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)
|
|
-6.00 0.0000047 0.0000000 -0.0014223 -0.0014223
|
|
-5.83 0.0000105 5.5172458 -5.5158842 0.0013616
|
|
-5.67 0.0000348 11.0344897 -11.0356781 -0.0011885
|
|
-5.50 0.0000835 16.5517279 -16.5508313 0.0008967
|
|
-5.33 0.0001534 22.0689531 -22.0695328 -0.0005797
|
|
-5.17 0.0002518 27.5861544 -27.5860905 0.0000639
|
|
-5.00 0.0004054 33.1033165 -33.1031714 0.0001451
|
|
-4.83 0.0006410 38.6204153 -38.6214200 -0.0010047
|
|
-4.67 0.0009695 44.1374147 -44.1368662 0.0005486
|
|
-4.50 0.0014174 49.6542641 -49.6565585 -0.0022944
|
|
-4.33 0.0020707 55.1708936 -55.1708754 0.0000182
|
|
-4.17 0.0030527 60.6872016 -60.6912828 -0.0040812
|
|
-4.00 0.0044686 66.2030362 -66.2053744 -0.0023382
|
|
-3.83 0.0064474 71.7181789 -71.7254815 -0.0073027
|
|
-3.67 0.0092841 77.2323226 -77.2404033 -0.0080807
|
|
-3.50 0.0134673 82.7450263 -82.7591913 -0.0141649
|
|
-3.33 0.0195485 88.2556419 -88.2758498 -0.0202079
|
|
-3.17 0.0281657 93.7632294 -93.7925928 -0.0293634
|
|
-3.00 0.0404345 99.2664543 -99.3114725 -0.0450181
|
|
-2.83 0.0583707 104.7634106 -104.8259683 -0.0625577
|
|
-2.67 0.0848588 110.2513123 -110.3469603 -0.0956480
|
|
-2.50 0.1235521 115.7260539 -115.8596324 -0.1335785
|
|
-2.33 0.1796882 121.1816396 -121.3820102 -0.2003706
|
|
-2.17 0.2617320 126.6093588 -126.8938554 -0.2844965
|
|
-2.00 0.3821955 131.9964771 -132.4163996 -0.4199225
|
|
-1.83 0.5566768 137.3243326 -137.9288043 -0.6044717
|
|
-1.67 0.8030989 142.5659573 -143.4500329 -0.8840756
|
|
-1.50 1.1431299 147.6833091 -148.9645412 -1.2812321
|
|
-1.33 1.6013167 152.6239542 -154.4830515 -1.8590974
|
|
-1.17 2.1918181 157.3174724 -160.0013670 -2.6838947
|
|
-1.00 2.8912799 161.6736484 -165.5185221 -3.8448737
|
|
-0.83 3.6205636 165.5863113 -171.0308932 -5.4445819
|
|
-0.67 4.2690291 168.9451514 -176.4799925 -7.5348411
|
|
-0.50 4.7558112 171.6518481 -182.6350092 -10.9831611
|
|
-0.33 5.0675477 173.6319496 -189.0804096 -15.4484600
|
|
-0.17 5.2348119 174.8372564 -193.6769584 -18.8397020
|
|
0.00 5.2872339 175.2417452 -195.2594735 -20.0177283
|
|
0.17 5.2348119 174.8372564 -193.6769584 -18.8397020
|
|
0.33 5.0675477 173.6319496 -189.0804096 -15.4484600
|
|
0.50 4.7558112 171.6518481 -182.6350092 -10.9831611
|
|
0.67 4.2690291 168.9451514 -176.4799925 -7.5348411
|
|
0.83 3.6205636 165.5863113 -171.0308932 -5.4445819
|
|
1.00 2.8912799 161.6736484 -165.5185221 -3.8448737
|
|
1.17 2.1918181 157.3174724 -160.0013670 -2.6838947
|
|
1.33 1.6013167 152.6239542 -154.4830515 -1.8590974
|
|
1.50 1.1431299 147.6833091 -148.9645412 -1.2812321
|
|
1.67 0.8030989 142.5659573 -143.4500329 -0.8840756
|
|
1.83 0.5566768 137.3243326 -137.9288043 -0.6044717
|
|
2.00 0.3821955 131.9964771 -132.4163996 -0.4199225
|
|
2.17 0.2617320 126.6093588 -126.8938554 -0.2844965
|
|
2.33 0.1796882 121.1816396 -121.3820102 -0.2003706
|
|
2.50 0.1235521 115.7260539 -115.8596324 -0.1335785
|
|
2.67 0.0848588 110.2513123 -110.3469603 -0.0956480
|
|
2.83 0.0583707 104.7634106 -104.8259683 -0.0625577
|
|
3.00 0.0404345 99.2664543 -99.3114725 -0.0450181
|
|
3.17 0.0281657 93.7632294 -93.7925928 -0.0293634
|
|
3.33 0.0195485 88.2556419 -88.2758498 -0.0202079
|
|
3.50 0.0134673 82.7450263 -82.7591913 -0.0141649
|
|
3.67 0.0092841 77.2323226 -77.2404033 -0.0080807
|
|
3.83 0.0064474 71.7181789 -71.7254815 -0.0073027
|
|
4.00 0.0044686 66.2030362 -66.2053744 -0.0023382
|
|
4.17 0.0030527 60.6872016 -60.6912828 -0.0040812
|
|
4.33 0.0020707 55.1708936 -55.1708754 0.0000182
|
|
4.50 0.0014174 49.6542641 -49.6565585 -0.0022944
|
|
4.67 0.0009695 44.1374147 -44.1368662 0.0005486
|
|
4.83 0.0006410 38.6204153 -38.6214200 -0.0010047
|
|
5.00 0.0004054 33.1033165 -33.1031714 0.0001451
|
|
5.17 0.0002518 27.5861544 -27.5860905 0.0000639
|
|
5.33 0.0001534 22.0689531 -22.0695328 -0.0005797
|
|
5.50 0.0000835 16.5517279 -16.5508313 0.0008967
|
|
5.67 0.0000348 11.0344897 -11.0356781 -0.0011885
|
|
5.83 0.0000105 5.5172458 -5.5158842 0.0013616
|