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 396.7435788 -397.2431476 -0.4995688
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-5.83 0.0000143 396.7435783 -397.2403633 -0.4967851
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-5.67 0.0000413 396.7435753 -397.2429111 -0.4993358
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-5.50 0.0000921 396.7435656 -397.2408180 -0.4972524
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-5.33 0.0001633 396.7435416 -397.2422734 -0.4987318
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-5.17 0.0002625 396.7434923 -397.2415849 -0.4980926
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-5.00 0.0004171 396.7434020 -397.2414196 -0.4980177
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-4.83 0.0006536 396.7432467 -397.2424220 -0.4991753
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-4.67 0.0009827 396.7429900 -397.2406220 -0.4976320
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-4.50 0.0014312 396.7425813 -397.2430682 -0.5004869
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-4.33 0.0020851 396.7419506 -397.2401389 -0.4981883
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-4.17 0.0030677 396.7409962 -397.2433001 -0.5023039
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-4.00 0.0044839 396.7395661 -397.2401455 -0.5005794
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-3.83 0.0064635 396.7374417 -397.2430065 -0.5055647
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-3.67 0.0093028 396.7343159 -397.2406821 -0.5063661
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-3.50 0.0134908 396.7297473 -397.2422238 -0.5124766
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-3.33 0.0195789 396.7230868 -397.2416361 -0.5185494
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-3.17 0.0282046 396.7133936 -397.2411329 -0.5277394
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-3.00 0.0404829 396.6993318 -397.2427665 -0.5434347
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-2.83 0.0584267 396.6789939 -397.2400161 -0.5610221
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-2.67 0.0849159 396.6495931 -397.2437619 -0.5941689
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-2.50 0.1235986 396.6070235 -397.2391878 -0.6321643
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-2.33 0.1797065 396.5452911 -397.2443195 -0.6990284
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-2.17 0.2616927 396.4556898 -397.2389184 -0.7832286
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-2.00 0.3820513 396.3254942 -397.2442164 -0.9187223
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-1.83 0.5563666 396.1360587 -397.2393750 -1.1033163
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-1.67 0.8025636 395.8604407 -397.2433574 -1.3829167
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-1.50 1.1423334 395.4606323 -397.2406195 -1.7799872
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-1.33 1.6002760 394.8842391 -397.2418837 -2.3576446
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-1.17 2.1906533 394.0608770 -397.2429530 -3.1820760
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-1.00 2.8902594 392.9003478 -397.2428618 -4.3425140
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-0.83 3.6200763 391.2964568 -397.2379868 -5.9415300
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-0.67 4.2694744 389.1388126 -397.1698399 -8.0310273
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-0.50 4.7574782 386.3289529 -397.8076104 -11.4786576
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-0.33 5.0705092 382.7922416 -398.7357646 -15.9435231
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-0.17 5.2387934 378.4802850 -397.8150672 -19.3347822
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0.00 5.2914825 373.3669100 -393.8803361 -20.5134261
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0.17 5.2381216 367.4439217 -386.7805748 -19.3366531
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0.33 5.0685686 360.7196259 -376.6667799 -15.9471540
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0.50 4.7534982 353.2203924 -364.7041333 -11.4837409
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0.67 4.2629535 344.9949238 -353.0318704 -8.0369466
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0.83 3.6109906 336.1182393 -342.0655249 -5.9472856
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1.00 2.8790503 326.6891883 -331.0359076 -4.3467193
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1.17 2.1780713 316.8184837 -320.0015064 -3.1830227
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1.33 1.5871600 306.6125294 -308.9659447 -2.3534153
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1.50 1.1294354 296.1616067 -297.9301882 -1.7685815
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1.67 0.7904797 285.5360683 -286.8984337 -1.3623654
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1.83 0.5455229 274.7881859 -275.8599589 -1.0717730
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2.00 0.3726788 263.9557799 -264.8303080 -0.8745281
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2.17 0.2538215 253.0655702 -253.7905176 -0.7249475
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2.33 0.1732240 242.1359739 -242.7614263 -0.6254524
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2.50 0.1183359 231.1795044 -231.7218022 -0.5422979
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2.67 0.0806968 220.2046809 -220.6918840 -0.4872031
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2.83 0.0550750 209.2173375 -209.6536458 -0.4363083
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3.00 0.0378305 198.2214469 -198.6219038 -0.4004569
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3.17 0.0261116 187.2196886 -187.5857779 -0.3660893
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3.33 0.0179417 176.2138837 -176.5517888 -0.3379050
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3.50 0.0122273 165.2052981 -165.5178840 -0.3125859
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3.67 0.0083372 154.1948153 -154.4818499 -0.2870346
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3.83 0.0057280 143.1830385 -143.4496819 -0.2666435
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4.00 0.0039261 132.1703736 -132.4123286 -0.2419550
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4.17 0.0026489 121.1571004 -121.3809909 -0.2238904
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4.33 0.0017731 110.1434162 -110.3433373 -0.1999211
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4.50 0.0011981 99.1294563 -99.3117742 -0.1823178
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4.67 0.0008086 88.1153105 -88.2748357 -0.1595251
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4.83 0.0005258 77.1010395 -77.2421433 -0.1411038
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5.00 0.0003258 66.0866868 -66.2066485 -0.1199617
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5.17 0.0001978 55.0722833 -55.1723214 -0.1000381
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5.33 0.0001175 44.0578488 -44.1385176 -0.0806687
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5.50 0.0000614 33.0433961 -33.1025698 -0.0591738
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5.67 0.0000233 22.0289337 -22.0701705 -0.0412368
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5.83 0.0000064 11.0144674 -11.0331304 -0.0186630
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