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 0.0000047 -198.6208627 231.7229175 33.1020548
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-5.83 0.0000106 -193.1036169 226.1318271 33.0282102
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-5.67 0.0000350 -187.5863730 220.3821479 32.7957749
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-5.50 0.0000839 -182.0691348 214.4838527 32.4147179
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-5.33 0.0001541 -176.5519097 208.4287522 31.8768425
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-5.17 0.0002528 -171.0347086 202.2225388 31.1878302
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-5.00 0.0004069 -165.5175469 195.8625453 30.3449983
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-4.83 0.0006431 -160.0004487 189.3481272 29.3476786
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-4.67 0.0009722 -154.4834502 182.6832548 28.1998046
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-4.50 0.0014208 -148.9666021 175.8608793 26.8942771
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-4.33 0.0020748 -143.4499744 168.8906224 25.4406480
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-4.17 0.0030578 -137.9336689 161.7610182 23.8273493
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-4.00 0.0044746 -132.4178376 154.4844730 22.0666354
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-3.83 0.0064545 -126.9026991 147.0486554 20.1459563
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-3.67 0.0092927 -121.3885606 139.4647663 18.0762056
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-3.50 0.0134782 -115.8758635 131.7237542 15.8478906
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-3.33 0.0195632 -110.3652563 123.8316146 13.4663584
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-3.17 0.0281857 -104.8576793 115.7861338 10.9284545
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-3.00 0.0404612 -99.3544681 107.5852595 8.2307914
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-2.83 0.0584051 -93.8575296 99.2355121 5.3779826
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-2.67 0.0849019 -88.3696509 90.7260118 2.3563609
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-2.50 0.1236049 -82.8949390 82.0715745 -0.8233645
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-2.33 0.1797524 -77.4393910 73.2541746 -4.1852164
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-2.17 0.2618106 -72.0117194 64.2940506 -7.7176688
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-2.00 0.3822945 -66.6246609 55.1699709 -11.4546900
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-1.83 0.5568061 -61.2968804 45.9027757 -15.3941048
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-1.67 0.8032697 -56.0553508 36.4735170 -19.5818338
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-1.50 1.1433453 -50.9381203 26.8978513 -24.0402690
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-1.33 1.6015585 -45.9976292 17.1657318 -28.8318974
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-1.17 2.1920390 -41.3043015 7.2846768 -34.0196247
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-1.00 2.8914140 -36.9483489 -2.7310327 -39.6793816
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-0.83 3.6205576 -33.0359294 -12.8344014 -45.8703308
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-0.67 4.2688672 -29.6773314 -22.8528296 -52.5301610
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-0.50 4.7555117 -26.9708524 -33.3152827 -60.2861351
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-0.33 5.0671421 -24.9909230 -43.4083640 -68.3992870
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-0.17 5.2343361 -23.7857266 -50.4919369 -74.2776635
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0.00 5.2867327 -23.3812759 -52.9623123 -76.3435882
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0.17 5.2343361 -23.7857266 -50.4919369 -74.2776635
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0.33 5.0671421 -24.9909230 -43.4083640 -68.3992870
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0.50 4.7555117 -26.9708524 -33.3152827 -60.2861351
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0.67 4.2688672 -29.6773314 -22.8528296 -52.5301610
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0.83 3.6205576 -33.0359294 -12.8344014 -45.8703308
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1.00 2.8914140 -36.9483489 -2.7310327 -39.6793816
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1.17 2.1920390 -41.3043015 7.2846768 -34.0196247
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1.33 1.6015585 -45.9976292 17.1657318 -28.8318974
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1.50 1.1433453 -50.9381203 26.8978513 -24.0402690
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1.67 0.8032697 -56.0553508 36.4735170 -19.5818338
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1.83 0.5568061 -61.2968804 45.9027757 -15.3941048
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2.00 0.3822945 -66.6246609 55.1699709 -11.4546900
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2.17 0.2618106 -72.0117194 64.2940506 -7.7176688
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2.33 0.1797524 -77.4393910 73.2541746 -4.1852164
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2.50 0.1236049 -82.8949390 82.0715745 -0.8233645
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2.67 0.0849019 -88.3696509 90.7260118 2.3563609
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2.83 0.0584051 -93.8575296 99.2355121 5.3779826
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3.00 0.0404612 -99.3544681 107.5852595 8.2307914
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3.17 0.0281857 -104.8576793 115.7861338 10.9284545
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3.33 0.0195632 -110.3652563 123.8316146 13.4663584
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3.50 0.0134782 -115.8758635 131.7237542 15.8478906
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3.67 0.0092927 -121.3885606 139.4647663 18.0762056
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3.83 0.0064545 -126.9026991 147.0486554 20.1459563
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4.00 0.0044746 -132.4178376 154.4844730 22.0666354
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4.17 0.0030578 -137.9336689 161.7610182 23.8273493
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4.33 0.0020748 -143.4499744 168.8906224 25.4406480
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4.50 0.0014208 -148.9666021 175.8608793 26.8942771
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4.67 0.0009722 -154.4834502 182.6832548 28.1998046
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4.83 0.0006431 -160.0004487 189.3481272 29.3476786
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5.00 0.0004069 -165.5175469 195.8625453 30.3449983
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5.17 0.0002528 -171.0347086 202.2225388 31.1878302
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5.33 0.0001541 -176.5519097 208.4287522 31.8768425
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5.50 0.0000839 -182.0691348 214.4838527 32.4147179
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5.67 0.0000350 -187.5863730 220.3821479 32.7957749
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5.83 0.0000106 -193.1036169 226.1318271 33.0282102
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