########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ca # chemical symbol (max. 2 characters) 7 # norb: number of orbitals 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 6.00 -13.0 # reference configuration 320 0.00 -1.4 400 0.00 -0.4 # reference configuration [Pseudo] 4 1.38 1.71 1.78 1.70 opt [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [Configs] 3 # number of valence configurations # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 1.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration [XC] gga [KBdesign] d # local orbital 0 # number of aug. operators au 0.01 1.375 0.92 # unit(gp or au) left right height(Ry) au 1.385 1.695 0.92 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -289.8385887013 200 2.000 -31.3156750698 210 6.000 -25.7148074256 300 2.000 -4.5402488677 0.2693519516 310 6.000 -3.1646732306 0.1777813139 320 0.000 -1.1794302844 0.4074810741 400 0.000 -1.0637395370 0.9356476395 E_tot = -1353.3710148980 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.2040769840 0.4081539680 5.5532612582 no 310 0.0065965028 0.0395790170 0.5385041891 no 320 0.1502647986 0.0000000000 0.0000000000 no Tot. error = 0.4477329850 6.0917654473 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5402488669 0.2693519546 no 210 6.000 -3.1646732299 0.1777813401 no 320 0.000 -1.1794302839 0.4074811061 no 200 0.000 -1.0642125261 0.9240956607 no E_tot = -72.0312537161 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -289.8385887013 200 2.000 -31.3156750698 210 6.000 -25.7148074256 300 2.000 -4.5402488677 0.2693519516 310 6.000 -3.1646732306 0.1777813139 320 0.000 -1.1794302844 0.4074810741 400 0.000 -1.0637395370 0.9356476395 E_tot = -1353.3710148980 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5402488669 0.2693519546 no 210 6.000 -3.1646732299 0.1777813401 no 320 0.000 -1.1794302839 0.4074811061 no 200 0.000 -1.0642125261 0.9240956607 no E_tot = -72.0312537161 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000008236 -0.0000030484 AE-NL- 210 6.000 -0.0000007408 -0.0000261624 AE-NL- 320 0.000 -0.0000004557 -0.0000320341 AE-NL- 200 0.000 0.4729890422 11.5519787520 AE-NL- total error = 0.4729910624 11.5520399970 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -289.2150111604 200 2.000 -30.6967792510 210 6.000 -25.0955167074 300 2.000 -3.9367021783 0.2717415751 310 6.000 -2.5656986553 0.1831065873 320 0.000 -0.6217550857 0.4779659239 400 1.000 -0.6564177067 0.9535256418 E_tot = -1354.2363182521 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.9315977220 0.2721281600 no 210 6.000 -2.5611386585 0.1834797049 no 320 0.000 -0.6193262709 0.4782939901 no 200 1.000 -0.6543855119 0.9474048827 no E_tot = -72.8952313748 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -5.1044563505 -0.3865848954 AE-NL- 210 6.000 -4.5599968453 -0.3731176298 AE-NL- 320 0.000 -2.4288148368 -0.3280662786 AE-NL- 200 1.000 -2.0321948198 6.1207590888 AE-NL- total error = 14.1254628525 7.2085278926 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -288.6994447511 200 2.000 -30.1837591472 210 6.000 -24.5822686454 300 2.000 -3.4314064741 0.2727004621 310 6.000 -2.0623494583 0.1855078914 320 0.000 -0.1520955856 0.5577749655 400 2.000 -0.2758428845 0.9656073773 E_tot = -1354.6983520661 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.4268643719 0.2731866917 no 210 6.000 -2.0584793570 0.1859441975 no 320 0.000 -0.1509170796 0.5579966058 no 200 2.000 -0.2744862067 0.9619924311 no E_tot = -73.3554698120 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -4.5421021657 -0.4862296554 AE-NL- 210 6.000 -3.8701012880 -0.4363060818 AE-NL- 320 0.000 -1.1785059978 -0.2216402983 AE-NL- 200 2.000 -1.3566777877 3.6149462676 AE-NL- total error = 10.9473872393 4.7591223032 ===================================================================== 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 -0.000000 -0.000000 AE-NL- 0 2 1.325695 18.037013 AE-NL- 0 3 3.121072 42.464372 AE-NL- 1 2 1.325695 18.037013 AE-NL- 1 3 3.121072 42.464372 AE-NL- 2 3 1.795377 24.427358