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 0.0000047 397.2423315 -397.2431476 -0.0008161
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-5.83 0.0000105 397.2423311 -397.2403633 0.0019678
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-5.67 0.0000349 397.2423288 -397.2429111 -0.0005823
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-5.50 0.0000837 397.2423209 -397.2408180 0.0015028
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-5.33 0.0001538 397.2422998 -397.2422734 0.0000264
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-5.17 0.0002524 397.2422549 -397.2415849 0.0006700
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-5.00 0.0004064 397.2421705 -397.2414196 0.0007509
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-4.83 0.0006424 397.2420228 -397.2424220 -0.0003992
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-4.67 0.0009714 397.2417755 -397.2406220 0.0011535
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-4.50 0.0014200 397.2413778 -397.2430682 -0.0016904
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-4.33 0.0020741 397.2407599 -397.2401389 0.0006210
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-4.17 0.0030571 397.2398199 -397.2433001 -0.0034802
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-4.00 0.0044742 397.2384059 -397.2401455 -0.0017396
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-3.83 0.0064543 397.2362990 -397.2430065 -0.0067074
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-3.67 0.0092927 397.2331922 -397.2406821 -0.0074898
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-3.50 0.0134781 397.2286441 -397.2422238 -0.0135797
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-3.33 0.0195625 397.2220061 -397.2416361 -0.0196301
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-3.17 0.0281836 397.2123379 -397.2411329 -0.0287951
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-3.00 0.0404575 397.1983043 -397.2427665 -0.0444621
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-2.83 0.0584004 397.1779986 -397.2400161 -0.0620175
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-2.67 0.0848973 397.1486337 -397.2437619 -0.0951282
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-2.50 0.1236019 397.1061027 -397.2391878 -0.1330851
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-2.33 0.1797520 397.0444083 -397.2443195 -0.1999112
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-2.17 0.2618129 396.9548375 -397.2389184 -0.2840809
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-2.00 0.3822968 396.8246533 -397.2442164 -0.4195631
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-1.83 0.5568009 396.6351909 -397.2393750 -0.6041842
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-1.67 0.8032436 396.3594786 -397.2433574 -0.8838788
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-1.50 1.1432854 395.9594713 -397.2406195 -1.2811482
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-1.33 1.6014623 395.3827337 -397.2418837 -1.8591499
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-1.17 2.1919195 394.5588474 -397.2429530 -2.6841055
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-1.00 2.8912950 393.3976040 -397.2428618 -3.8452578
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-0.83 3.6204685 391.7928454 -397.2379868 -5.4451414
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-0.67 4.2688479 389.6342784 -397.1698399 -7.5355615
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-0.50 4.7556079 386.8235947 -397.8076104 -10.9840157
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-0.33 5.0673747 383.2863465 -398.7357646 -15.4494182
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-0.17 5.2346735 378.9743299 -397.8150672 -18.8407373
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0.00 5.2871015 373.8615170 -393.8803361 -20.0188191
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0.17 5.2346507 367.9397471 -386.7805748 -18.8408277
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0.33 5.0673316 361.2171844 -376.6667799 -15.4495954
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0.50 4.7555492 353.7198599 -364.7041333 -10.9842733
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0.67 4.2687800 345.4959798 -353.0318704 -7.5358907
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0.83 3.6203986 336.6199932 -342.0655249 -5.4455317
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1.00 2.8912292 327.1902089 -331.0359076 -3.8456987
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1.17 2.1918618 317.3169195 -320.0015064 -2.6845869
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1.33 1.6014142 307.1062818 -308.9659447 -1.8596630
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1.50 1.1432466 296.6485026 -297.9301882 -1.2816856
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1.67 0.8032132 286.0139992 -286.8984337 -0.8844345
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1.83 0.5567777 275.2552055 -275.8599589 -0.6047535
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2.00 0.3822794 264.4101655 -264.8303080 -0.4201425
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2.17 0.2618000 253.5058499 -253.7905176 -0.2846677
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2.33 0.1797425 242.5609229 -242.7614263 -0.2005034
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2.50 0.1235948 231.5881211 -231.7218022 -0.1336812
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2.67 0.0848922 220.5961568 -220.6918840 -0.0957272
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2.83 0.0583966 209.5910273 -209.6536458 -0.0626186
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3.00 0.0404548 198.5768392 -198.6219038 -0.0450646
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3.17 0.0281817 187.5563793 -187.5857779 -0.0293986
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3.33 0.0195611 176.5315544 -176.5517888 -0.0202344
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3.50 0.0134772 165.5036995 -165.5178840 -0.0141846
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3.67 0.0092920 154.4737549 -154.4818499 -0.0080950
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3.83 0.0064538 143.4423691 -143.4496819 -0.0073129
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4.00 0.0044738 132.4099833 -132.4123286 -0.0023453
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4.17 0.0030569 121.3769048 -121.3809909 -0.0040860
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4.33 0.0020739 110.3433524 -110.3433373 0.0000151
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4.50 0.0014199 99.3094778 -99.3117742 -0.0022964
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4.67 0.0009713 88.2753831 -88.2748357 0.0005474
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4.83 0.0006423 77.2411380 -77.2421433 -0.0010053
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5.00 0.0004063 66.2067933 -66.2066485 0.0001447
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5.17 0.0002523 55.1723852 -55.1723214 0.0000638
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5.33 0.0001537 44.1379378 -44.1385176 -0.0005798
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5.50 0.0000837 33.1034665 -33.1025698 0.0008966
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5.67 0.0000349 22.0689820 -22.0701705 -0.0011885
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5.83 0.0000105 11.0344919 -11.0331304 0.0013616
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