mirror of https://gitlab.com/QEF/q-e.git
122 lines
9.1 KiB
Plaintext
122 lines
9.1 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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-6.24 0.0000 -6.7258333 6.8220955 0.0962623
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-6.14 0.0000 -6.7164097 6.8162722 0.0998625
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-6.03 0.0000 -6.6955879 6.7990245 0.1034366
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-5.93 0.0000 -6.6633680 6.7703983 0.1070303
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-5.82 0.0000 -6.6197499 6.7303620 0.1106121
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-5.72 0.0000 -6.5647336 6.6789303 0.1141967
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-5.61 0.0000 -6.4983192 6.6161067 0.1177875
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-5.50 0.0000 -6.4205065 6.5418696 0.1213630
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-5.40 0.0000 -6.3312957 6.4562570 0.1249613
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-5.29 0.0000 -6.2306868 6.3592175 0.1285307
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-5.19 0.0000 -6.1186797 6.2508121 0.1321324
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-5.08 0.0000 -5.9952744 6.1309753 0.1357009
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-4.97 0.0000 -5.8604709 5.9997715 0.1393006
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-4.87 0.0000 -5.7142694 5.8571428 0.1428734
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-4.76 0.0000 -5.5566697 5.7031356 0.1464659
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-4.66 0.0000 -5.3876718 5.5377190 0.1500472
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-4.55 0.0000 -5.2072759 5.3609055 0.1536296
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-4.45 0.0000 -5.0154818 5.1727025 0.1572207
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-4.34 0.0000 -4.8122898 4.9730828 0.1607930
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-4.23 0.0000 -4.5976997 4.7620918 0.1643921
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-4.13 0.0000 -4.3717117 4.5396691 0.1679574
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-4.02 0.0000 -4.1343258 4.3058854 0.1715596
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-3.92 0.0000 -3.8855422 4.0606655 0.1751233
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-3.81 0.0001 -3.6253609 3.8040829 0.1787220
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-3.70 0.0001 -3.3537822 3.5360721 0.1822899
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-3.60 0.0001 -3.0708064 3.2566847 0.1858782
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-3.49 0.0001 -2.7764340 2.9658880 0.1894540
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-3.39 0.0001 -2.4706653 2.6636920 0.1930267
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-3.28 0.0002 -2.1535011 2.3501114 0.1966104
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-3.18 0.0003 -1.8249424 2.0251070 0.2001646
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-3.07 0.0004 -1.4849908 1.6887405 0.2037497
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-2.96 0.0006 -1.1336488 1.3409315 0.2072827
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-2.86 0.0008 -0.7709191 0.9817734 0.2108543
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-2.75 0.0011 -0.3968055 0.6111671 0.2143616
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-2.65 0.0015 -0.0113135 0.2292090 0.2178955
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-2.54 0.0022 0.3855489 -0.1641859 0.2213629
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-2.43 0.0032 0.7937690 -0.5689524 0.2248166
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-2.33 0.0045 1.2133294 -0.9851285 0.2282008
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-2.22 0.0062 1.6442065 -1.4127094 0.2314971
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-2.12 0.0087 2.0863687 -1.8516631 0.2347057
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-2.01 0.0123 2.5397706 -2.3020595 0.2377111
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-1.91 0.0179 3.0043444 -2.7637926 0.2405518
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-1.80 0.0259 3.4799886 -3.2369995 0.2429891
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-1.69 0.0370 3.9665580 -3.7215202 0.2450378
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-1.59 0.0526 4.4638491 -4.2175263 0.2463228
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-1.48 0.0752 4.9715764 -4.7248482 0.2467282
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-1.38 0.1096 5.4893233 -5.2436367 0.2456865
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-1.27 0.1614 6.0164598 -5.7737775 0.2426823
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-1.16 0.2387 6.5520349 -6.3153288 0.2367060
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-1.06 0.3504 7.0946381 -6.8683087 0.2263294
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-0.95 0.5146 7.6422208 -7.4326002 0.2096206
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-0.85 0.7621 8.1917664 -8.0084451 0.1833213
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-0.74 1.1452 8.7387153 -8.5954393 0.1432761
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-0.64 1.7172 9.2760527 -9.1942116 0.0818411
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-0.53 2.5204 9.7933703 -9.8037811 -0.0104108
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-0.42 3.6159 10.2760287 -10.4300590 -0.1540303
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-0.32 4.9345 10.7042940 -11.0697761 -0.3654821
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-0.21 6.1472 11.0548283 -11.6709563 -0.6161280
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-0.11 6.9464 11.3061796 -12.1472710 -0.8410914
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0.00 7.3302 11.4438679 -12.4234800 -0.9796121
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0.11 7.3965 11.4607731 -12.4707686 -1.0099955
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0.21 7.0685 11.3558300 -12.3105615 -0.9547315
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0.32 6.2665 11.1351165 -11.9842092 -0.8490927
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0.42 5.1378 10.8129093 -11.5373060 -0.7243967
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0.53 3.9349 10.4092353 -11.0058937 -0.5966585
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0.64 2.8397 9.9455895 -10.4124342 -0.4668447
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0.74 1.9618 9.4416249 -9.7926259 -0.3510010
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0.85 1.3358 8.9131714 -9.1798836 -0.2667122
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0.95 0.9104 8.3716418 -8.5810661 -0.2094243
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1.06 0.6218 7.8248319 -7.9942868 -0.1694548
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1.16 0.4256 7.2780300 -7.4187800 -0.1407500
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1.27 0.2902 6.7348345 -6.8547110 -0.1198765
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1.38 0.1980 6.1977213 -6.3020507 -0.1043295
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1.48 0.1359 5.6683789 -5.7607424 -0.0923635
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1.59 0.0946 5.1479442 -5.2309013 -0.0829571
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1.69 0.0666 4.6371756 -4.7123759 -0.0752003
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1.80 0.0469 4.1365881 -4.2053352 -0.0687472
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1.91 0.0328 3.6465421 -3.7096098 -0.0630678
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2.01 0.0229 3.1672939 -3.2253559 -0.0580620
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2.12 0.0161 2.6990255 -2.7524417 -0.0534162
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2.22 0.0114 2.2418610 -2.2909668 -0.0491058
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2.33 0.0083 1.7958854 -1.8408683 -0.0449829
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2.43 0.0059 1.3611570 -1.4021710 -0.0410141
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2.54 0.0042 0.9377185 -0.9748865 -0.0371681
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2.65 0.0029 0.5256012 -0.5589710 -0.0333698
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2.75 0.0021 0.1248283 -0.1544943 -0.0296659
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2.86 0.0015 -0.2645844 0.2386318 -0.0259526
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2.96 0.0011 -0.6426265 0.6203094 -0.0223170
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3.07 0.0008 -1.0092904 0.9906375 -0.0186529
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3.18 0.0006 -1.3645710 1.3495241 -0.0150469
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3.28 0.0004 -1.7084638 1.6970470 -0.0114168
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3.39 0.0003 -2.0409659 2.0331482 -0.0078177
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3.49 0.0002 -2.3620749 2.3578624 -0.0042125
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3.60 0.0002 -2.6717896 2.6711797 -0.0006100
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3.70 0.0001 -2.9701090 2.9730856 0.0029766
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3.81 0.0001 -3.2570323 3.2636166 0.0065844
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3.92 0.0001 -3.5325589 3.5427181 0.0101592
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4.02 0.0001 -3.7966885 3.8104577 0.0137692
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4.13 0.0000 -4.0494206 4.0667609 0.0173403
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4.23 0.0000 -4.2907551 4.3117027 0.0209475
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4.34 0.0000 -4.5206920 4.5452137 0.0245217
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4.45 0.0000 -4.7392309 4.7673521 0.0281212
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4.55 0.0000 -4.9463720 4.9780754 0.0317034
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4.66 0.0000 -5.1421150 5.1774074 0.0352924
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4.76 0.0000 -5.3264600 5.3653444 0.0388843
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4.87 0.0000 -5.4994069 5.5418702 0.0424632
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4.97 0.0000 -5.6609558 5.7070190 0.0460632
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5.08 0.0000 -5.8111065 5.8607419 0.0496354
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5.19 0.0000 -5.9498590 6.0030982 0.0532392
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5.29 0.0000 -6.0772135 6.1340232 0.0568097
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5.40 0.0000 -6.1931697 6.2535818 0.0604121
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5.50 0.0000 -6.2977279 6.3617144 0.0639865
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5.61 0.0000 -6.3908878 6.4584702 0.0675823
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5.72 0.0000 -6.4726496 6.5438141 0.0711645
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5.82 0.0000 -6.5430132 6.6177643 0.0747511
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5.93 0.0000 -6.6019787 6.6803210 0.0783423
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6.03 0.0000 -6.6495459 6.7314658 0.0819199
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6.14 0.0000 -6.6857150 6.7712336 0.0855185
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6.24 0.0000 -6.7104859 6.7995760 0.0890900
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6.35 0.0000 -6.7238587 6.8165508 0.0926921
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