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 0.0000048 -198.6208627 198.6194404 -0.0014223
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-5.83 0.0000106 -193.1036169 193.1049785 0.0013615
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-5.67 0.0000350 -187.5863730 187.5851845 -0.0011885
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-5.50 0.0000838 -182.0691348 182.0700314 0.0008966
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-5.33 0.0001539 -176.5519097 176.5513298 -0.0005799
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-5.17 0.0002525 -171.0347085 171.0347722 0.0000636
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-5.00 0.0004065 -165.5175468 165.5176912 0.0001445
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-4.83 0.0006425 -160.0004484 159.9994427 -0.0010057
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-4.67 0.0009715 -154.4834496 154.4839965 0.0005469
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-4.50 0.0014201 -148.9666012 148.9643041 -0.0022971
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-4.33 0.0020741 -143.4499730 143.4499872 0.0000142
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-4.17 0.0030571 -137.9336670 137.9295798 -0.0040871
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-4.00 0.0044741 -132.4178349 132.4154883 -0.0023467
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-3.83 0.0064543 -126.9026957 126.8953811 -0.0073146
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-3.67 0.0092927 -121.3885564 121.3804593 -0.0080971
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-3.50 0.0134782 -115.8758585 115.8616714 -0.0141871
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-3.33 0.0195623 -110.3652504 110.3450129 -0.0202376
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-3.17 0.0281830 -104.8576725 104.8282699 -0.0294026
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-3.00 0.0404559 -99.3544598 99.3093902 -0.0450697
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-2.83 0.0583964 -93.8575191 93.7948944 -0.0626248
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-2.67 0.0848890 -88.3696369 88.2739023 -0.0957346
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-2.50 0.1235874 -82.8949194 82.7612303 -0.1336891
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-2.33 0.1797307 -77.4393632 77.2388524 -0.2005108
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-2.17 0.2617858 -72.0116802 71.7270073 -0.2846729
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-2.00 0.3822678 -66.6246063 66.2044631 -0.4201432
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-1.83 0.5567809 -61.2968065 60.6920583 -0.6047481
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-1.67 0.8032549 -56.0552536 55.1708297 -0.8844239
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-1.50 1.1433576 -50.9379980 49.6563215 -1.2816765
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-1.33 1.6016172 -45.9974839 44.1378111 -1.8596728
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-1.17 2.1921558 -41.3041423 38.6194956 -2.6846467
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-1.00 2.8915839 -36.9481937 33.1023406 -3.8458531
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-0.83 3.6207506 -33.0358037 27.5899695 -5.4458343
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-0.67 4.2690217 -29.6772642 22.1408702 -7.5363940
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-0.50 4.7555479 -26.9708662 15.9858535 -10.9850127
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-0.33 5.0670102 -24.9910226 9.5404531 -15.4505696
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-0.17 5.2340595 -23.7858923 4.9439043 -18.8419880
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0.00 5.2864001 -23.3814663 3.3613892 -20.0200771
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0.17 5.2340595 -23.7858923 4.9439043 -18.8419880
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0.33 5.0670102 -24.9910226 9.5404531 -15.4505696
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0.50 4.7555479 -26.9708662 15.9858535 -10.9850127
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0.67 4.2690217 -29.6772642 22.1408702 -7.5363940
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0.83 3.6207506 -33.0358037 27.5899695 -5.4458343
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1.00 2.8915839 -36.9481937 33.1023406 -3.8458531
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1.17 2.1921558 -41.3041423 38.6194956 -2.6846467
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1.33 1.6016172 -45.9974839 44.1378111 -1.8596728
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1.50 1.1433576 -50.9379980 49.6563215 -1.2816765
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1.67 0.8032549 -56.0552536 55.1708297 -0.8844239
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1.83 0.5567809 -61.2968065 60.6920583 -0.6047481
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2.00 0.3822678 -66.6246063 66.2044631 -0.4201432
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2.17 0.2617858 -72.0116802 71.7270073 -0.2846729
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2.33 0.1797307 -77.4393632 77.2388524 -0.2005108
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2.50 0.1235874 -82.8949194 82.7612303 -0.1336891
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2.67 0.0848890 -88.3696369 88.2739023 -0.0957346
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2.83 0.0583964 -93.8575191 93.7948944 -0.0626248
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3.00 0.0404559 -99.3544598 99.3093902 -0.0450697
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3.17 0.0281830 -104.8576725 104.8282699 -0.0294026
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3.33 0.0195623 -110.3652504 110.3450129 -0.0202376
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3.50 0.0134782 -115.8758585 115.8616714 -0.0141871
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3.67 0.0092927 -121.3885564 121.3804593 -0.0080971
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3.83 0.0064543 -126.9026957 126.8953811 -0.0073146
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4.00 0.0044741 -132.4178349 132.4154883 -0.0023467
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4.17 0.0030571 -137.9336670 137.9295798 -0.0040871
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4.33 0.0020741 -143.4499730 143.4499872 0.0000142
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4.50 0.0014201 -148.9666012 148.9643041 -0.0022971
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4.67 0.0009715 -154.4834496 154.4839965 0.0005469
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4.83 0.0006425 -160.0004484 159.9994427 -0.0010057
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5.00 0.0004065 -165.5175468 165.5176912 0.0001445
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5.17 0.0002525 -171.0347085 171.0347722 0.0000636
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5.33 0.0001539 -176.5519097 176.5513298 -0.0005799
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5.50 0.0000838 -182.0691348 182.0700314 0.0008966
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5.67 0.0000350 -187.5863730 187.5851845 -0.0011885
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5.83 0.0000106 -193.1036169 193.1049785 0.0013615
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