########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Os #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 2.00 -1.0 610 0.00 -1.0 520 4.00 -1.0 [Pseudo] 3 2.26 2.27 2.24 opt [Optinfo] 6.70 10 # rc[a.u.] qc[sqrt(Ry)] Nb 6.70 10 7.00 10 opt [Configs] 3 # 600 2.00 -1.0 610 0.00 -1.0 520 6.00 -1.0 # number of valence configurations # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 5.00 -1.0 # 600 2.00 -1.0 610 0.00 -1.0 520 4.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.01 1.98 -2.31 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.7342695258 0.6078202757 610 0.000 -1.1619221999 0.8139587963 520 4.000 -2.0532449902 0.1556722559 E_tot = -34473.0792846790 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0093710800 0.0187421600 0.2550020802 no 610 0.0144645382 0.0000000000 0.0000000000 yes 520 0.0098223659 0.0392894637 0.5345645858 yes Tot. error = 0.0580316237 0.7895666660 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7342695257 0.6077837435 no 210 0.000 -1.1619221999 0.8137550267 no 320 4.000 -2.0532449899 0.1558106862 no E_tot = -27.3410759396 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.4674825453 0.7358506580 610 0.000 -0.1065938718 0.9336183250 520 6.000 -0.4787612310 0.2489037172 E_tot = -34475.5372153263 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4733800789 0.7397190591 no 210 0.000 -0.1093316535 0.9391568261 no 320 6.000 -0.4787151696 0.2516880167 no E_tot = -29.7991559148 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 5.8975336026 -3.8684011016 AE-NL- 210 0.000 2.7377816575 -5.5385010476 AE-NL- 320 6.000 -0.0460614002 -2.7842995496 AE-NL- total error = 8.6813766603 12.1912016988 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.0598207869 0.6683315034 610 0.000 -0.5864466454 0.8720068132 520 5.000 -1.2106369350 0.1981098461 E_tot = -34474.7031654707 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.0641948748 0.6739091098 no 210 0.000 -0.5894294916 0.8795068450 no 320 5.000 -1.2107172815 0.1992304119 no E_tot = -28.9650010477 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 4.3740878502 -5.5776063983 AE-NL- 210 0.000 2.9828462824 -7.5000318550 AE-NL- 320 5.000 0.0803465177 -1.1205657680 AE-NL- total error = 7.4372806503 14.1982040213 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.7342695258 0.6017261069 610 0.000 -1.1619221999 0.8101400022 520 4.000 -2.0532449902 0.1564174253 E_tot = -34473.0792846790 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7342695257 0.6077837435 no 210 0.000 -1.1619221999 0.8137550267 no 320 4.000 -2.0532449899 0.1558106862 no E_tot = -27.3410759396 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000001246 -6.0576365858 AE-NL- 210 0.000 -0.0000000729 -3.6150244689 AE-NL- 320 4.000 -0.0000003311 0.6067390664 AE-NL- total error = 0.0000005286 10.2794001210 ===================================================================== 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 -0.149328 -2.031709 AE-NL- 0 2 -0.044316 -0.602954 AE-NL- 0 3 0.000000 0.000000 AE-NL- 1 2 0.105011 1.428755 AE-NL- 1 3 0.149328 2.031709 AE-NL- 2 3 0.044316 0.602954