mirror of https://gitlab.com/QEF/q-e.git
122 lines
9.1 KiB
Plaintext
122 lines
9.1 KiB
Plaintext
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
|
|
-6.24 0.0000 -39.7505806 39.8284444 0.0778639
|
|
-6.14 0.0000 -39.6428803 39.7886437 0.1457634
|
|
-6.03 0.0000 -39.3202642 39.5141132 0.1938490
|
|
-5.93 0.0000 -38.7618004 38.9738042 0.2120038
|
|
-5.82 0.0000 -38.0778899 38.2899806 0.2120907
|
|
-5.72 0.0000 -37.3939114 37.6058977 0.2119863
|
|
-5.61 0.0000 -36.7101887 36.9222900 0.2121013
|
|
-5.50 0.0000 -36.0260370 36.2380148 0.2119779
|
|
-5.40 0.0000 -35.3424654 35.5545666 0.2121012
|
|
-5.29 0.0000 -34.6581928 34.8701723 0.2119795
|
|
-5.19 0.0000 -33.9747073 34.1867978 0.2120905
|
|
-5.08 0.0000 -33.2903875 33.5023780 0.2119904
|
|
-4.97 0.0000 -32.6069101 32.8189816 0.2120715
|
|
-4.87 0.0000 -31.9226214 32.1346287 0.2120072
|
|
-4.76 0.0000 -31.2390779 31.4511258 0.2120479
|
|
-4.66 0.0000 -30.5548863 30.7669117 0.2120253
|
|
-4.55 0.0000 -29.8712226 30.0832471 0.2120245
|
|
-4.45 0.0000 -29.1871679 29.3992078 0.2120399
|
|
-4.34 0.0000 -28.5033605 28.7153658 0.2120053
|
|
-4.23 0.0000 -27.8194496 28.0314965 0.2120468
|
|
-4.13 0.0000 -27.1355084 27.3475016 0.2119933
|
|
-4.02 0.0000 -26.4517165 26.6637603 0.2120438
|
|
-3.92 0.0000 -25.7676799 25.9796686 0.2119887
|
|
-3.81 0.0000 -25.0839591 25.2959896 0.2120304
|
|
-3.70 0.0001 -24.3998827 24.6118720 0.2119893
|
|
-3.60 0.0001 -23.7161760 23.9281836 0.2120076
|
|
-3.49 0.0001 -23.0321182 23.2441079 0.2119897
|
|
-3.39 0.0001 -22.3483741 22.5603507 0.2119766
|
|
-3.28 0.0002 -21.6643821 21.8763644 0.2119822
|
|
-3.18 0.0003 -20.9805684 21.1925054 0.2119370
|
|
-3.07 0.0004 -20.2966697 20.5086254 0.2119556
|
|
-2.96 0.0006 -19.6127827 19.8246643 0.2118816
|
|
-2.86 0.0008 -18.9289836 19.1408750 0.2118915
|
|
-2.75 0.0011 -18.2450495 18.4568415 0.2117920
|
|
-2.65 0.0015 -17.5613402 17.7731019 0.2117618
|
|
-2.54 0.0022 -16.8774148 17.0890450 0.2116301
|
|
-2.43 0.0031 -16.1937900 16.4053019 0.2115118
|
|
-2.33 0.0044 -15.5099647 15.7212746 0.2113099
|
|
-2.22 0.0061 -14.8264538 15.0374788 0.2110249
|
|
-2.12 0.0086 -14.1428605 14.3535226 0.2106620
|
|
-2.01 0.0122 -13.4595634 13.6696431 0.2100797
|
|
-1.91 0.0177 -12.7764131 12.9857758 0.2093627
|
|
-1.80 0.0256 -12.0935967 12.3018093 0.2082126
|
|
-1.69 0.0367 -11.4113049 11.6180199 0.2067150
|
|
-1.59 0.0522 -10.7295686 10.9339913 0.2044227
|
|
-1.48 0.0747 -10.0489513 10.2502431 0.2012918
|
|
-1.38 0.1090 -9.3695057 9.5661995 0.1966938
|
|
-1.27 0.1607 -8.6922746 8.8824393 0.1901647
|
|
-1.16 0.2378 -8.0177734 8.1984382 0.1806648
|
|
-1.06 0.3494 -7.3478274 7.5146089 0.1667815
|
|
-0.95 0.5135 -6.6841138 6.8307062 0.1465925
|
|
-0.85 0.7609 -6.0299384 6.1467545 0.1168161
|
|
-0.74 1.1438 -5.3896652 5.4630073 0.0733421
|
|
-0.64 1.7158 -4.7703877 4.7788606 0.0084729
|
|
-0.53 2.5190 -4.1825497 4.0953961 -0.0871536
|
|
-0.42 3.6146 -3.6406419 3.4064861 -0.2341557
|
|
-0.32 4.9334 -3.1646498 2.7157136 -0.4489363
|
|
-0.21 6.1463 -2.7775867 2.0746696 -0.7029172
|
|
-0.11 6.9454 -2.5012873 1.5701074 -0.9311799
|
|
0.00 7.3290 -2.3498291 1.2768373 -1.0729918
|
|
0.11 7.3952 -2.3307205 1.2240748 -1.1066457
|
|
0.21 7.0674 -2.4446753 1.3900554 -1.0546199
|
|
0.32 6.2661 -2.6858995 1.7336803 -0.9522192
|
|
0.42 5.1384 -3.0399416 2.2092116 -0.8307300
|
|
0.53 3.9363 -3.4868719 2.7806316 -0.7062402
|
|
0.64 2.8415 -4.0052415 3.4255758 -0.5796657
|
|
0.74 1.9639 -4.5752622 4.1081346 -0.4671276
|
|
0.85 1.3379 -5.1813523 4.7952015 -0.3861507
|
|
0.95 0.9124 -5.8117739 5.4795367 -0.3322372
|
|
1.06 0.6236 -6.4591099 6.1634502 -0.2956597
|
|
1.16 0.4272 -7.1176627 6.8472755 -0.2703872
|
|
1.27 0.2915 -7.7842293 7.5312537 -0.2529756
|
|
1.38 0.1991 -8.4559694 8.2150665 -0.2409028
|
|
1.48 0.1368 -9.1314823 8.8990302 -0.2324521
|
|
1.59 0.0954 -9.8094290 9.5828800 -0.2265490
|
|
1.69 0.0672 -10.4891363 10.2667931 -0.2223432
|
|
1.80 0.0474 -11.1701179 10.9507027 -0.2194152
|
|
1.91 0.0332 -11.8518609 11.6345543 -0.2173066
|
|
2.01 0.0232 -12.5343670 12.3185215 -0.2158455
|
|
2.12 0.0163 -13.2171019 13.0023249 -0.2147770
|
|
2.22 0.0116 -13.9003561 13.6863261 -0.2140300
|
|
2.33 0.0084 -14.5835947 14.3701129 -0.2134819
|
|
2.43 0.0060 -15.2672055 15.0541112 -0.2130943
|
|
2.54 0.0043 -15.9507366 15.7379203 -0.2128164
|
|
2.65 0.0030 -16.6344925 16.4218783 -0.2126141
|
|
2.75 0.0021 -17.3182150 17.1057428 -0.2124721
|
|
2.86 0.0016 -18.0019985 17.7896348 -0.2123637
|
|
2.96 0.0011 -18.6858595 18.4735710 -0.2122885
|
|
3.07 0.0009 -19.3696224 19.1573921 -0.2122303
|
|
3.18 0.0006 -20.0535827 19.8413928 -0.2121899
|
|
3.28 0.0004 -20.7373205 20.5251618 -0.2121587
|
|
3.39 0.0003 -21.4213347 21.2091976 -0.2121372
|
|
3.49 0.0002 -22.1050703 21.8929529 -0.2121174
|
|
3.60 0.0002 -22.7890876 22.5769793 -0.2121083
|
|
3.70 0.0001 -23.4728593 23.2607678 -0.2120915
|
|
3.81 0.0001 -24.1568316 23.9447390 -0.2120926
|
|
3.92 0.0001 -24.8406767 24.6286021 -0.2120746
|
|
4.02 0.0001 -25.5245678 25.3124845 -0.2120833
|
|
4.13 0.0000 -26.2085084 25.9964446 -0.2120638
|
|
4.23 0.0000 -26.8923048 26.6802294 -0.2120754
|
|
4.34 0.0000 -27.5763392 27.3642804 -0.2120587
|
|
4.45 0.0000 -28.2600550 28.0479889 -0.2120661
|
|
4.55 0.0000 -28.9441544 28.7320949 -0.2120596
|
|
4.66 0.0000 -29.6278298 29.4157759 -0.2120539
|
|
4.76 0.0000 -30.3119433 30.0998775 -0.2120657
|
|
4.87 0.0000 -30.9956361 30.7835974 -0.2120386
|
|
4.97 0.0000 -31.6797014 31.4676257 -0.2120757
|
|
5.08 0.0000 -32.3634737 32.1514516 -0.2120221
|
|
5.19 0.0000 -33.0474326 32.8353457 -0.2120869
|
|
5.29 0.0000 -33.7313349 33.5193278 -0.2120070
|
|
5.40 0.0000 -34.4151478 34.2030520 -0.2120958
|
|
5.50 0.0000 -35.0992054 34.8872090 -0.2119963
|
|
5.61 0.0000 -35.7828633 35.5707638 -0.2120994
|
|
5.72 0.0000 -36.4670678 36.2550746 -0.2119932
|
|
5.82 0.0000 -37.1505964 36.9385009 -0.2120954
|
|
5.93 0.0000 -37.8349056 37.6229064 -0.2119991
|
|
6.03 0.0000 -38.4727101 38.2788495 -0.1938606
|
|
6.14 0.0000 -39.0056146 38.8598642 -0.1457503
|
|
6.24 0.0000 -39.4101170 39.3322375 -0.0778795
|
|
6.35 0.0000 -39.6662136 39.6662217 0.0000081
|