########################################################## # 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 2.29 2.26 opt [Optinfo] 6.50 10 # rc[a.u.] qc[sqrt(Ry)] Nb 6.50 10 6.50 10 [XC] gga [Configs] 3 # 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 [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.01 2.255 -0.90 ### 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 0.0060078672 0.0030039336 0.0408709196 no 610 0.0095344289 0.0000000000 0.0000000000 yes 520 0.0099477403 0.0795819221 1.0827757154 yes Tot. error = 0.0825858557 1.1236466350 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.6552461386 0.7192309992 no 210 0.000 -0.2685048436 0.9180898969 no 320 8.000 -0.6795557301 0.2191139911 no E_tot = -39.6303119237 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 -1.5093423457 0.6290062245 no 210 0.000 -0.9853704266 0.8228411543 no 320 7.000 -1.7225625760 0.1598365268 no E_tot = -38.0174221936 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -6.0843579845 -3.9746548468 AE-NL- 210 0.000 -0.7801881103 3.4257968943 AE-NL- 320 7.000 -2.7244920012 -1.5732724893 AE-NL- total error = 9.5890380961 8.9737242303 ===================================================================== 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 -1.0648706530 0.6740902981 no 210 0.000 -0.6058340683 0.8720009263 no 320 7.500 -1.1765015548 0.1878485309 no E_tot = -38.9971672829 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.300 -2.3246030679 -5.1038417079 AE-NL- 210 0.000 -0.2402493664 -2.0604403572 AE-NL- 320 7.500 -1.3503528659 -2.8599015989 AE-NL- total error = 3.9152053002 10.0241836640 ===================================================================== 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 -0.6306492571 0.7281648341 no 210 0.000 -0.2553920443 0.9240280908 no 320 8.400 -0.6274796208 0.2311615934 no E_tot = -39.6344788372 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 0.8095380295 -5.2334580621 AE-NL- 210 0.000 0.3241544946 -4.4694840911 AE-NL- 320 8.400 -0.5223693530 -4.5708451898 AE-NL- total error = 1.6560618771 14.2737873430 ===================================================================== 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 -2.464029 -33.524833 AE-NL- 0 2 -0.561287 -7.636700 AE-NL- 0 3 0.265008 3.605624 AE-NL- 1 2 1.902742 25.888133 AE-NL- 1 3 2.729037 37.130456 AE-NL- 2 3 0.826295 11.242323