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 0.0000106 397.2415608 -397.2403268 0.0012341
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-5.67 0.0000350 397.2415585 -397.2428745 -0.0013160
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-5.50 0.0000838 397.2415506 -397.2407815 0.0007691
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-5.33 0.0001539 397.2415295 -397.2422368 -0.0007074
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-5.17 0.0002525 397.2414845 -397.2415483 -0.0000639
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-5.00 0.0004065 397.2414000 -397.2413831 0.0000170
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-4.83 0.0006425 397.2412523 -397.2423854 -0.0011332
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-4.67 0.0009716 397.2410048 -397.2405855 0.0004194
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-4.50 0.0014202 397.2406070 -397.2430316 -0.0024246
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-4.33 0.0020741 397.2399890 -397.2401023 -0.0001133
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-4.17 0.0030568 397.2390488 -397.2432636 -0.0042147
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-4.00 0.0044730 397.2376347 -397.2401089 -0.0024743
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-3.83 0.0064516 397.2355280 -397.2429699 -0.0074419
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-3.67 0.0092874 397.2324217 -397.2406455 -0.0082239
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-3.50 0.0134686 397.2278748 -397.2421873 -0.0143124
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-3.33 0.0195463 397.2212397 -397.2415996 -0.0203599
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-3.17 0.0281579 397.2115769 -397.2410964 -0.0295195
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-3.00 0.0404180 397.1975527 -397.2427299 -0.0451772
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-2.83 0.0583408 397.1772624 -397.2399795 -0.0627171
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-2.67 0.0848093 397.1479223 -397.2437254 -0.0958031
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-2.50 0.1234754 397.1054297 -397.2391512 -0.1337216
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-2.33 0.1795748 397.0437931 -397.2442829 -0.2004898
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-2.17 0.2615704 396.9543075 -397.2388819 -0.2845743
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-2.00 0.3819745 396.8242460 -397.2441799 -0.4199339
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-1.83 0.5563915 396.6349556 -397.2393385 -0.6043829
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-1.67 0.8027564 396.3594780 -397.2433209 -0.8838428
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-1.50 1.1427504 395.9597797 -397.2405830 -1.2808032
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-1.33 1.6009311 395.3834326 -397.2418471 -1.8584145
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-1.17 2.1914655 394.5600171 -397.2429164 -2.6828993
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-1.00 2.8910108 393.3993130 -397.2428253 -3.8435123
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-0.83 3.6204466 391.7951360 -397.2379502 -5.4428142
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-0.67 4.2691461 389.6371533 -397.1698033 -7.5326500
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-0.50 4.7562285 386.8270083 -397.8075738 -10.9805655
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-0.33 5.0682704 383.2902043 -398.7357279 -15.4455236
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-0.17 5.2357608 378.9784958 -397.8150306 -18.8365348
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0.00 5.2882667 373.8658259 -393.8802999 -20.0144740
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0.17 5.2357650 367.9440222 -386.7805392 -18.8365170
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0.33 5.0682786 361.2212565 -376.6667452 -15.4454887
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0.50 4.7562403 353.7235851 -364.7040997 -10.9805147
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0.67 4.2691602 345.4992528 -353.0318379 -7.5325851
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0.83 3.6204611 336.6227561 -342.0654934 -5.4427373
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1.00 2.8910244 327.1924514 -331.0358772 -3.8434257
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1.17 2.1914770 317.3186719 -320.0014769 -2.6828050
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1.33 1.6009402 307.1076019 -308.9659163 -1.8583143
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1.50 1.1427571 296.6494623 -297.9301608 -1.2806985
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1.67 0.8027610 286.0146727 -286.8984073 -0.8837346
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1.83 0.5563948 275.2556617 -275.8599336 -0.6042718
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2.00 0.3819768 264.4104630 -264.8302836 -0.4198206
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2.17 0.2615721 253.5060352 -253.7904943 -0.2844591
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2.33 0.1795761 242.5610311 -242.7614040 -0.2003729
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2.50 0.1234764 231.5881778 -231.7217809 -0.1336031
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2.67 0.0848102 220.5961804 -220.6918637 -0.0956833
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2.83 0.0583416 209.5910304 -209.6536265 -0.0625962
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3.00 0.0404188 198.5768304 -198.6218855 -0.0450552
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3.17 0.0281587 187.5563641 -187.5857606 -0.0293965
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3.33 0.0195471 176.5315364 -176.5517725 -0.0202361
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3.50 0.0134693 165.5036810 -165.5178688 -0.0141878
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3.67 0.0092880 154.4737370 -154.4818357 -0.0080987
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3.83 0.0064522 143.4423525 -143.4496687 -0.0073163
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4.00 0.0044735 132.4099683 -132.4123164 -0.0023482
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4.17 0.0030572 121.3768914 -121.3809797 -0.0040883
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4.33 0.0020745 110.3433405 -110.3433271 0.0000134
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4.50 0.0014205 99.3094674 -99.3117651 -0.0022977
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4.67 0.0009719 88.2753740 -88.2748275 0.0005465
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4.83 0.0006428 77.2411302 -77.2421362 -0.0010060
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5.00 0.0004067 66.2067867 -66.2066424 0.0001443
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5.17 0.0002526 55.1723799 -55.1723163 0.0000635
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5.33 0.0001540 44.1379336 -44.1385135 -0.0005799
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5.50 0.0000839 33.1034633 -33.1025668 0.0008966
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5.67 0.0000350 22.0689800 -22.0701685 -0.0011885
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5.83 0.0000106 11.0344909 -11.0331294 0.0013615
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6.00 0.0000048 -0.0000000 -0.0014223 -0.0014223
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