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)
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-5.83 0.0000 -30.8208947 33.0282076 2.2073129
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-5.67 0.0000 -30.5910113 32.7957746 2.2047633
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-5.50 0.0001 -30.2078767 32.4147256 2.2068489
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-5.33 0.0002 -29.6714985 31.8768714 2.2053729
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-5.17 0.0003 -28.9818873 31.1879042 2.2060169
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-5.00 0.0004 -28.1390586 30.3451569 2.2060983
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-4.83 0.0006 -27.1430365 29.3479852 2.2049487
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-4.67 0.0010 -25.9938570 28.2003590 2.2065019
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-4.50 0.0014 -24.6915711 26.8952298 2.2036587
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-4.33 0.0021 -23.2362483 25.4422193 2.2059710
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-4.17 0.0031 -21.6279906 23.8298614 2.2018708
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-4.00 0.0045 -19.8669497 22.0705625 2.2036128
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-3.83 0.0064 -17.9533443 20.1519913 2.1986470
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-3.67 0.0093 -15.8874813 18.0853485 2.1978672
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-3.50 0.0135 -13.6698019 15.8615828 2.1917809
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-3.33 0.0196 -11.3009545 13.4866897 2.1857352
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-3.17 0.0282 -8.7818789 10.9584553 2.1765764
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-3.00 0.0404 -6.1139100 8.2748274 2.1609174
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-2.83 0.0584 -3.2989542 5.4423265 2.1433723
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-2.67 0.0849 -0.3397977 2.4500726 2.1102749
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-2.50 0.1236 2.7594534 -0.6871182 2.0723352
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-2.33 0.1797 5.9928026 -3.9872716 2.0055310
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-2.17 0.2618 9.3515385 -7.4301491 1.9213894
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-2.00 0.3822 12.8229258 -11.0369825 1.7859433
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-1.83 0.5567 16.3883017 -14.7869333 1.6013685
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-1.67 0.8032 20.0206968 -18.6989647 1.3217321
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-1.50 1.1432 23.6820671 -22.7575326 0.9245345
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-1.33 1.6014 27.3199776 -26.9733595 0.3466181
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-1.17 2.1919 30.8640079 -31.3422482 -0.4782403
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-1.00 2.8913 34.2239461 -35.8632334 -1.6392873
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-0.83 3.6205 37.2936281 -40.5326915 -3.2390634
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-0.67 4.2689 39.9627532 -45.2921346 -5.3293814
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-0.50 4.7557 42.1330068 -50.9107518 -8.7777451
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-0.33 5.0675 43.7299381 -56.9730096 -13.2430714
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-0.17 5.2348 44.7053444 -61.3396727 -16.6343284
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0.00 5.2872 45.0331988 -62.8455593 -17.8123605
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0.17 5.2348 44.7053404 -61.3396727 -16.6343323
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0.33 5.0675 43.7299304 -56.9730096 -13.2430792
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0.50 4.7557 42.1329956 -50.9107518 -8.7777562
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0.67 4.2689 39.9627390 -45.2921346 -5.3293956
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0.83 3.6205 37.2936115 -40.5326915 -3.2390800
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1.00 2.8913 34.2239277 -35.8632334 -1.6393057
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1.17 2.1919 30.8639883 -31.3422482 -0.4782600
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1.33 1.6014 27.3199572 -26.9733595 0.3465977
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1.50 1.1432 23.6820463 -22.7575326 0.9245137
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1.67 0.8032 20.0206760 -18.6989647 1.3217113
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1.83 0.5567 16.3882811 -14.7869333 1.6013479
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2.00 0.3822 12.8229055 -11.0369825 1.7859231
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2.17 0.2618 9.3515187 -7.4301491 1.9213696
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2.33 0.1797 5.9927834 -3.9872716 2.0055117
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2.50 0.1236 2.7594348 -0.6871182 2.0723166
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2.67 0.0849 -0.3398155 2.4500726 2.1102570
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2.83 0.0584 -3.2989713 5.4423265 2.1433552
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3.00 0.0404 -6.1139264 8.2748274 2.1609010
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3.17 0.0282 -8.7818944 10.9584553 2.1765609
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3.33 0.0196 -11.3009692 13.4866897 2.1857205
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3.50 0.0135 -13.6698158 15.8615828 2.1917670
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3.67 0.0093 -15.8874942 18.0853485 2.1978543
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3.83 0.0064 -17.9533563 20.1519913 2.1986349
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4.00 0.0045 -19.8669609 22.0705625 2.2036016
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4.17 0.0031 -21.6280008 23.8298614 2.2018606
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4.33 0.0021 -23.2362577 25.4422193 2.2059616
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4.50 0.0014 -24.6915795 26.8952298 2.2036503
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4.67 0.0010 -25.9938645 28.2003590 2.2064944
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4.83 0.0006 -27.1430430 29.3479852 2.2049422
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5.00 0.0004 -28.1390642 30.3451569 2.2060927
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5.17 0.0003 -28.9818919 31.1879042 2.2060122
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5.33 0.0002 -29.6715022 31.8768714 2.2053692
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5.50 0.0001 -30.2078796 32.4147256 2.2068461
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5.67 0.0000 -30.5910132 32.7957746 2.2047614
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5.83 0.0000 -30.8208957 33.0282076 2.2073120
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6.00 0.0000 -30.8975232 33.1020518 2.2045286
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