mirror of https://gitlab.com/QEF/q-e.git
122 lines
9.8 KiB
Plaintext
122 lines
9.8 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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-7.87 0.0000135 2234.1651586 -2239.7653949 -5.6002363
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-7.73 -0.0000130 2234.1651567 -2239.7637615 -5.5986048
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-7.60 0.0000127 2234.1651583 -2239.7653419 -5.6001836
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-7.47 -0.0000118 2234.1651564 -2239.7638401 -5.5986837
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-7.33 0.0000111 2234.1651577 -2239.7652387 -5.6000810
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-7.20 -0.0000099 2234.1651560 -2239.7639665 -5.5988106
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-7.07 0.0000089 2234.1651569 -2239.7650908 -5.5999339
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-6.93 -0.0000074 2234.1651553 -2239.7641339 -5.5989785
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-6.80 0.0000061 2234.1651558 -2239.7649063 -5.5997505
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-6.67 -0.0000043 2234.1651545 -2239.7643331 -5.5991786
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-6.53 0.0000029 2234.1651544 -2239.7646951 -5.5995407
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-6.40 -0.0000009 2234.1651535 -2239.7645533 -5.5993999
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-6.27 -0.0000006 2234.1651528 -2239.7644689 -5.5993162
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-6.13 0.0000026 2234.1651522 -2239.7647822 -5.5996300
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-6.00 -0.0000042 2234.1651508 -2239.7642407 -5.5990898
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-5.87 0.0000062 2234.1651506 -2239.7650065 -5.5998560
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-5.73 -0.0000077 2234.1651486 -2239.7640236 -5.5988749
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-5.60 0.0000097 2234.1651487 -2239.7652131 -5.6000644
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-5.47 -0.0000109 2234.1651461 -2239.7638309 -5.5986848
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-5.33 0.0000127 2234.1651463 -2239.7653875 -5.6002412
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-5.20 -0.0000135 2234.1651431 -2239.7636594 -5.5985163
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-5.07 0.0000155 2234.1651433 -2239.7654888 -5.6003455
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-4.93 -0.0000153 2234.1651392 -2239.7635158 -5.5983766
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-4.80 0.0000177 2234.1651390 -2239.7655306 -5.6003916
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-4.67 -0.0000159 2234.1651337 -2239.7634249 -5.5982912
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-4.53 0.0000203 2234.1651321 -2239.7655056 -5.6003735
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-4.40 -0.0000138 2234.1651241 -2239.7633933 -5.5982692
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-4.27 0.0000238 2234.1651184 -2239.7654073 -5.6002889
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-4.13 -0.0000077 2234.1651039 -2239.7634254 -5.5983214
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-4.00 0.0000334 2234.1650881 -2239.7652320 -5.6001440
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-3.87 0.0000115 2234.1650570 -2239.7635228 -5.5984658
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-3.73 0.0000579 2234.1650131 -2239.7649789 -5.5999658
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-3.60 0.0000562 2234.1649377 -2239.7636846 -5.5987468
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-3.47 0.0001276 2234.1648218 -2239.7646500 -5.5998282
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-3.33 0.0001823 2234.1646289 -2239.7639073 -5.5992784
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-3.20 0.0003176 2234.1643172 -2239.7642501 -5.5999329
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-3.07 0.0004973 2234.1638066 -2239.7641856 -5.6003790
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-2.93 0.0008299 2234.1629781 -2239.7637862 -5.6008081
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-2.80 0.0013646 2234.1616231 -2239.7645125 -5.6028894
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-2.67 0.0022118 2234.1594034 -2239.7632669 -5.6038635
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-2.53 0.0035944 2234.1557795 -2239.7648808 -5.6091013
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-2.40 0.0058319 2234.1498768 -2239.7627005 -5.6128237
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-2.27 0.0095466 2234.1402677 -2239.7652841 -5.6250164
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-2.13 0.0153940 2234.1246125 -2239.7620931 -5.6374805
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-2.00 0.0248213 2234.0991934 -2239.7657198 -5.6665264
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-1.87 0.0399097 2234.0580457 -2239.7614422 -5.7033965
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-1.73 0.0643956 2233.9915788 -2239.7661949 -5.7746160
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-1.60 0.1030286 2233.8843280 -2239.7607255 -5.8763975
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-1.47 0.1641330 2233.7118185 -2239.7667408 -6.0549223
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-1.33 0.2606297 2233.4353863 -2239.7598675 -6.3244812
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-1.20 0.4134251 2232.9938888 -2239.7674662 -6.7735774
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-1.07 0.6497095 2232.2908893 -2239.7586300 -7.4677407
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-0.93 1.0090727 2231.1773141 -2239.7687954 -8.5914813
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-0.80 1.5457730 2229.4268039 -2239.7561534 -10.3293495
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-0.67 2.3213202 2226.7020114 -2239.7736301 -13.0716187
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-0.53 3.3386888 2222.5202494 -2239.7543544 -17.2341050
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-0.40 4.5167953 2216.2526539 -2240.0597880 -23.8071341
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-0.27 5.6505941 2207.1767908 -2240.1312892 -32.9544984
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-0.13 6.4333183 2194.6040689 -2236.0516467 -41.4475778
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0.00 6.6986161 2178.0561115 -2222.9724726 -44.9163611
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0.13 6.4333183 2157.3679830 -2198.7222373 -41.3542543
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0.27 5.6505941 2132.7046189 -2165.4724702 -32.7678514
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0.40 4.5167953 2104.5443961 -2128.0715596 -23.5271636
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0.53 3.3386888 2073.5759056 -2090.4367165 -16.8608109
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0.67 2.3213202 2040.5215817 -2053.1265828 -12.6050011
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0.80 1.5457730 2006.0102883 -2015.7796966 -9.7694083
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0.93 1.0090727 1970.5247125 -1978.4629291 -7.9382166
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1.07 0.6497095 1934.4022017 -1941.1233542 -6.7211525
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1.20 0.4134251 1897.8691152 -1903.8027809 -5.9336657
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1.33 0.2606297 1861.0745268 -1866.4657728 -5.3912460
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1.47 0.1641330 1824.1148731 -1829.1432366 -5.0283635
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1.60 0.1030286 1787.0512967 -1791.8078119 -4.7565152
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1.73 0.0643956 1749.9224615 -1754.4838717 -4.5614102
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1.87 0.0399097 1712.7528424 -1717.1497096 -4.3968672
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2.00 0.0248213 1675.5579042 -1679.8245778 -4.2666736
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2.13 0.0153940 1638.3472374 -1642.4915415 -4.1443042
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2.27 0.0095466 1601.1268066 -1605.1653231 -4.0385165
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2.40 0.0058319 1563.9003298 -1567.8333300 -3.9330003
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2.53 0.0035944 1526.6701465 -1530.5061008 -3.8359544
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2.67 0.0022118 1489.4376845 -1493.1750774 -3.7373930
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2.80 0.0013646 1452.2038182 -1455.8469136 -3.6430955
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2.93 0.0008299 1414.9690873 -1418.5167779 -3.5476906
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3.07 0.0004973 1377.7338298 -1381.1877678 -3.4539380
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3.20 0.0003176 1340.4982545 -1343.8584228 -3.3601684
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3.33 0.0001823 1303.2624802 -1306.5286706 -3.2661903
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3.47 0.0001276 1266.0265872 -1269.2000038 -3.1734166
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3.60 0.0000562 1228.7906172 -1231.8696289 -3.0790117
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3.73 0.0000579 1191.5546066 -1194.5415137 -2.9869071
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3.87 0.0000115 1154.3185646 -1157.2106482 -2.8920836
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4.00 0.0000334 1117.0825097 -1119.8829479 -2.8004383
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4.13 -0.0000077 1079.8464396 -1082.5517318 -2.7052922
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4.27 0.0000238 1042.6103681 -1045.2243042 -2.6139362
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4.40 -0.0000138 1005.3742878 -1007.8928808 -2.5185930
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4.53 0.0000203 968.1382099 -970.5655836 -2.4273737
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4.67 -0.0000159 930.9021255 -933.2340934 -2.3319679
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4.80 0.0000177 893.6660449 -895.9067897 -2.2407448
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4.93 -0.0000153 856.4299592 -858.5753654 -2.1454062
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5.07 0.0000155 819.1938774 -821.2479290 -2.0540516
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5.20 -0.0000135 781.9577911 -783.9166900 -1.9588989
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5.33 0.0000127 744.7217085 -746.5890087 -1.8673003
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5.47 -0.0000109 707.4856223 -709.2580426 -1.7724204
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5.60 0.0000097 670.2495389 -671.9300153 -1.6804764
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5.73 -0.0000077 633.0134529 -634.5994163 -1.5859634
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5.87 0.0000062 595.7773689 -597.2709899 -1.4936209
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6.00 -0.0000042 558.5412832 -559.9408145 -1.3995313
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6.13 0.0000026 521.3051986 -522.6119466 -1.3067479
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6.27 -0.0000006 484.0691133 -485.2822238 -1.2131106
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6.40 -0.0000009 446.8330280 -447.9528988 -1.1198708
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6.53 0.0000029 409.5969430 -410.6236310 -1.0266880
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6.67 -0.0000043 372.3608572 -373.2938596 -0.9330025
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6.80 0.0000061 335.1247725 -335.9650233 -0.8402508
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6.93 -0.0000074 297.8886861 -298.6348414 -0.7461553
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7.07 0.0000089 260.6526017 -261.3063889 -0.6537872
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7.20 -0.0000099 223.4165148 -223.9758551 -0.5593403
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7.33 0.0000111 186.1804306 -186.6477178 -0.4672872
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7.47 -0.0000118 148.9443434 -149.3169098 -0.3725664
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7.60 0.0000127 111.7082593 -111.9890021 -0.2807428
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7.73 -0.0000130 74.4721718 -74.6580122 -0.1858404
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7.87 0.0000135 37.2360877 -37.3302362 -0.0941485
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8.00 -0.0000134 0.0000000 0.0008334 0.0008334
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