########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Fe # element 8 # norb: number of orbitals # reference configuration 100 2.00 -135.0 200 2.00 -19.4 210 6.00 -19.4 300 2.00 - 310 6.00 - 400 1.50 - 410 0.00 - 320 6.50 - [Pseudo] 3 1.83 2.10 1.96 opt [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.470 10 [XC] lda [Configs] 4 # number of valence configurations # 400 2.00 - # nlm occ eigen(- means auto-generate) 410 0.00 - 320 6.00 - # 400 1.50 - 410 0.00 - 320 6.50 - # 400 1.00 - 410 0.00 - 320 7.00 - # 400 0.50 - 410 0.00 - 320 7.50 - [KBdesign] 0 1 # number of aug. functions au 0.01 1.55 -1.15 # unit[gp or au] left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -508.2658781719 200 2.000 -58.9196512707 210 6.000 -50.8960382525 300 2.000 -6.5352504036 310 6.000 -4.1939970024 400 1.500 -0.3560202937 0.8830782881 410 0.000 -0.0880945301 0.9396084092 320 6.500 -0.4353477799 0.1331623372 E_tot = -2522.2256174641 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0168236827 0.0252355240 0.3433494929 no 410 0.0097212220 0.0000000000 0.0000000000 yes 320 0.0395592133 0.2571348864 3.4985258374 yes Tot. error = 0.2823704104 3.8418753303 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.3560202930 0.8830783050 no 210 0.000 -0.0880945310 0.9396084094 no 320 6.500 -0.4353477761 0.1331623498 no E_tot = -38.7124133392 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -508.4529300438 200 2.000 -59.1304864883 210 6.000 -51.1044296745 300 2.000 -6.7206553076 310 6.000 -4.3744565122 400 2.000 -0.3965065480 0.8700780626 410 0.000 -0.1074863901 0.9260748902 320 6.000 -0.5896524124 0.1100468612 E_tot = -2522.1583960095 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3970783073 0.8681728744 no 210 0.000 -0.1070623754 0.9252779653 no 320 6.000 -0.5923927088 0.1116273396 no E_tot = -38.6444857981 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.5717592809 1.9051881888 AE-NL- 210 0.000 -0.4240146513 0.7969249223 AE-NL- 320 6.000 2.7402963167 -1.5804784497 AE-NL- total error = 3.7360702489 4.2825915609 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -508.2658781719 200 2.000 -58.9196512707 210 6.000 -50.8960382525 300 2.000 -6.5352504036 310 6.000 -4.1939970024 400 1.500 -0.3560202937 0.8830782881 410 0.000 -0.0880945301 0.9396084092 320 6.500 -0.4353477799 0.1331623372 E_tot = -2522.2256174641 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.3560202930 0.8830783050 no 210 0.000 -0.0880945310 0.9396084094 no 320 6.500 -0.4353477761 0.1331623498 no E_tot = -38.7124133392 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 -0.0000006932 -0.0000169050 AE-NL- 210 0.000 0.0000009390 -0.0000002584 AE-NL- 320 6.500 -0.0000037768 -0.0000125754 AE-NL- total error = 0.0000054090 0.0000297387 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -508.1119724751 200 2.000 -58.7465046115 210 6.000 -50.7249392693 300 2.000 -6.3787533223 310 6.000 -4.0414901239 400 1.000 -0.3198731927 0.8940033168 410 0.000 -0.0709396698 0.9506300874 320 7.000 -0.3072893992 0.1594368725 E_tot = -2522.2413847565 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3197513818 0.8952756751 no 210 0.000 -0.0714285447 0.9510094653 no 320 7.000 -0.3027953980 0.1586617044 no E_tot = -38.7271046345 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -0.1218109534 -1.2723582211 AE-NL- 210 0.000 0.4888749484 -0.3793779360 AE-NL- 320 7.000 -4.4940011834 0.7751681018 AE-NL- total error = 5.1046870852 2.4269042589 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -507.9926166449 200 2.000 -58.6118994007 210 6.000 -50.5920060192 300 2.000 -6.2541394103 310 6.000 -3.9199520673 400 0.500 -0.2903046500 0.9026600547 410 0.000 -0.0576037657 0.9592653136 320 7.500 -0.2074853648 0.1882079791 E_tot = -2522.2166588444 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.2911497211 0.9045703338 no 210 0.000 -0.0590977571 0.9596247673 no 320 7.500 -0.2003119346 0.1874251725 no E_tot = -38.6992063356 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.500 0.8450711972 -1.9102790388 AE-NL- 210 0.000 1.4939914051 -0.3594536705 AE-NL- 320 7.500 -7.1734301933 0.7828066475 AE-NL- total error = 9.5124927957 3.0525393567 ===================================================================== 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 0.706087 9.606801 AE-NL- 0 2 0.000000 0.000000 AE-NL- 0 3 1.075997 14.639693 AE-NL- 0 4 4.248384 57.802236 AE-NL- 1 2 -0.706087 -9.606801 AE-NL- 1 3 0.369911 5.032892 AE-NL- 1 4 3.542297 48.195435 AE-NL- 2 3 1.075997 14.639693 AE-NL- 2 4 4.248384 57.802236 AE-NL- 3 4 3.172387 43.162543