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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-5.83 0.0000148 396.7402157 -397.2403268 -0.5001110
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-5.67 0.0000423 396.7402127 -397.2428745 -0.5026619
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-5.50 0.0000937 396.7402028 -397.2407815 -0.5005787
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-5.33 0.0001656 396.7401783 -397.2422368 -0.5020585
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-5.17 0.0002659 396.7401281 -397.2415483 -0.5014202
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-5.00 0.0004219 396.7400365 -397.2413831 -0.5013466
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-4.83 0.0006603 396.7398791 -397.2423854 -0.5025063
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-4.67 0.0009918 396.7396194 -397.2405855 -0.5009661
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-4.50 0.0014433 396.7392061 -397.2430316 -0.5038255
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-4.33 0.0021012 396.7385691 -397.2401023 -0.5015332
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-4.17 0.0030891 396.7376058 -397.2432636 -0.5056577
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-4.00 0.0045119 396.7361636 -397.2401089 -0.5039454
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-3.83 0.0064989 396.7340228 -397.2429699 -0.5089471
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-3.67 0.0093456 396.7308751 -397.2406455 -0.5097704
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-3.50 0.0135403 396.7262780 -397.2421873 -0.5159093
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-3.33 0.0196334 396.7195815 -397.2415996 -0.5220181
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-3.17 0.0282617 396.7098440 -397.2410964 -0.5312524
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-3.00 0.0405407 396.6957291 -397.2427299 -0.5470008
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-2.83 0.0584835 396.6753294 -397.2399795 -0.5646501
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-2.67 0.0849697 396.6458580 -397.2437254 -0.5978674
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-2.50 0.1236461 396.6032096 -397.2391512 -0.6359416
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-2.33 0.1797431 396.5413913 -397.2442829 -0.7028916
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-2.17 0.2617132 396.4516984 -397.2388819 -0.7871834
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-2.00 0.3820511 396.3214082 -397.2441799 -0.9227716
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-1.83 0.5563431 396.1318783 -397.2393385 -1.1074602
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-1.67 0.8025154 395.8561694 -397.2433209 -1.3871515
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-1.50 1.1422530 395.4562775 -397.2405830 -1.7843054
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-1.33 1.6001377 394.8798136 -397.2418471 -2.3620335
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-1.17 2.1904089 394.0564026 -397.2429164 -3.1865138
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-1.00 2.8898537 392.8958627 -397.2428253 -4.3469626
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-0.83 3.6194795 391.2920236 -397.2379502 -5.9459266
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-0.67 4.2687043 389.1345226 -397.1698033 -8.0352807
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-0.50 4.7565964 386.3249234 -397.8075738 -11.4826504
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-0.33 5.0696055 382.7886066 -398.7357279 -15.9471213
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-0.17 5.2379752 378.4771818 -397.8150306 -19.3378488
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0.00 5.2908656 373.3644625 -393.8802999 -20.5158374
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0.17 5.2378098 367.4422233 -386.7805392 -19.3383160
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0.33 5.0686234 360.7187234 -376.6667452 -15.9480217
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0.50 4.7539149 353.2202777 -364.7040997 -11.4838220
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0.67 4.2636594 344.9955340 -353.0318379 -8.0363039
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0.83 3.6118642 336.1194679 -342.0654934 -5.9460255
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1.00 2.8799555 326.6909033 -331.0358772 -4.3449739
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1.17 2.1788956 316.8205477 -320.0014769 -3.1809293
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1.33 1.5878396 306.6148170 -308.9659163 -2.3510993
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1.50 1.1299546 296.1640139 -297.9301608 -1.7661469
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1.67 0.7908536 285.5385154 -286.8984073 -1.3598919
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1.83 0.5457795 274.7906153 -275.8599336 -1.0693183
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2.00 0.3728476 263.9581518 -264.8302836 -0.8721318
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2.17 0.2539278 253.0678584 -253.7904943 -0.7226359
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2.33 0.1732869 242.1381620 -242.7614040 -0.6232420
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2.50 0.1183691 231.1815824 -231.7217809 -0.5401985
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2.67 0.0807095 220.2066437 -220.6918637 -0.4852200
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2.83 0.0550736 209.2191831 -209.6536265 -0.4344434
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3.00 0.0378191 198.2231755 -198.6218855 -0.3987100
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3.17 0.0260933 187.2213018 -187.5857606 -0.3644588
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3.33 0.0179194 176.2153844 -176.5517725 -0.3363881
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3.50 0.0122039 165.2066897 -165.5178688 -0.3111792
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3.67 0.0083148 154.1961012 -154.4818357 -0.2857345
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3.83 0.0057078 143.1842222 -143.4496687 -0.2654466
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4.00 0.0039086 132.1714582 -132.4123164 -0.2408583
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4.17 0.0026345 121.1580886 -121.3809797 -0.2228911
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4.33 0.0017617 110.1443101 -110.3433271 -0.1990170
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4.50 0.0011896 99.1302577 -99.3117651 -0.1815073
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4.67 0.0008024 88.1160208 -88.2748275 -0.1588068
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4.83 0.0005214 77.1016595 -77.2421362 -0.1404767
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5.00 0.0003225 66.0872173 -66.2066424 -0.1194252
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5.17 0.0001953 55.0727247 -55.1723163 -0.0995917
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5.33 0.0001157 44.0582015 -44.1385135 -0.0803120
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5.50 0.0000601 33.0436604 -33.1025668 -0.0589064
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5.67 0.0000226 22.0291098 -22.0701685 -0.0410587
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5.83 0.0000061 11.0145555 -11.0331294 -0.0185739
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6.00 0.0000053 -0.0000000 -0.0014223 -0.0014223
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