mirror of https://gitlab.com/QEF/q-e.git
74 lines
5.9 KiB
Plaintext
74 lines
5.9 KiB
Plaintext
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
|
|
-5.83 0.0000070 397.7332648 -397.2403268 0.4929380
|
|
-5.67 0.0000273 397.7332631 -397.2428745 0.4903886
|
|
-5.50 0.0000729 397.7332569 -397.2407815 0.4924754
|
|
-5.33 0.0001406 397.7332392 -397.2422368 0.4910024
|
|
-5.17 0.0002370 397.7331996 -397.2415483 0.4916513
|
|
-5.00 0.0003884 397.7331230 -397.2413831 0.4917400
|
|
-4.83 0.0006212 397.7329859 -397.2423854 0.4906004
|
|
-4.67 0.0009466 397.7327523 -397.2405855 0.4921668
|
|
-4.50 0.0013907 397.7323722 -397.2430316 0.4893406
|
|
-4.33 0.0020388 397.7317764 -397.2401023 0.4916741
|
|
-4.17 0.0030138 397.7308639 -397.2432636 0.4876004
|
|
-4.00 0.0044209 397.7294840 -397.2401089 0.4893751
|
|
-3.83 0.0063886 397.7274196 -397.2429699 0.4844497
|
|
-3.67 0.0092111 397.7243653 -397.2406455 0.4837198
|
|
-3.50 0.0133769 397.7198822 -397.2421873 0.4776949
|
|
-3.33 0.0194384 397.7133248 -397.2415996 0.4717252
|
|
-3.17 0.0280338 397.7037562 -397.2410964 0.4626599
|
|
-3.00 0.0402787 397.6898453 -397.2427299 0.4471155
|
|
-2.83 0.0581901 397.6696897 -397.2399795 0.4297101
|
|
-2.67 0.0846559 397.6405071 -397.2437254 0.3967818
|
|
-2.50 0.1233345 397.5981955 -397.2391512 0.3590442
|
|
-2.33 0.1794691 397.5367611 -397.2442829 0.2924782
|
|
-2.17 0.2615344 397.4474935 -397.2388819 0.2086117
|
|
-2.00 0.3820584 397.3176548 -397.2441799 0.0734749
|
|
-1.83 0.5566555 397.1285737 -397.2393385 -0.1107648
|
|
-1.67 0.8032555 396.8532642 -397.2433209 -0.3900567
|
|
-1.50 1.1435215 396.4536570 -397.2405830 -0.7869260
|
|
-1.33 1.6019771 395.8772826 -397.2418471 -1.3645645
|
|
-1.17 2.1927141 395.0536806 -397.2429164 -2.1892358
|
|
-1.00 2.8922610 393.8926011 -397.2428253 -3.3502242
|
|
-0.83 3.6213715 392.2878614 -397.2379502 -4.9500888
|
|
-0.67 4.2693777 390.1291790 -397.1698033 -7.0406244
|
|
-0.50 4.7554589 387.3183028 -397.8075738 -10.4892710
|
|
-0.33 5.0663428 383.7808875 -398.7357279 -14.9548404
|
|
-0.17 5.2327972 379.4688618 -397.8150306 -18.3461688
|
|
0.00 5.2848232 374.3563218 -393.8802999 -19.5239781
|
|
0.17 5.2328570 368.4351627 -386.7805392 -18.3453766
|
|
0.33 5.0671287 361.7134712 -376.6667452 -14.9532740
|
|
0.50 4.7578777 354.2170369 -364.7040997 -10.4870628
|
|
0.67 4.2741252 345.9936839 -353.0318379 -7.0381541
|
|
0.83 3.6286948 337.1174063 -342.0654934 -4.9480872
|
|
1.00 2.9019143 327.6860668 -331.0358772 -3.3498103
|
|
1.17 2.2040614 317.8095960 -320.0014769 -2.1918809
|
|
1.33 1.6142041 307.5939192 -308.9659163 -1.3719971
|
|
1.50 1.1558477 297.1291509 -297.9301608 -0.8010099
|
|
1.67 0.8150391 286.4857345 -286.8984073 -0.4126728
|
|
1.83 0.5674199 275.7162207 -275.8599336 -0.1437129
|
|
2.00 0.3915169 264.8588325 -264.8302836 0.0285488
|
|
2.17 0.2696022 253.9407533 -253.7904943 0.1502590
|
|
2.33 0.1862138 242.9808656 -242.7614040 0.2194616
|
|
2.50 0.1288919 231.9921092 -231.7217809 0.2703283
|
|
2.67 0.0891790 220.9833765 -220.6918637 0.2915128
|
|
2.83 0.0618398 209.9608194 -209.6536265 0.3071929
|
|
3.00 0.0432161 198.9286740 -198.6218855 0.3067885
|
|
3.17 0.0303961 187.8898319 -187.5857606 0.3040713
|
|
3.33 0.0213266 176.8462841 -176.5517725 0.2945116
|
|
3.50 0.0148680 165.7994349 -165.5178688 0.2815661
|
|
3.67 0.0103760 154.7502819 -154.4818357 0.2684462
|
|
3.83 0.0072930 143.6995208 -143.4496687 0.2498520
|
|
4.00 0.0051182 132.6476305 -132.4123164 0.2353140
|
|
4.17 0.0035457 121.5949482 -121.3809797 0.2139685
|
|
4.33 0.0024412 110.5417166 -110.3433271 0.1983895
|
|
4.50 0.0016954 99.4881062 -99.3117651 0.1763412
|
|
4.67 0.0011767 88.4342332 -88.2748275 0.1594056
|
|
4.83 0.0007920 77.3801781 -77.2421362 0.1380419
|
|
5.00 0.0005123 66.3260003 -66.2066424 0.1193579
|
|
5.17 0.0003262 55.2717428 -55.1723163 0.0994265
|
|
5.33 0.0002043 44.2174345 -44.1385135 0.0789210
|
|
5.50 0.0001161 33.1630945 -33.1025668 0.0605277
|
|
5.67 0.0000530 22.1087364 -22.0701685 0.0385679
|
|
5.83 0.0000184 11.0543697 -11.0331294 0.0212404
|
|
6.00 0.0000060 -0.0000000 -0.0014223 -0.0014223
|