########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ir #chemical symbol (max. 2 characters) 15 # norb: number of orbitals # reference configuration 100 2.00 -643.0 # nlm occ eigen(- means auto-generate) 200 2.00 -77.4 210 6.00 -68.4 300 2.00 -10.0 310 6.00 -6.0 320 10.0 -6.4 400 2.00 -6.4 410 6.00 -6.0 500 2.00 -2.4 510 6.00 -2.0 420 10.0 -6.0 430 14.0 -6.4 600 0.50 -1.0 610 0.00 -1.0 520 8.00 -1.0 [Pseudo] 3 2.26 2.28 2.26 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 4 # 600 0.10 -1.0 610 0.00 -1.0 520 7.00 -1.0 # number of valence configurations # 600 0.30 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 7.50 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 8.40 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 8.90 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.01 1.95 -1.70 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.500 -0.6552461389 0.7193441774 610 0.000 -0.2685048437 0.9181922961 520 8.000 -0.6795557310 0.2190954207 E_tot = -35666.7585690480 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0054001967 0.0027000984 0.0367369983 yes 610 0.0067872316 0.0000000000 0.0000000000 yes 520 0.0334518302 0.2676146420 3.6411112957 yes Tot. error = 0.2703147403 3.6778482940 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.6552461392 0.7192309989 no 210 0.000 -0.2685048438 0.9180898784 no 320 8.000 -0.6795557319 0.2191139892 no E_tot = -40.0402949092 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -1.5154267036 0.6250315696 610 0.000 -0.9861506147 0.8262669512 520 7.000 -1.7252870680 0.1582632544 E_tot = -35665.1432152893 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.5102046227 0.6294913925 no 210 0.000 -0.9865717440 0.8208002660 no 320 7.000 -1.7267880908 0.1604291611 no E_tot = -38.4252859276 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -5.2220809312 -4.4598228682 AE-NL- 210 0.000 0.4211292687 5.4666851934 AE-NL- 320 7.000 1.5010228598 -2.1659067080 AE-NL- total error = 7.1442330596 12.0924147697 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.300 -1.0671952561 0.6689864564 610 0.000 -0.6060743177 0.8699404859 520 7.500 -1.1778519077 0.1849886293 E_tot = -35666.1248631204 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.300 -1.0653141636 0.6742248371 no 210 0.000 -0.6061768435 0.8713107252 no 320 7.500 -1.1783501203 0.1881400624 no E_tot = -39.4066728145 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.300 -1.8810925314 -5.2383806935 AE-NL- 210 0.000 0.1025258663 -1.3702392868 AE-NL- 320 7.500 0.4982125949 -3.1514331185 AE-NL- total error = 2.4818309926 9.7600530988 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -0.6298397190 0.7229313760 610 0.000 -0.2550678898 0.9195586067 520 8.400 -0.6280019901 0.2265907482 E_tot = -35666.7630009698 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -0.6310111503 0.7280119529 no 210 0.000 -0.2555536162 0.9241130008 no 320 8.400 -0.6265890680 0.2313368045 no E_tot = -40.0442035164 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 1.1714312213 -5.0805769299 AE-NL- 210 0.000 0.4857264301 -4.5543941103 AE-NL- 320 8.400 -1.4129221454 -4.7460562770 AE-NL- total error = 3.0700797967 14.3810273171 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -0.3612106775 0.7579629454 610 0.000 -0.0531474634 0.9544397999 520 8.900 -0.3025193376 0.2563218064 E_tot = -35666.9938276319 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -0.3629848464 0.7626242441 no 210 0.000 -0.0530270981 0.9583789656 no 320 8.900 -0.3007741100 0.2614907524 no E_tot = -40.2742422992 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 1.7741688536 -4.6612986222 AE-NL- 210 0.000 -0.1203652339 -3.9391657182 AE-NL- 320 8.900 -1.7452276188 -5.1689460049 AE-NL- total error = 3.6397617063 13.7694103454 ===================================================================== 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 -0.344777 -4.690934 AE-NL- 0 2 -0.083833 -1.140606 AE-NL- 0 3 0.523315 7.120061 AE-NL- 0 4 1.311194 17.839710 AE-NL- 1 2 0.260944 3.550328 AE-NL- 1 3 0.868092 11.810995 AE-NL- 1 4 1.655971 22.530644 AE-NL- 2 3 0.607148 8.260667 AE-NL- 2 4 1.395027 18.980316 AE-NL- 3 4 0.787879 10.719649