mirror of https://gitlab.com/QEF/q-e.git
74 lines
5.5 KiB
Plaintext
74 lines
5.5 KiB
Plaintext
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
|
|
-5.83 0.0000 11.7222387 -11.3274888 0.3947499
|
|
-5.67 0.0000 13.7841820 -13.3089821 0.4751999
|
|
-5.50 0.0001 17.2318043 -16.6991619 0.5326424
|
|
-5.33 0.0001 22.0532205 -21.5085864 0.5446342
|
|
-5.17 0.0002 27.5686458 -27.0351070 0.5335388
|
|
-5.00 0.0003 33.0810043 -32.5594192 0.5215851
|
|
-4.83 0.0006 38.5948819 -38.0861428 0.5087392
|
|
-4.67 0.0009 44.1085983 -43.6103297 0.4982686
|
|
-4.50 0.0013 49.6208107 -49.1370538 0.4837569
|
|
-4.33 0.0019 55.1355115 -54.6614063 0.4741053
|
|
-4.17 0.0028 60.6461332 -60.1877706 0.4583626
|
|
-4.00 0.0041 66.1609524 -65.7126959 0.4482565
|
|
-3.83 0.0060 71.6699766 -71.2382768 0.4316998
|
|
-3.67 0.0087 77.1834385 -76.7641828 0.4192558
|
|
-3.50 0.0127 82.6903188 -82.2886230 0.4016958
|
|
-3.33 0.0185 88.2000422 -87.8157827 0.3842594
|
|
-3.17 0.0269 93.7027874 -93.3389221 0.3638653
|
|
-3.00 0.0388 99.2045744 -98.8673566 0.3372178
|
|
-2.83 0.0563 104.6981913 -104.3893273 0.3088640
|
|
-2.67 0.0823 110.1841121 -109.9187404 0.2653717
|
|
-2.50 0.1204 115.6573292 -115.4399981 0.2173311
|
|
-2.33 0.1758 121.1108063 -120.9697832 0.1410231
|
|
-2.17 0.2570 126.5389537 -126.4910659 0.0478878
|
|
-2.00 0.3766 131.9246302 -132.0203793 -0.0957491
|
|
-1.83 0.5503 137.2549019 -137.5426104 -0.2877085
|
|
-1.67 0.7961 142.4967651 -143.0704855 -0.5737204
|
|
-1.50 1.1357 147.6184721 -148.5946794 -0.9762072
|
|
-1.33 1.5939 152.5619194 -154.1202190 -1.5582996
|
|
-1.17 2.1849 157.2614877 -159.6476336 -2.3861459
|
|
-1.00 2.8853 161.6233698 -165.1725557 -3.5491859
|
|
-0.83 3.6160 165.5432292 -170.6931990 -5.1499699
|
|
-0.67 4.2660 168.9102335 -176.1509140 -7.2406805
|
|
-0.50 4.7542 171.6244936 -182.3134006 -10.6889070
|
|
-0.33 5.0670 173.6141870 -188.7681090 -15.1539221
|
|
-0.17 5.2348 174.8268567 -193.3715991 -18.5447424
|
|
0.00 5.2873 175.2413883 -194.9637469 -19.7223586
|
|
0.17 5.2349 174.8441490 -193.3880790 -18.5439300
|
|
0.33 5.0681 173.6487369 -188.8010215 -15.1522847
|
|
0.50 4.7573 171.6761183 -182.3628360 -10.6867176
|
|
0.67 4.2719 168.9784467 -176.2167471 -7.2383004
|
|
0.83 3.6250 165.6271205 -170.7755785 -5.1484580
|
|
1.00 2.8971 161.7215654 -165.2713231 -3.5497578
|
|
1.17 2.1986 157.3721979 -159.7629424 -2.3907445
|
|
1.33 1.6086 152.6830558 -154.2519355 -1.5688796
|
|
1.50 1.1505 147.7477953 -148.7429039 -0.9951086
|
|
1.67 0.8101 142.6320259 -143.2351621 -0.6031362
|
|
1.83 0.5630 137.3939581 -137.7237432 -0.3297851
|
|
2.00 0.3878 132.0655320 -132.2180192 -0.1524873
|
|
2.17 0.2665 126.6799930 -126.7051086 -0.0251156
|
|
2.33 0.1837 121.2505305 -121.2003799 0.0501506
|
|
2.50 0.1268 115.7945281 -115.6869619 0.1075662
|
|
2.67 0.0875 110.3177919 -110.1822785 0.1355134
|
|
2.83 0.0605 104.8275459 -104.6692308 0.1583152
|
|
3.00 0.0422 99.3289556 -99.1638154 0.1651402
|
|
3.17 0.0296 93.8216754 -93.6517867 0.1698887
|
|
3.33 0.0207 88.3130209 -88.1451417 0.1678792
|
|
3.50 0.0143 82.7970574 -82.6344669 0.1625904
|
|
3.67 0.0100 77.2836769 -77.1264274 0.1572496
|
|
3.83 0.0070 71.7635126 -71.6171098 0.1464028
|
|
4.00 0.0049 66.2476298 -66.1078220 0.1398078
|
|
4.17 0.0034 60.7258322 -60.5995904 0.1262417
|
|
4.33 0.0023 55.2081410 -55.0894228 0.1187182
|
|
4.50 0.0016 49.6863021 -49.5818453 0.1044568
|
|
4.67 0.0011 44.1669000 -44.0712572 0.0956428
|
|
4.83 0.0007 38.6459551 -38.5638808 0.0820743
|
|
5.00 0.0005 33.1248203 -33.0532863 0.0715340
|
|
5.17 0.0003 27.6051838 -27.5457614 0.0594224
|
|
5.33 0.0002 22.0824657 -22.0354230 0.0470427
|
|
5.50 0.0001 17.2537461 -17.1917570 0.0619891
|
|
5.67 0.0001 13.7988134 -13.6835509 0.1152625
|
|
5.83 0.0000 11.7295553 -11.5287421 0.2008132
|
|
6.00 0.0000 11.0326942 -10.7376964 0.2949979
|