########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Rh 11 100 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 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 500 1.00 -0.1 # reference configuration 510 0.00 -0.1 420 8.00 -1.4 # reference configuration [Pseudo] 3 2.10 2.18 2.06 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 7 # number of valence configurations # 500 0.50 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 8.00 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 8.00 -0.4 # test configuration # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 8.00 -0.4 # test configuration # 500 2.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 6.10 -0.4 # test configuration # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.50 -0.4 # test configuration [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.88 -2.85 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3152784652 0.8503060154 510 0.000 -0.0626790590 0.9619939722 420 8.000 -0.4375747302 0.2217054130 E_tot = -9562.4887206997 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0150185045 0.0150185045 0.2043387683 yes 510 0.0051583998 0.0000000000 0.0000000000 yes 420 0.0099498747 0.0795989977 1.0830080428 yes Tot. error = 0.0946175022 1.2873468111 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3152784648 0.8503134521 no 210 0.000 -0.0626790588 0.9620116052 no 320 8.000 -0.4375747284 0.2218933087 no E_tot = -43.4815111321 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.500 -0.5445216894 0.8289823926 510 0.000 -0.2477697531 0.9386263308 420 8.000 -0.7065313403 0.2077695479 E_tot = -9562.2745580297 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.5438712405 0.8291068889 no 210 0.000 -0.2474254070 0.9374519749 no 320 8.000 -0.7049963733 0.2131868279 no E_tot = -43.2675142381 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.500 -0.6504489258 -0.1244962512 AE-NL- 210 0.000 -0.3443460976 1.1743558476 AE-NL- 320 8.000 -1.5349669949 -5.4172800120 AE-NL- total error = 2.5297620183 6.7161321108 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3152784652 0.8495780667 510 0.000 -0.0626790590 0.9619473976 420 8.000 -0.4375747302 0.2166356860 E_tot = -9562.4887206997 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3152784648 0.8503134521 no 210 0.000 -0.0626790588 0.9620116052 no 320 8.000 -0.4375747284 0.2218933087 no E_tot = -43.4815111321 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -0.0000004137 -0.7353853875 AE-NL- 210 0.000 -0.0000001423 -0.0642075843 AE-NL- 320 8.000 -0.0000018023 -5.2576227273 AE-NL- total error = 0.0000023582 6.0572156990 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.7909990271 0.8080042261 510 0.000 -0.4550286044 0.9158413442 420 8.000 -0.9988826564 0.1980151701 E_tot = -9561.9412764234 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.7887574368 0.8072237021 no 210 0.000 -0.4537149659 0.9123950453 no 320 8.000 -0.9949388061 0.2034231043 no E_tot = -42.9349430061 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -2.2415902952 0.7805239985 AE-NL- 210 0.000 -1.3136384543 3.4462989017 AE-NL- 320 8.000 -3.9438503155 -5.4079341826 AE-NL- total error = 7.4990790650 9.6347570828 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -0.3901735683 0.8225120416 510 0.000 -0.0971406667 0.9434837227 420 7.000 -0.6393084009 0.1813942231 E_tot = -9562.3047605226 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3886114510 0.8216097686 no 210 0.000 -0.0972095841 0.9401472058 no 320 7.000 -0.6432140727 0.1847278287 no E_tot = -43.2949868565 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.5621172286 0.9022730610 AE-NL- 210 0.000 0.0689173701 3.3365168559 AE-NL- 320 7.000 3.9056717690 -3.3336055827 AE-NL- total error = 5.5367063676 7.5723954996 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.8898884495 0.7824932079 510 0.000 -0.5229963111 0.8973762635 420 7.000 -1.2277286786 0.1673360633 E_tot = -9561.6699693448 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.8866062624 0.7789154949 no 210 0.000 -0.5231472777 0.8858566831 no 320 7.000 -1.2284883280 0.1708698419 no E_tot = -42.6625506837 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -3.2821871116 3.5777129527 AE-NL- 210 0.000 0.1509665281 11.5195803819 AE-NL- 320 7.000 0.7596493649 -3.5337785595 AE-NL- total error = 4.1928030045 18.6310718941 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -1.4934511986 0.7216184419 510 0.000 -1.0426415231 0.8367833226 420 6.100 -2.0611865551 0.1315185996 E_tot = -9560.1973984535 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.4873537621 0.7086588359 no 210 0.000 -1.0506489370 0.7951154066 no 320 6.100 -2.0637223679 0.1336553654 no E_tot = -41.1885650571 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -6.0974365162 12.9596060724 AE-NL- 210 0.000 8.0074139782 41.6679159172 AE-NL- 320 6.100 2.5358127270 -2.1367658531 AE-NL- total error = 16.6406632214 56.7642878427 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -1.1061812778 0.7748199901 510 0.000 -0.7207881216 0.8845380043 420 7.500 -1.4290228294 0.1730944614 E_tot = -9561.3357839176 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -1.1009741920 0.7712141583 no 210 0.000 -0.7188819154 0.8729358355 no 320 7.500 -1.4245387422 0.1773052816 no E_tot = -42.3316300524 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -5.2070858133 3.6058318476 AE-NL- 210 0.000 -1.9062061989 11.6021688296 AE-NL- 320 7.500 -4.4840872237 -4.2108201358 AE-NL- total error = 11.5973792359 19.4188208130 ===================================================================== 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 -0.165776 -2.255497 AE-NL- 0 2 -0.000000 -0.000000 AE-NL- 0 3 -0.876150 -11.920638 AE-NL- 0 4 2.564099 34.886355 AE-NL- 0 5 0.209093 2.844863 AE-NL- 0 6 1.623829 22.093327 AE-NL- 0 7 -3.055702 -41.574971 AE-NL- 1 2 0.165776 2.255497 AE-NL- 1 3 -0.710374 -9.665141 AE-NL- 1 4 2.729874 37.141853 AE-NL- 1 5 0.374869 5.100360 AE-NL- 1 6 1.789605 24.348825 AE-NL- 1 7 -2.889927 -39.319473 AE-NL- 2 3 -0.876150 -11.920638 AE-NL- 2 4 2.564099 34.886355 AE-NL- 2 5 0.209093 2.844863 AE-NL- 2 6 1.623829 22.093328 AE-NL- 2 7 -3.055702 -41.574970 AE-NL- 3 4 %{׽"n?I`@4nu$O,`?L- 3 5 1.085244 14.765501 AE-NL- 3 6 2.499979 34.013965 AE-NL- 3 7 -2.179552 -29.654333 AE-NL- 4 5 -2.355005 -32.041492 AE-NL- 4 6 -0.940270 -12.793028 AE-NL- 4 7 -5.619801 -76.461326 AE-NL- 5 6 1.414735 19.248464 AE-NL- 5 7 -3.264796 -44.419834 AE-NL- 6 7 -4.679531 -63.668298