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)
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-6.00 0.0000052 0.0000000 -0.0014223 -0.0014223
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-5.83 0.0000128 5.5373518 -5.5158842 0.0214676
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-5.67 0.0000433 11.0747014 -11.0356781 0.0390233
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-5.50 0.0001031 16.6120440 -16.5508313 0.0612127
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-5.33 0.0001888 22.1493705 -22.0695328 0.0798376
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-5.17 0.0003086 27.6866675 -27.5860905 0.1005771
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-5.00 0.0004922 33.2239165 -33.1031714 0.1207451
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-4.83 0.0007690 38.7610889 -38.6214200 0.1396689
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-4.67 0.0011505 44.2981420 -44.1368662 0.1612759
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-4.50 0.0016654 49.8350172 -49.6565585 0.1784587
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-4.33 0.0024063 55.3716343 -55.1708754 0.2007589
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-4.17 0.0035044 60.9078780 -60.6912828 0.2165952
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-4.00 0.0050693 66.4435787 -66.2053744 0.2382043
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-3.83 0.0072347 71.9784950 -71.7254815 0.2530134
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-3.67 0.0103062 77.5122910 -77.2404033 0.2718877
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-3.50 0.0147848 83.0444896 -82.7591913 0.2852984
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-3.33 0.0212291 88.5743973 -88.2758498 0.2985475
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-3.17 0.0302841 94.1010184 -93.7925928 0.3084256
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-3.00 0.0430895 99.6229510 -99.3114725 0.3114785
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-2.83 0.0617005 105.1382063 -104.8259683 0.3122380
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-2.67 0.0890336 110.6438945 -110.3469603 0.2969342
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-2.50 0.1287530 116.1357804 -115.8596324 0.2761481
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-2.33 0.1861005 121.6077111 -121.3820102 0.2257008
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-2.17 0.2695451 127.0507900 -126.8938554 0.1569347
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-2.00 0.3915633 132.4520686 -132.4163996 0.0356691
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-1.83 0.5676310 137.7926484 -137.9288043 -0.1361560
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-1.67 0.8154766 143.0453205 -143.4500329 -0.4047124
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-1.50 1.1565611 148.1718275 -148.9645412 -0.7927137
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-1.33 1.6152132 153.1195768 -154.4830515 -1.3634747
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-1.17 2.2053119 157.8180806 -160.0013670 -2.1832864
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-1.00 2.9032214 162.1771891 -165.5185221 -3.3413330
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-0.83 3.6297444 166.0909699 -171.0308932 -4.9399233
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-0.67 4.2745572 169.4495326 -176.4799925 -7.0304599
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-0.50 4.7573876 172.1551085 -182.6350092 -10.4799007
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-0.33 5.0655537 174.1338427 -189.0804096 -14.9465668
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-0.17 5.2302985 175.3380744 -193.6769584 -18.3388840
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0.00 5.2818052 175.7421591 -195.2594735 -19.5173144
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0.17 5.2302985 175.3380744 -193.6769584 -18.3388840
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0.33 5.0655537 174.1338427 -189.0804096 -14.9465668
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0.50 4.7573876 172.1551085 -182.6350092 -10.4799007
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0.67 4.2745572 169.4495326 -176.4799925 -7.0304599
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0.83 3.6297444 166.0909699 -171.0308932 -4.9399233
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1.00 2.9032214 162.1771891 -165.5185221 -3.3413330
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1.17 2.2053119 157.8180806 -160.0013670 -2.1832864
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1.33 1.6152132 153.1195768 -154.4830515 -1.3634747
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1.50 1.1565611 148.1718275 -148.9645412 -0.7927137
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1.67 0.8154766 143.0453205 -143.4500329 -0.4047124
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1.83 0.5676310 137.7926484 -137.9288043 -0.1361560
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2.00 0.3915633 132.4520686 -132.4163996 0.0356691
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2.17 0.2695451 127.0507900 -126.8938554 0.1569347
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2.33 0.1861005 121.6077111 -121.3820102 0.2257008
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2.50 0.1287530 116.1357804 -115.8596324 0.2761481
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2.67 0.0890336 110.6438945 -110.3469603 0.2969342
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2.83 0.0617005 105.1382063 -104.8259683 0.3122380
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3.00 0.0430895 99.6229510 -99.3114725 0.3114785
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3.17 0.0302841 94.1010184 -93.7925928 0.3084256
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3.33 0.0212291 88.5743973 -88.2758498 0.2985475
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3.50 0.0147848 83.0444896 -82.7591913 0.2852984
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3.67 0.0103062 77.5122910 -77.2404033 0.2718877
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3.83 0.0072347 71.9784950 -71.7254815 0.2530134
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4.00 0.0050693 66.4435787 -66.2053744 0.2382043
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4.17 0.0035044 60.9078780 -60.6912828 0.2165952
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4.33 0.0024063 55.3716343 -55.1708754 0.2007589
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4.50 0.0016654 49.8350172 -49.6565585 0.1784587
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4.67 0.0011505 44.2981420 -44.1368662 0.1612759
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4.83 0.0007690 38.7610889 -38.6214200 0.1396689
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5.00 0.0004922 33.2239165 -33.1031714 0.1207451
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5.17 0.0003086 27.6866675 -27.5860905 0.1005771
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5.33 0.0001888 22.1493705 -22.0695328 0.0798376
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5.50 0.0001031 16.6120440 -16.5508313 0.0612127
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5.67 0.0000433 11.0747014 -11.0356781 0.0390233
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5.83 0.0000128 5.5373518 -5.5158842 0.0214676
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