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 0.0000129 5.5372767 -5.5158842 0.0213925
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-5.67 0.0000434 11.0745511 -11.0356781 0.0388729
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-5.50 0.0001033 16.6118184 -16.5508313 0.0609872
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-5.33 0.0001892 22.1490696 -22.0695328 0.0795368
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-5.17 0.0003092 27.6862914 -27.5860905 0.1002010
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-5.00 0.0004932 33.2234650 -33.1031714 0.1202936
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-4.83 0.0007705 38.7605618 -38.6214200 0.1391418
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-4.67 0.0011527 44.2975392 -44.1368662 0.1606730
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-4.50 0.0016684 49.8343383 -49.6565585 0.1777798
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-4.33 0.0024104 55.3708788 -55.1708754 0.2000034
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-4.17 0.0035099 60.9070453 -60.6912828 0.2157625
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-4.00 0.0050766 66.4426680 -66.2053744 0.2372936
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-3.83 0.0072440 71.9775051 -71.7254815 0.2520235
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-3.67 0.0103177 77.5112205 -77.2404033 0.2708172
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-3.50 0.0147984 83.0433368 -82.7591913 0.2841455
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-3.33 0.0212444 88.5731600 -88.2758498 0.2973102
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-3.17 0.0303008 94.0996943 -93.7925928 0.3071016
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-3.00 0.0431076 99.6215376 -99.3114725 0.3100651
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-2.83 0.0617205 105.1367008 -104.8259683 0.3107325
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-2.67 0.0890558 110.6422938 -110.3469603 0.2953335
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-2.50 0.1287775 116.1340812 -115.8596324 0.2744488
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-2.33 0.1861268 121.6059096 -121.3820102 0.2238993
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-2.17 0.2695717 127.0488822 -126.8938554 0.1550268
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-2.00 0.3915875 132.4500504 -132.4163996 0.0336509
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-1.83 0.5676491 137.7905162 -137.9288043 -0.1382882
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-1.67 0.8154853 143.0430716 -143.4500329 -0.4069613
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-1.50 1.1565580 148.1694605 -148.9645412 -0.7950807
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-1.33 1.6151959 153.1170923 -154.4830515 -1.3659592
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-1.17 2.2052771 157.8154812 -160.0013670 -2.1858858
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-1.00 2.9031651 162.1744802 -165.5185221 -3.3440418
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-0.83 3.6296646 166.0881603 -171.0308932 -4.9427329
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-0.67 4.2744555 169.4466344 -176.4799925 -7.0333581
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-0.50 4.7572674 172.1521372 -182.6350092 -10.4828720
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-0.33 5.0654181 174.1308168 -189.0804096 -14.9495928
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-0.17 5.2301517 175.3350145 -193.6769584 -18.3419438
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0.00 5.2816541 175.7390877 -195.2594735 -19.5203858
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0.17 5.2301517 175.3350145 -193.6769584 -18.3419438
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0.33 5.0654181 174.1308168 -189.0804096 -14.9495928
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0.50 4.7572674 172.1521372 -182.6350092 -10.4828720
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0.67 4.2744555 169.4466344 -176.4799925 -7.0333581
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0.83 3.6296646 166.0881603 -171.0308932 -4.9427329
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1.00 2.9031651 162.1744802 -165.5185221 -3.3440418
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1.17 2.2052771 157.8154812 -160.0013670 -2.1858858
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1.33 1.6151959 153.1170923 -154.4830515 -1.3659592
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1.50 1.1565580 148.1694605 -148.9645412 -0.7950807
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1.67 0.8154853 143.0430716 -143.4500329 -0.4069613
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1.83 0.5676491 137.7905162 -137.9288043 -0.1382882
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2.00 0.3915875 132.4500504 -132.4163996 0.0336509
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2.17 0.2695717 127.0488822 -126.8938554 0.1550268
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2.33 0.1861268 121.6059096 -121.3820102 0.2238993
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2.50 0.1287775 116.1340812 -115.8596324 0.2744488
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2.67 0.0890558 110.6422938 -110.3469603 0.2953335
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2.83 0.0617205 105.1367008 -104.8259683 0.3107325
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3.00 0.0431076 99.6215376 -99.3114725 0.3100651
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3.17 0.0303008 94.0996943 -93.7925928 0.3071016
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3.33 0.0212444 88.5731600 -88.2758498 0.2973102
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3.50 0.0147984 83.0433368 -82.7591913 0.2841455
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3.67 0.0103177 77.5112205 -77.2404033 0.2708172
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3.83 0.0072440 71.9775051 -71.7254815 0.2520235
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4.00 0.0050766 66.4426680 -66.2053744 0.2372936
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4.17 0.0035099 60.9070453 -60.6912828 0.2157625
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4.33 0.0024104 55.3708788 -55.1708754 0.2000034
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4.50 0.0016684 49.8343383 -49.6565585 0.1777798
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4.67 0.0011527 44.2975392 -44.1368662 0.1606730
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4.83 0.0007705 38.7605618 -38.6214200 0.1391418
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5.00 0.0004932 33.2234650 -33.1031714 0.1202936
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5.17 0.0003092 27.6862914 -27.5860905 0.1002010
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5.33 0.0001892 22.1490696 -22.0695328 0.0795368
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5.50 0.0001033 16.6118184 -16.5508313 0.0609872
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5.67 0.0000434 11.0745511 -11.0356781 0.0388729
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5.83 0.0000129 5.5372767 -5.5158842 0.0213925
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