########################################################## # 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 5.50 -1.0 [Pseudo] 3 2.20 2.23 2.24 opt [Optinfo] 6.97 10 # rc[a.u.] qc[sqrt(Ry)] Nb 6.97 10 7.07 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 [XC] gga [KBdesign] s # local orbital 1 # number of boxes au 0.01 1.97 -2.61 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.7333945959 0.7352253704 610 0.000 -0.3192311766 0.9139646424 520 5.500 -0.8111308456 0.2212918327 E_tot = -34516.4106862799 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0030711778 0.0061423557 0.0835716632 yes 610 0.0054422374 0.0000000000 0.0000000000 yes 520 0.0085162344 0.0468392892 0.6372860015 yes Tot. error = 0.0529816449 0.7208576647 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.7333945958 0.7351364374 no 210 0.000 -0.3192311766 0.9139412697 no 320 5.500 -0.8111308451 0.2213594612 no E_tot = -29.3862090022 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.4507404340 0.7642175449 610 0.000 -0.0967448204 0.9434987858 520 6.000 -0.4626020681 0.2488163144 E_tot = -34516.7276725447 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4517461177 0.7666241354 no 210 0.000 -0.0965140560 0.9456569355 no 320 6.000 -0.4627991242 0.2489770786 no E_tot = -29.7032340972 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.0056836695 -2.4065905312 AE-NL- 210 0.000 -0.2307644746 -2.1581497125 AE-NL- 320 6.000 0.1970561152 -0.1607642825 AE-NL- total error = 1.4335042594 4.7255045262 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.0397739951 0.7016162038 610 0.000 -0.5714226518 0.8862999734 520 5.000 -1.1917596137 0.1978101464 E_tot = -34515.9111740831 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.0381931483 0.7030051999 no 210 0.000 -0.5717998755 0.8802969006 no 320 5.000 -1.1915352953 0.1960125935 no E_tot = -28.8867816648 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.5808467981 -1.3889961241 AE-NL- 210 0.000 0.3772237304 6.0030727439 AE-NL- 320 5.000 -0.2243184071 1.7975529473 AE-NL- total error = 2.1823889356 9.1896218153 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.7115033677 0.6391313321 610 0.000 -1.1436677163 0.8290375226 520 4.000 -2.0320432150 0.1560673532 E_tot = -34514.3072802879 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7059633135 0.6373166261 no 210 0.000 -1.1490502842 0.8010374505 no 320 4.000 -2.0322725544 0.1522400578 no E_tot = -27.2830537426 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -5.5400542169 1.8147059832 AE-NL- 210 0.000 5.3825678527 28.0000721966 AE-NL- 320 4.000 0.2293393805 3.8272953539 AE-NL- total error = 11.1519614501 33.6420735337 ===================================================================== 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 -0.038830 -0.528313 AE-NL- 0 2 -0.084859 -1.154573 AE-NL- 0 3 -0.250732 -3.411391 AE-NL- 1 2 -0.046029 -0.626260 AE-NL- 1 3 -0.211902 -2.883078 AE-NL- 2 3 -0.165873 -2.256818