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 0.0000053 396.7413599 -397.2431476 -0.5017877
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-5.83 0.0000148 396.7413593 -397.2403633 -0.4990040
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-5.67 0.0000423 396.7413562 -397.2429111 -0.5015549
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-5.50 0.0000937 396.7413463 -397.2408180 -0.4994717
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-5.33 0.0001656 396.7413219 -397.2422734 -0.5009515
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-5.17 0.0002659 396.7412717 -397.2415849 -0.5003132
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-5.00 0.0004220 396.7411800 -397.2414196 -0.5002396
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-4.83 0.0006604 396.7410226 -397.2424220 -0.5013994
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-4.67 0.0009920 396.7407628 -397.2406220 -0.4998593
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-4.50 0.0014436 396.7403494 -397.2430682 -0.5027188
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-4.33 0.0021017 396.7397122 -397.2401389 -0.5004266
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-4.17 0.0030897 396.7387487 -397.2433001 -0.5045514
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-4.00 0.0045127 396.7373061 -397.2401455 -0.5028394
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-3.83 0.0065000 396.7351648 -397.2430065 -0.5078416
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-3.67 0.0093473 396.7320166 -397.2406821 -0.5086655
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-3.50 0.0135427 396.7274185 -397.2422238 -0.5148053
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-3.33 0.0196366 396.7207208 -397.2416361 -0.5209154
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-3.17 0.0282661 396.7109815 -397.2411329 -0.5301514
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-3.00 0.0405466 396.6968642 -397.2427665 -0.5459022
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-2.83 0.0584916 396.6764612 -397.2400161 -0.5635549
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-2.67 0.0849807 396.6469851 -397.2437619 -0.5967768
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-2.50 0.1236609 396.6043305 -397.2391878 -0.6348573
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-2.33 0.1797630 396.5425036 -397.2443195 -0.7018159
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-2.17 0.2617401 396.4527990 -397.2389184 -0.7861194
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-2.00 0.3820876 396.3224930 -397.2442164 -0.9217234
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-1.83 0.5563925 396.1329415 -397.2393750 -1.1064335
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-1.67 0.8025813 395.8572036 -397.2433574 -1.3861539
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-1.50 1.1423384 395.4572725 -397.2406195 -1.7833471
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-1.33 1.6002442 394.8807561 -397.2418837 -2.3611276
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-1.17 2.1905347 394.0572764 -397.2429530 -3.1856766
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-1.00 2.8899918 392.8966486 -397.2428618 -4.3462132
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-0.83 3.6196159 391.2927005 -397.2379868 -5.9452862
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-0.67 4.2688207 389.1350699 -397.1698399 -8.0347700
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-0.50 4.7566765 386.3253233 -397.8076104 -11.4822871
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-0.33 5.0696405 382.7888469 -398.7357646 -15.9469177
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-0.17 5.2379643 378.4772571 -397.8150672 -19.3378101
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0.00 5.2908136 373.3643743 -393.8803361 -20.5159618
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0.17 5.2377236 367.4419793 -386.7805748 -19.3385955
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0.33 5.0685105 360.7183369 -376.6667799 -15.9484430
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0.50 4.7537825 353.2197656 -364.7041333 -11.4843677
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0.67 4.2635156 344.9949166 -353.0318704 -8.0369539
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0.83 3.6117200 336.1187669 -342.0655249 -5.9467580
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1.00 2.8798232 326.6901406 -331.0359076 -4.3457670
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1.17 2.1787836 316.8197435 -320.0015064 -3.1817629
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1.33 1.5877500 306.6139883 -308.9659447 -2.3519564
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1.50 1.1298847 296.1631746 -297.9301882 -1.7670136
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1.67 0.7907994 285.5376761 -286.8984337 -1.3607576
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1.83 0.5457374 274.7897844 -275.8599589 -1.0701746
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2.00 0.3728148 263.9573358 -264.8303080 -0.8729722
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2.17 0.2539021 253.0670623 -253.7905176 -0.7234553
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2.33 0.1732667 242.1373898 -242.7614263 -0.6240365
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2.50 0.1183533 231.1808373 -231.7218022 -0.5409650
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2.67 0.0806974 220.2059280 -220.6918840 -0.4859560
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2.83 0.0550644 209.2184987 -209.6536458 -0.4351471
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3.00 0.0378121 198.2225238 -198.6219038 -0.3993800
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3.17 0.0260880 187.2206838 -187.5857779 -0.3650941
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3.33 0.0179154 176.2148010 -176.5517888 -0.3369877
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3.50 0.0122009 165.2061415 -165.5178840 -0.3117426
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3.67 0.0083127 154.1955887 -154.4818499 -0.2862612
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3.83 0.0057063 143.1837456 -143.4496819 -0.2659363
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4.00 0.0039076 132.1710178 -132.4123286 -0.2413108
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4.17 0.0026337 121.1576846 -121.3809909 -0.2233063
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4.33 0.0017611 110.1439426 -110.3433373 -0.1993947
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4.50 0.0011891 99.1299268 -99.3117742 -0.1818474
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4.67 0.0008021 88.1157265 -88.2748357 -0.1591092
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4.83 0.0005212 77.1014019 -77.2421433 -0.1407414
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5.00 0.0003224 66.0869964 -66.2066485 -0.1196521
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5.17 0.0001952 55.0725406 -55.1723214 -0.0997808
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5.33 0.0001156 44.0580543 -44.1385176 -0.0804633
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5.50 0.0000600 33.0435499 -33.1025698 -0.0590199
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5.67 0.0000225 22.0290362 -22.0701705 -0.0411344
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5.83 0.0000061 11.0145186 -11.0331304 -0.0186117
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