350.1965774        -0.0007952
  5.20       -0.0000         334.2774325      -334.2766680         0.0007645
  5.33        0.0000         318.3597537      -318.3604598        -0.0007060
  5.47       -0.0000         302.4415446      -302.4409238         0.0006209
  5.60        0.0000         286.5237171      -286.5242724        -0.0005553
  5.73       -0.0000         270.6056619      -270.6052033         0.0004587
  5.87        0.0000         254.6876758      -254.6880536        -0.0003778
  6.00       -0.0000         238.7697815      -238.7695062         0.0002752
  6.13        0.0000         222.8516332      -222.8518186        -0.0001854
  6.27       -0.0000         206.9339001      -206.9338180         0.0000821
  6.40       -0.0000         191.0155927      -191.0155821         0.0000106
  6.53        0.0000         175.0980145      -175.0981240        -0.0001095
  6.67       -0.0000         159.1795576      -159.1793586         0.0001991
  6.80        0.0000         143.2621216      -143.2624101        -0.0002885
  6.93       -0.0000         127.3435310      -127.3431615         0.0003695
  7.07        0.0000         111.4262185      -111.4266636        -0.0004451
  7.20       -0.0000          95.5075156       -95.5070029         0.0005127
  7.33        0.0000          79.5903027       -79.5908733        -0.0005705
  7.47       -0.0000          63.6715134       -63.6708927         0.0006207
  7.60        0.0000          49.7441200       -49.7447782        -0.0006581
  7.73       -0.0000          39.7945170       -39.7938291         0.0006879
  7.87        0.0000          33.8261552       -33.8268583        -0.0007031
  8.00       -0.0000          31.8355181       -31.8348074         0.0007108