scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PW/examples/ESM_example/reference/graphene_bc2.esm1

122 lines
9.1 KiB
Plaintext
Raw Permalink Blame History

#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
Reference in New Issue View Git Blame Copy Permalink