########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Mn 7 # norb: number of orbitals 100 2.00 - # nlm occ eigen(- means auto-generate) 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 320 3.00 - 400 0.00 - [Pseudo] 4 1.73 1.78 1.95 1.85 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [Configs] 7 # 300 2.00 - 310 6.00 - 320 4.00 - 400 0.00 - # 300 2.00 - 310 6.00 - 320 3.00 - 400 1.00 - # 300 2.00 - 310 6.00 - 320 3.95 - 400 1.50 - # 300 2.00 - 310 6.00 - 320 0.00 - 400 0.00 - # 300 2.00 - 310 6.00 - 320 2.00 - 400 0.00 - # 300 2.00 - 310 6.00 - 320 1.95 - 400 1.50 - # 300 2.00 - 310 6.00 - 320 5.00 - 400 2.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.39 2.95 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -472.8219647609 200 2.000 -58.2874264544 210 6.000 -50.5878740878 300 2.000 -10.3453229388 0.0110643421 310 6.000 -8.1091349905 0.0171982093 320 3.000 -4.4859548034 0.0380025471 400 0.000 -3.0825161502 0.6781354326 E_tot = -2293.2043935488 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.0095168101 0.0190336201 0.2589676289 no 310 0.0425346114 0.2552076686 3.4723044976 no 320 0.2573926281 0.7721778842 10.5060978564 no Tot. error = 1.0464191729 14.2373699829 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -10.3453229398 0.0110643426 no 210 6.000 -8.1091349912 0.0171982097 no 320 3.000 -4.4859548038 0.0380025448 no 200 0.000 -3.0965303654 0.6654134286 no E_tot = -192.6236943701 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -471.1843951654 200 2.000 -56.5861723472 210 6.000 -48.8912390829 300 2.000 -8.8258548805 0.0133895555 310 6.000 -6.6110227805 0.0219304942 320 4.000 -3.0459931818 0.0637234645 400 0.000 -2.1976912753 0.7518492262 E_tot = -2296.9555944168 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.8374648003 0.0131422609 no 210 6.000 -6.6347080605 0.0212341008 no 320 4.000 -3.1059770061 0.0575973816 no 200 0.000 -2.1952339018 0.7448976631 no E_tot = -196.4113361046 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 11.6099197718 0.2472945443 AE-NL- 210 6.000 23.6852800090 0.6963934010 AE-NL- 320 4.000 59.9838242933 6.1260829322 AE-NL- 200 0.000 -2.4573734980 6.9515630784 AE-NL- total error = 97.7363975721 14.0213339559 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -471.8509514031 200 2.000 -57.3404276403 210 6.000 -49.6385243875 300 2.000 -9.4232226129 0.0115651676 310 6.000 -7.1906088578 0.0182928909 320 3.000 -3.5824200033 0.0445296130 400 1.000 -2.3929421132 0.7213294345 E_tot = -2295.9423367960 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -9.3934694087 0.0116724557 no 210 6.000 -7.1693987274 0.0183909982 no 320 3.000 -3.5729964421 0.0444489354 no 200 1.000 -2.3935861114 0.7135696479 no E_tot = -195.3681511730 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -29.7532041581 -0.1072881076 AE-NL- 210 6.000 -21.2101303955 -0.0981072381 AE-NL- 320 3.000 -9.4235611701 0.0806776090 AE-NL- 200 1.000 0.6439982208 7.7597866814 AE-NL- total error = 61.0308939445 8.0458596360 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -470.0078597339 200 2.000 -55.4419922963 210 6.000 -47.7441516359 300 2.000 -7.6843348530 0.0137930968 310 6.000 -5.4713890034 0.0230254919 320 3.950 -1.9253434528 0.0772583959 400 1.500 -1.3106577511 0.8059933097 E_tot = -2299.4541242010 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -7.6651996152 0.0137039322 no 210 6.000 -5.4714334545 0.0225114099 no 320 3.950 -1.9673172717 0.0703195753 no 200 1.500 -1.3031463872 0.8044889557 no E_tot = -198.8987638001 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -19.1352378118 0.0891645428 AE-NL- 210 6.000 0.0444511080 0.5140819676 AE-NL- 320 3.950 41.9738188635 6.9388205824 AE-NL- 200 1.500 -7.5113638891 1.5043540422 AE-NL- total error = 68.6648716725 9.0464211350 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -479.0058707197 200 2.000 -64.6997966721 210 6.000 -56.9935989065 300 2.000 -15.7217517002 0.0052463017 310 6.000 -13.4238985722 0.0069342314 320 0.000 -9.7395011213 0.0075262549 400 0.000 -6.2360878100 0.4527536405 E_tot = -2272.1893905768 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -15.3369749504 0.0061364072 no 210 6.000 -12.9669525476 0.0087255275 no 320 0.000 -9.0357522280 0.0127516345 no 200 0.000 -6.2484634300 0.4368285168 no E_tot = -172.4557935293 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -384.7767498315 -0.8901054995 AE-NL- 210 6.000 -456.9460246591 -1.7912961227 AE-NL- 320 0.000 -703.7488933094 -5.2253796403 AE-NL- 200 0.000 12.3756200553 15.9251236930 AE-NL- total error = 1557.8472878553 23.8319049555 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -474.6803370276 200 2.000 -60.2186050578 210 6.000 -52.5150781950 300 2.000 -12.0141940350 0.0088459907 310 6.000 -9.7558405640 0.0130274921 320 2.000 -6.0917225554 0.0223855558 400 0.000 -4.0550132200 0.6017539790 E_tot = -2287.9286024363 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -11.9458552119 0.0091722444 no 210 6.000 -9.6703807257 0.0137758964 no 320 2.000 -5.9490321626 0.0258338503 no 200 0.000 -4.0798430382 0.5857785560 no E_tot = -187.4119558567 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -68.3388231234 -0.3262536569 AE-NL- 210 6.000 -85.4598382935 -0.7484042590 AE-NL- 320 2.000 -142.6903928042 -3.4482945266 AE-NL- 200 0.000 24.8298182426 15.9754229801 AE-NL- total error = 321.3188724636 20.4983754225 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -473.1787331376 200 2.000 -58.7618272014 210 6.000 -51.0537438827 300 2.000 -10.6065805619 0.0094994166 310 6.000 -8.3531768118 0.0143518147 320 1.950 -4.7053216550 0.0278681845 400 1.500 -2.9928097995 0.6628271817 E_tot = -2292.9449300338 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -10.4867206670 0.0100205088 no 210 6.000 -8.2331902126 0.0153282430 no 320 1.950 -4.5535167652 0.0321748522 no 200 1.500 -2.9897844082 0.6540781327 no E_tot = -192.4479926589 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -119.8598949363 -0.5210922014 AE-NL- 210 6.000 -119.9865992385 -0.9764283172 AE-NL- 320 1.950 -151.8048897936 -4.3066677255 AE-NL- 200 1.500 -3.0253912517 8.7490489775 AE-NL- total error = 394.6767752200 14.5532372217 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -468.4729826141 200 2.000 -53.8574734281 210 6.000 -46.1641046424 300 2.000 -6.1874910613 0.0156419911 310 6.000 -3.9900172600 0.0272948855 320 5.000 -0.5152311460 0.1354412117 400 2.000 -0.3696070622 0.8863303919 E_tot = -2301.1041354690 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.1436245781 0.0155123616 no 210 6.000 -3.9708886488 0.0265140996 no 320 5.000 -0.5530346134 0.1178454980 no 200 2.000 -0.3597787728 0.8904855716 no E_tot = -200.5898676966 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -43.8664832424 0.1296295363 AE-NL- 210 6.000 -19.1286112022 0.7807859716 AE-NL- 320 5.000 37.8034674478 17.5957136883 AE-NL- 200 2.000 -9.8282894222 -4.1551797191 AE-NL- total error = 110.6268513146 22.6613089152 ===================================================================== Comparison of total energy differences. DD_ij = (E_i - E_j)_all-electron - (E_i - E_j)_pseudo AE-NL- i j DD[mRy] DD[meV] AE-NL- ------------------------------------------ AE-NL- 0 1 -36.440866 -495.803497 AE-NL- 0 2 -6.513556 -88.621484 AE-NL- 0 3 -25.338778 -344.751809 AE-NL- 0 4 -847.102131 -11525.417467 AE-NL- 0 5 -64.052599 -871.480446 AE-NL- 0 6 -83.761804 -1139.637975 AE-NL- 0 7 -66.431406 -903.845784 AE-NL- 1 2 29.927311 407.182012 AE-NL- 1 3 11.102089 151.051688 AE-NL- 1 4 -810.661265 -11029.613970 AE-NL- 1 5 -27.611733 -375.676950 AE-NL- 1 6 -47.320937 -643.834478 AE-NL- 1 7 -29.990540 -408.042288 AE-NL- 2 3 -18.825222 -256.130324 AE-NL- 2 4 -840.588576 -11436.795982 AE-NL- 2 5 -57.539043 -782.858962 AE-NL- 2 6 -77.248248 -1051.016490 AE-NL- 2 7 -59.917851 -815.224300 AE-NL- 3 4 -821.763353 -11180.665658 AE-NL- 3 5 -38.713821 -526.728638 AE-NL- 3 6 -58.423026 -794.886166 AE-NL- 3 7 -41.092629 -559.093976 AE-NL- 4 5 783.049532 10653.937020 AE-NL- 4 6 763.340327 10385.779492 AE-NL- 4 7 780.670725 10621.571682 AE-NL- 5 6 -19.709205 -268.157528 AE-NL- 5 7 -2.378807 -32.365338 AE-NL- 6 7 17.330398 235.792190