mirror of https://gitlab.com/QEF/q-e.git
74 lines
5.5 KiB
Plaintext
74 lines
5.5 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 0.0000 11.7258958 -11.7245356 0.0013602
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-5.67 0.0000 13.7914955 -13.7926866 -0.0011911
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-5.50 0.0001 17.2427722 -17.2418796 0.0008927
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-5.33 0.0002 22.0678397 -22.0684248 -0.0005851
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-5.17 0.0003 27.5869114 -27.5868543 0.0000571
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-5.00 0.0004 33.1029095 -33.1027729 0.0001367
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-4.83 0.0006 38.6204171 -38.6214319 -0.0010148
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-4.67 0.0010 44.1377502 -44.1372136 0.0005366
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-4.50 0.0014 49.6535612 -49.6558697 -0.0023085
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-4.33 0.0021 55.1718365 -55.1718346 0.0000019
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-4.17 0.0031 60.6860006 -60.6901006 -0.0041001
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-4.00 0.0045 66.2043194 -66.2066791 -0.0023597
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-3.83 0.0064 71.7167867 -71.7241134 -0.0073268
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-3.67 0.0093 77.2336179 -77.2417252 -0.0081073
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-3.50 0.0135 82.7437713 -82.7579651 -0.0141937
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-3.33 0.0195 88.2566440 -88.2768823 -0.0202384
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-3.17 0.0282 93.7623801 -93.7917745 -0.0293944
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-3.00 0.0404 99.2669580 -99.3120061 -0.0450481
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-2.83 0.0583 104.7631151 -104.8256992 -0.0625840
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-2.67 0.0848 110.2512626 -110.3469296 -0.0956670
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-2.50 0.1235 115.7263152 -115.8599002 -0.1335849
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-2.33 0.1796 121.1811439 -121.3815017 -0.2003578
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-2.17 0.2617 126.6100516 -126.8945074 -0.2844557
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-2.00 0.3821 131.9957769 -132.4156194 -0.4198425
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-1.83 0.5566 137.3252587 -137.9295970 -0.6043383
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-1.67 0.8030 142.5653717 -143.4492439 -0.8838722
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-1.50 1.1430 147.6842702 -148.9652118 -1.2809415
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-1.33 1.6013 152.6237926 -154.4824973 -1.8587048
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-1.17 2.1918 157.3183181 -160.0017081 -2.6833900
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-1.00 2.8913 161.6741072 -165.5183596 -3.8442524
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-0.83 3.6206 165.5869650 -171.0308089 -5.4438439
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-0.67 4.2691 168.9462604 -176.4802506 -7.5339902
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-0.50 4.7559 171.6523316 -182.6345384 -10.9822068
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-0.33 5.0677 173.6335659 -189.0809854 -15.4474195
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-0.17 5.2350 174.8376579 -193.6762592 -18.8386013
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0.00 5.2875 175.2435675 -195.2601671 -20.0165996
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0.17 5.2350 174.8376791 -193.6762592 -18.8385801
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0.33 5.0677 173.6336068 -189.0809854 -15.4473786
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0.50 4.7559 171.6523894 -182.6345384 -10.9821490
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0.67 4.2691 168.9463314 -176.4802506 -7.5339193
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0.83 3.6206 165.5870450 -171.0308089 -5.4437639
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1.00 2.8913 161.6741924 -165.5183596 -3.8441671
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1.17 2.1918 157.3184052 -160.0017081 -2.6833029
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1.33 1.6013 152.6238790 -154.4824973 -1.8586183
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1.50 1.1430 147.6843542 -148.9652118 -1.2808576
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1.67 0.8030 142.5654522 -143.4492439 -0.8837917
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1.83 0.5566 137.3253351 -137.9295970 -0.6042619
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2.00 0.3821 131.9958491 -132.4156194 -0.4197703
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2.17 0.2617 126.6101195 -126.8945074 -0.2843878
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2.33 0.1796 121.1812077 -121.3815017 -0.2002940
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2.50 0.1235 115.7263751 -115.8599002 -0.1335251
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2.67 0.0848 110.2513187 -110.3469296 -0.0956109
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2.83 0.0583 104.7631677 -104.8256992 -0.0625315
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3.00 0.0404 99.2670072 -99.3120061 -0.0449990
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3.17 0.0282 93.7624261 -93.7917745 -0.0293485
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3.33 0.0195 88.2566869 -88.2768823 -0.0201955
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3.50 0.0135 82.7438112 -82.7579651 -0.0141539
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3.67 0.0093 77.2336549 -77.2417252 -0.0080703
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3.83 0.0064 71.7168209 -71.7241134 -0.0072926
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4.00 0.0045 66.2043508 -66.2066791 -0.0023282
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4.17 0.0031 60.6860293 -60.6901006 -0.0040713
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4.33 0.0021 55.1718626 -55.1718346 0.0000279
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4.50 0.0014 49.6535846 -49.6558697 -0.0022851
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4.67 0.0010 44.1377710 -44.1372136 0.0005574
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4.83 0.0006 38.6204353 -38.6214319 -0.0009966
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5.00 0.0004 33.1029251 -33.1027729 0.0001523
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5.17 0.0003 27.5869244 -27.5868543 0.0000701
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5.33 0.0002 22.0678501 -22.0684248 -0.0005747
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5.50 0.0001 17.2427800 -17.2418796 0.0009005
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5.67 0.0000 13.7915007 -13.7926866 -0.0011859
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5.83 0.0000 11.7258984 -11.7245356 0.0013628
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6.00 0.0000 11.0326942 -11.0341165 -0.0014223
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