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_bc1.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 -921.2527316 921.2520285 -0.0007031
-7.73 -0.0000 -915.2843698 915.2850578 0.0006880
-7.60 0.0000 -905.3347668 905.3341087 -0.0006581
-7.47 -0.0000 -891.4073734 891.4079942 0.0006207
-7.33 0.0000 -875.4885841 875.4880136 -0.0005705
-7.20 -0.0000 -859.5713713 859.5718840 0.0005127
-7.07 0.0000 -843.6526684 843.6522233 -0.0004451
-6.93 -0.0000 -827.7353558 827.7357254 0.0003695
-6.80 0.0000 -811.8167653 811.8164767 -0.0002885
-6.67 -0.0000 -795.8993292 795.8995283 0.0001991
-6.53 0.0000 -779.9808723 779.9807628 -0.0001095
-6.40 -0.0000 -764.0632941 764.0633048 0.0000106
-6.27 -0.0000 -748.1449867 748.1450688 0.0000821
-6.13 0.0000 -732.2272537 732.2270683 -0.0001854
-6.00 -0.0000 -716.3091053 716.3093806 0.0002753
-5.87 0.0000 -700.3912111 700.3908333 -0.0003778
-5.73 -0.0000 -684.4732249 684.4736836 0.0004587
-5.60 0.0000 -668.5551697 668.5546144 -0.0005553
-5.47 -0.0000 -652.6373422 652.6379631 0.0006209
-5.33 0.0000 -636.7191331 636.7184271 -0.0007060
-5.20 -0.0000 -620.8014543 620.8022189 0.0007646
-5.07 0.0000 -604.8831045 604.8823095 -0.0007951
-4.93 -0.0000 -588.9655589 588.9664421 0.0008832
-4.80 0.0000 -573.0470879 573.0462525 -0.0008354
-4.67 -0.0000 -557.1296551 557.1306093 0.0009542
-4.53 0.0000 -541.2110878 541.2102648 -0.0008230
-4.40 -0.0000 -525.2937448 525.2947127 0.0009679
-4.27 0.0000 -509.3751126 509.3743535 -0.0007591
-4.13 -0.0000 -493.4578369 493.4587473 0.0009104
-4.00 0.0001 -477.5391789 477.5385229 -0.0006560
-3.87 0.0000 -461.6219555 461.6227108 0.0007553
-3.73 0.0001 -445.7033285 445.7027742 -0.0005544
-3.60 0.0001 -429.7861665 429.7866039 0.0004374
-3.47 0.0002 -413.8676635 413.8671053 -0.0005582
-3.33 0.0003 -397.9506332 397.9504301 -0.0002031
-3.20 0.0005 -382.0324483 382.0315114 -0.0009369
-3.07 0.0008 -366.1157825 366.1141954 -0.0015871
-2.93 0.0012 -350.1983509 350.1959849 -0.0023660
-2.80 0.0020 -334.2826783 334.2779072 -0.0047711
-2.67 0.0031 -318.3670773 318.3605164 -0.0065609
-2.53 0.0050 -302.4540515 302.4415743 -0.0124772
-2.40 0.0078 -286.5429281 286.5250963 -0.0178318
-2.27 0.0125 -270.6366932 270.6052046 -0.0314885
-2.13 0.0197 -254.7366820 254.6897166 -0.0469654
-2.00 0.0310 -238.8476937 238.7688034 -0.0788903
-1.87 0.0488 -222.9751916 222.8543761 -0.1208154
-1.73 0.0770 -207.1291505 206.9323681 -0.1967825
-1.60 0.1205 -191.3246233 191.0190910 -0.3055322
-1.47 0.1882 -175.5849684 175.0958747 -0.4890937
-1.33 0.2932 -159.9470799 159.1839224 -0.7631575
-1.20 0.4565 -144.4669324 143.2592337 -1.2076986
-1.07 0.7049 -129.2332427 127.3490705 -1.8841722
-0.93 1.0766 -114.3783892 111.4220860 -2.9563032
-0.80 1.6227 -100.1031785 95.5152660 -4.5879125
-0.67 2.3982 -86.6984837 79.5819592 -7.1165245
-0.53 3.3953 -74.5771054 63.6808719 -10.8962335
-0.40 4.5217 -64.2623064 47.5019216 -16.7603848
-0.27 5.5632 -56.3442524 31.5234659 -24.8207865
-0.13 6.2302 -51.3598363 19.0842421 -32.2755942
0.00 6.4373 -49.6614984 14.3212121 -35.3402863
0.13 6.2302 -51.3598363 19.0842421 -32.2755942
0.27 5.5632 -56.3442524 31.5234659 -24.8207865
0.40 4.5217 -64.2623064 47.5019216 -16.7603848
0.53 3.3953 -74.5771054 63.6808719 -10.8962335
0.67 2.3982 -86.6984837 79.5819592 -7.1165245
0.80 1.6227 -100.1031785 95.5152660 -4.5879125
0.93 1.0766 -114.3783892 111.4220860 -2.9563032
1.07 0.7049 -129.2332427 127.3490705 -1.8841722
1.20 0.4565 -144.4669324 143.2592337 -1.2076986
1.33 0.2932 -159.9470799 159.1839224 -0.7631575
1.47 0.1882 -175.5849684 175.0958747 -0.4890937
1.60 0.1205 -191.3246233 191.0190910 -0.3055322
1.73 0.0770 -207.1291505 206.9323681 -0.1967825
1.87 0.0488 -222.9751916 222.8543761 -0.1208154
2.00 0.0310 -238.8476937 238.7688034 -0.0788903
2.13 0.0197 -254.7366820 254.6897166 -0.0469654
2.27 0.0125 -270.6366932 270.6052046 -0.0314885
2.40 0.0078 -286.5429281 286.5250963 -0.0178318
2.53 0.0050 -302.4540515 302.4415743 -0.0124772
2.67 0.0031 -318.3670773 318.3605164 -0.0065609
2.80 0.0020 -334.2826783 334.2779072 -0.0047711
2.93 0.0012 -350.1983509 350.1959849 -0.0023660
3.07 0.0008 -366.1157825 366.1141954 -0.0015871
3.20 0.0005 -382.0324483 382.0315114 -0.0009369
3.33 0.0003 -397.9506332 397.9504301 -0.0002031
3.47 0.0002 -413.8676635 413.8671053 -0.0005582
3.60 0.0001 -429.7861665 429.7866039 0.0004374
3.73 0.0001 -445.7033285 445.7027742 -0.0005544
3.87 0.0000 -461.6219555 461.6227108 0.0007553
4.00 0.0001 -477.5391789 477.5385229 -0.0006560
4.13 -0.0000 -493.4578369 493.4587473 0.0009104
4.27 0.0000 -509.3751126 509.3743535 -0.0007591
4.40 -0.0000 -525.2937448 525.2947127 0.0009679
4.53 0.0000 -541.2110878 541.2102648 -0.0008230
4.67 -0.0000 -557.1296551 557.1306093 0.0009542
4.80 0.0000 -573.0470879 573.0462525 -0.0008354
4.93 -0.0000 -588.9655589 588.9664421 0.0008832
5.07 0.0000 -604.8831045 604.8823095 -0.0007951
5.20 -0.0000 -620.8014543 620.8022189 0.0007646
5.33 0.0000 -636.7191331 636.7184271 -0.0007060
5.47 -0.0000 -652.6373422 652.6379631 0.0006209
5.60 0.0000 -668.5551697 668.5546144 -0.0005553
5.73 -0.0000 -684.4732249 684.4736836 0.0004587
5.87 0.0000 -700.3912111 700.3908333 -0.0003778
6.00 -0.0000 -716.3091053 716.3093806 0.0002753
6.13 0.0000 -732.2272537 732.2270683 -0.0001854
6.27 -0.0000 -748.1449867 748.1450688 0.0000821
6.40 -0.0000 -764.0632941 764.0633048 0.0000106
6.53 0.0000 -779.9808723 779.9807628 -0.0001095
6.67 -0.0000 -795.8993292 795.8995283 0.0001991
6.80 0.0000 -811.8167653 811.8164767 -0.0002885
6.93 -0.0000 -827.7353558 827.7357254 0.0003695
7.07 0.0000 -843.6526684 843.6522233 -0.0004451
7.20 -0.0000 -859.5713713 859.5718840 0.0005127
7.33 0.0000 -875.4885841 875.4880136 -0.0005705
7.47 -0.0000 -891.4073734 891.4079942 0.0006207
7.60 0.0000 -905.3347668 905.3341087 -0.0006581
7.73 -0.0000 -915.2843698 915.2850578 0.0006880
7.87 0.0000 -921.2527316 921.2520285 -0.0007031
8.00 -0.0000 -923.2433687 923.2440795 0.0007108
Reference in New Issue View Git Blame Copy Permalink