mirror of https://gitlab.com/QEF/q-e.git
122 lines
9.8 KiB
Plaintext
122 lines
9.8 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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-7.87 0.0000171 1910.1577757 -1910.1584788 -0.0007031
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-7.73 -0.0000165 1910.1577736 -1910.1570857 0.0006879
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-7.60 0.0000160 1910.1577754 -1910.1584336 -0.0006581
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-7.47 -0.0000150 1910.1577735 -1910.1571528 0.0006207
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-7.33 0.0000140 1910.1577750 -1910.1583455 -0.0005705
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-7.20 -0.0000125 1910.1577732 -1910.1572606 0.0005127
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-7.07 0.0000111 1910.1577743 -1910.1582194 -0.0004451
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-6.93 -0.0000092 1910.1577728 -1910.1574033 0.0003695
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-6.80 0.0000075 1910.1577735 -1910.1580620 -0.0002885
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-6.67 -0.0000053 1910.1577723 -1910.1575732 0.0001991
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-6.53 0.0000033 1910.1577724 -1910.1578819 -0.0001095
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-6.40 -0.0000009 1910.1577717 -1910.1577610 0.0000106
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-6.27 -0.0000012 1910.1577711 -1910.1576890 0.0000821
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-6.13 0.0000037 1910.1577708 -1910.1579562 -0.0001854
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-6.00 -0.0000058 1910.1577696 -1910.1574944 0.0002752
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-5.87 0.0000083 1910.1577697 -1910.1581475 -0.0003778
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-5.73 -0.0000102 1910.1577679 -1910.1573092 0.0004587
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-5.60 0.0000127 1910.1577683 -1910.1583237 -0.0005553
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-5.47 -0.0000141 1910.1577658 -1910.1571449 0.0006209
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-5.33 0.0000166 1910.1577664 -1910.1584725 -0.0007060
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-5.20 -0.0000173 1910.1577631 -1910.1569986 0.0007645
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-5.07 0.0000202 1910.1577637 -1910.1585589 -0.0007952
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-4.93 -0.0000191 1910.1577593 -1910.1568762 0.0008831
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-4.80 0.0000231 1910.1577589 -1910.1585945 -0.0008356
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-4.67 -0.0000191 1910.1577526 -1910.1567986 0.0009539
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-4.53 0.0000272 1910.1577498 -1910.1585732 -0.0008234
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-4.40 -0.0000146 1910.1577391 -1910.1567717 0.0009674
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-4.27 0.0000335 1910.1577296 -1910.1584893 -0.0007598
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-4.13 -0.0000032 1910.1577086 -1910.1567991 0.0009096
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-4.00 0.0000504 1910.1576828 -1910.1583398 -0.0006570
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-3.87 0.0000292 1910.1576360 -1910.1568821 0.0007539
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-3.73 0.0000920 1910.1575678 -1910.1581240 -0.0005562
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-3.60 0.0001025 1910.1574551 -1910.1570201 0.0004350
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-3.47 0.0002039 1910.1572822 -1910.1578435 -0.0005613
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-3.33 0.0002974 1910.1570029 -1910.1572101 -0.0002072
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-3.20 0.0004927 1910.1565603 -1910.1575024 -0.0009421
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-3.07 0.0007646 1910.1558536 -1910.1574474 -0.0015938
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-2.93 0.0012323 1910.1547324 -1910.1571068 -0.0023744
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-2.80 0.0019795 1910.1529448 -1910.1577262 -0.0047814
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-2.67 0.0031221 1910.1500903 -1910.1566639 -0.0065735
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-2.53 0.0049576 1910.1455478 -1910.1580403 -0.0124925
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-2.40 0.0078360 1910.1383310 -1910.1561809 -0.0178499
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-2.27 0.0125116 1910.1268748 -1910.1583842 -0.0315094
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-2.13 0.0196891 1910.1086739 -1910.1556628 -0.0469889
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-2.00 0.0310319 1910.0798401 -1910.1587559 -0.0789158
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-1.87 0.0487622 1910.0342661 -1910.1551078 -0.1208417
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-1.73 0.0769524 1909.9623536 -1910.1591610 -0.1968074
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-1.60 0.1205280 1909.8489431 -1910.1544965 -0.3055534
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-1.47 0.1882236 1909.6705179 -1910.1596266 -0.4891087
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-1.33 0.2931701 1909.3906000 -1910.1537648 -0.7631648
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-1.20 0.4565211 1908.9525460 -1910.1602452 -1.2076992
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-1.07 0.7049125 1908.2685376 -1910.1527094 -1.8841717
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-0.93 1.0766858 1907.2050646 -1910.1613788 -2.9563142
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-0.80 1.6227414 1905.5626430 -1910.1505973 -4.5879543
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-0.67 2.3982035 1903.0488815 -1910.1655021 -7.1166206
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-0.53 3.3953098 1899.2526580 -1910.1490630 -10.8964050
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-0.40 4.5216587 1893.6489070 -1910.4095486 -16.7606416
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-0.27 5.5631706 1885.6494065 -1910.4705275 -24.8211210
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-0.13 6.2301160 1874.7152694 -1906.9912508 -32.2759814
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0.00 6.4372190 1860.4961339 -1895.8368257 -35.3406917
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0.13 6.2301160 1842.8793065 -1875.1552879 -32.2759814
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0.27 5.5631706 1821.9774807 -1846.7986017 -24.8211210
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0.40 4.5216587 1798.1410183 -1814.9016599 -16.7606416
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0.53 3.3953098 1771.9088064 -1782.8052114 -10.8964050
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0.67 2.3982035 1743.8690670 -1750.9856876 -7.1166206
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0.80 1.6227414 1714.5468656 -1719.1348199 -4.5879543
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0.93 1.0766858 1684.3533244 -1687.3096385 -2.9563142
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1.07 0.7049125 1653.5808345 -1655.4650062 -1.8841717
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1.20 0.4565211 1622.4288800 -1623.6365791 -1.2076992
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1.33 0.2931701 1591.0309711 -1591.7941358 -0.7631648
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1.47 0.1882236 1559.4749260 -1559.9640347 -0.4891087
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1.60 0.1205280 1527.8173884 -1528.1229418 -0.3055534
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1.73 0.0769524 1496.0948359 -1496.2916433 -0.1968074
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1.87 0.0487622 1464.3307856 -1464.4516272 -0.1208417
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2.00 0.0310319 1432.5403966 -1432.6193124 -0.0789158
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2.13 0.0196891 1400.7332675 -1400.7802565 -0.0469889
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2.27 0.0125116 1368.9155056 -1368.9470150 -0.0315094
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2.40 0.0078360 1337.0909989 -1337.1088488 -0.0178499
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2.53 0.0049576 1305.2622528 -1305.2747453 -0.0124925
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2.67 0.0031221 1273.4308324 -1273.4374060 -0.0065735
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2.80 0.0019795 1241.5977240 -1241.6025054 -0.0047814
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2.93 0.0012323 1209.7635487 -1209.7659231 -0.0023744
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3.07 0.0007646 1177.9287071 -1177.9303008 -0.0015938
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3.20 0.0004927 1146.0934508 -1146.0943930 -0.0009421
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3.33 0.0002974 1114.2579305 -1114.2581377 -0.0002072
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3.47 0.0002039 1082.4222469 -1082.4228082 -0.0005613
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3.60 0.0001025 1050.5864569 -1050.5860219 0.0004350
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3.73 0.0000920 1018.7506067 -1018.7511629 -0.0005562
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3.87 0.0000292 986.9147120 -986.9139582 0.0007539
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4.00 0.0000504 955.0787960 -955.0794530 -0.0006570
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4.13 -0.0000032 923.2428589 -923.2419493 0.0009096
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4.27 0.0000335 891.4069169 -891.4076767 -0.0007598
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4.40 -0.0000146 859.5709636 -859.5699962 0.0009674
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4.53 0.0000272 827.7350113 -827.7358347 -0.0008234
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4.67 -0.0000191 795.8990512 -795.8980973 0.0009539
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4.80 0.0000231 764.0630946 -764.0639303 -0.0008356
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4.93 -0.0000191 732.2271321 -732.2262490 0.0008831
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5.07 0.0000202 700.3911736 -700.3919688 -0.0007952
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5.20 -0.0000173 668.5552102 -668.5544457 0.0007645
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5.33 0.0000166 636.7192506 -636.7199567 -0.0007060
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5.47 -0.0000141 604.8832871 -604.8826662 0.0006209
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5.60 0.0000127 573.0473267 -573.0478821 -0.0005553
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5.73 -0.0000102 541.2113634 -541.2109047 0.0004587
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5.87 0.0000083 509.3754023 -509.3757802 -0.0003778
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6.00 -0.0000058 477.5394393 -477.5391641 0.0002752
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6.13 0.0000037 445.7034776 -445.7036630 -0.0001854
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6.27 -0.0000012 413.8675150 -413.8674330 0.0000821
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6.40 -0.0000009 382.0315527 -382.0315421 0.0000106
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6.53 0.0000033 350.1955905 -350.1957000 -0.0001095
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6.67 -0.0000053 318.3596276 -318.3594285 0.0001991
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6.80 0.0000075 286.5236658 -286.5239544 -0.0002885
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6.93 -0.0000092 254.6877023 -254.6873327 0.0003695
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7.07 0.0000111 222.8517409 -222.8521860 -0.0004451
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7.20 -0.0000125 191.0157769 -191.0152642 0.0005127
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7.33 0.0000140 159.1798158 -159.1803863 -0.0005705
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7.47 -0.0000150 127.3438514 -127.3432306 0.0006207
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7.60 0.0000160 95.5078904 -95.5085485 -0.0006581
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7.73 -0.0000165 63.6719257 -63.6712378 0.0006879
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7.87 0.0000171 31.8359649 -31.8366680 -0.0007031
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8.00 -0.0000170 0.0000000 0.0007108 0.0007108
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