########################################################## # 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 1.50 -1.0 610 0.00 -1.0 520 6.00 -1.0 [Pseudo] 3 2.06 2.21 2.05 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 7 # 600 0.10 -1.0 610 0.00 -1.0 520 6.00 -1.0 # number of valence configurations # 600 1.50 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 6.00 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 6.40 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 5.90 -1.0 # 600 0.90 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 6.10 -1.0 # 600 2.00 -1.0 610 0.00 -1.0 520 6.00 -1.0 # 600 1.00 -1.0 610 0.00 -1.0 520 7.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.01 1.91 -2.15 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.500 -0.7002315778 0.8032929948 610 0.000 -0.3017147657 0.9255007241 520 6.000 -0.7423371547 0.3059549692 E_tot = -34516.4405382137 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0155672561 0.0233508842 0.3177074598 yes 610 0.0080056857 0.0000000000 0.0000000000 yes 520 0.0054609306 0.0327655834 0.4458019741 yes Tot. error = 0.0561164675 0.7635094339 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.7002315777 0.8032235722 no 210 0.000 -0.3017147656 0.9254992529 no 320 6.000 -0.7423371542 0.3059745415 no E_tot = -29.4580987366 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -1.4671378461 0.7472307195 610 0.000 -0.9637789702 0.8721337150 520 6.000 -1.6181808353 0.2657643146 E_tot = -34514.9337599395 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.4622969815 0.7538902680 no 210 0.000 -0.9620108550 0.8637132784 no 320 6.000 -1.6137798371 0.2687800005 no E_tot = -27.9537441677 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -4.8408645906 -6.6595485148 AE-NL- 210 0.000 -1.7681151723 8.4204365882 AE-NL- 320 6.000 -4.4009982361 -3.0156858463 AE-NL- total error = 11.0099779989 18.0956709493 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.500 -0.7002315778 0.7949923473 610 0.000 -0.3017147657 0.9247410933 520 6.000 -0.7423371547 0.3025593597 E_tot = -34516.4405382137 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.7002315777 0.8032235722 no 210 0.000 -0.3017147656 0.9254992529 no 320 6.000 -0.7423371542 0.3059745415 no E_tot = -29.4580987366 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 -0.0000001588 -8.2312248847 AE-NL- 210 0.000 -0.0000000594 -0.7581596253 AE-NL- 320 6.000 -0.0000004952 -3.4151818408 AE-NL- total error = 0.0000007135 12.4045663508 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -1.2061619351 0.7681954856 610 0.000 -0.7424536262 0.8924584171 520 6.400 -1.2941943066 0.2871324311 E_tot = -34515.5156738292 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.2033860714 0.7763449107 no 210 0.000 -0.7409838952 0.8903869006 no 320 6.400 -1.2890803284 0.2910655759 no E_tot = -28.5337131979 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -2.7758637224 -8.1494250782 AE-NL- 210 0.000 -1.4697309771 2.0715164662 AE-NL- 320 6.400 -5.1139781688 -3.9331448533 AE-NL- total error = 9.3595728683 14.1540863976 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -1.5342648512 0.7419464335 610 0.000 -1.0211668589 0.8669575186 520 5.900 -1.7017913044 0.2606323138 E_tot = -34514.7677673088 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.5289180953 0.7481209865 no 210 0.000 -1.0194947527 0.8565127358 no 320 5.900 -1.6976776868 0.2634143027 no E_tot = -27.7881821171 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -5.3467558868 -6.1745529808 AE-NL- 210 0.000 -1.6721061683 10.4447828041 AE-NL- 320 5.900 -4.1136176148 -2.7819888372 AE-NL- total error = 11.1324796699 19.4013246222 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.900 -0.9562465898 0.7799441426 610 0.000 -0.5213051156 0.9070047070 520 6.100 -1.0263185319 0.2925391914 E_tot = -34516.0324127971 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.900 -0.9555631767 0.7880848599 no 210 0.000 -0.5212089092 0.9060208273 no 320 6.100 -1.0247904811 0.2961970542 no E_tot = -29.0501095653 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.900 -0.6834130917 -8.1407173326 AE-NL- 210 0.000 -0.0962063284 0.9838796338 AE-NL- 320 6.100 -1.5280508246 -3.6578627606 AE-NL- total error = 2.3076702447 12.7824597270 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.4507404340 0.8115982621 610 0.000 -0.0967448204 0.9458802966 520 6.000 -0.4626020681 0.3147495510 E_tot = -34516.7276725447 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4508479199 0.8198134653 no 210 0.000 -0.0963610023 0.9479865991 no 320 6.000 -0.4631876945 0.3179012285 no E_tot = -29.7452400654 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.1074859260 -8.2152032396 AE-NL- 210 0.000 -0.3838180965 -2.1063025162 AE-NL- 320 6.000 0.5856264286 -3.1516774544 AE-NL- total error = 1.0769304511 13.4731832102 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -0.3982429868 0.8287830343 610 0.000 -0.0756013148 0.9570253670 520 7.000 -0.3487122754 0.3478525401 E_tot = -34516.7079022777 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3995744365 0.8374852804 no 210 0.000 -0.0757088362 0.9604267278 no 320 7.000 -0.3461390305 0.3526699329 no E_tot = -29.7236729744 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 1.3314497489 -8.7022460469 AE-NL- 210 0.000 0.1075214577 -3.4013607863 AE-NL- 320 7.000 -2.5732448454 -4.8173927181 AE-NL- total error = 4.0122160520 16.9209995512 ===================================================================== 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 -2.423705 -32.976207 AE-NL- 0 2 0.000000 0.000000 AE-NL- 0 3 -0.478846 -6.515032 AE-NL- 0 4 -2.854285 -38.834550 AE-NL- 0 5 -0.136245 -1.853713 AE-NL- 0 6 -0.006998 -0.095210 AE-NL- 0 7 1.789826 24.351837 AE-NL- 1 2 2.423705 32.976207 AE-NL- 1 3 1.944859 26.461174 AE-NL- 1 4 -0.430580 -5.858344 AE-NL- 1 5 2.287460 31.122494 AE-NL- 1 6 2.416707 32.880997 AE-NL- 1 7 4.213531 57.328044 AE-NL- 2 3 -0.478846 -6.515032 AE-NL- 2 4 -2.854285 -38.834550 AE-NL- 2 5 -0.136245 -1.853713 AE-NL- 2 6 -0.006998 -0.095210 AE-NL- 2 7 1.789826 24.351837 AE-NL- 3 4 -2.375440 -32.319518 AE-NL- 3 5 0.342600 4.661319 AE-NL- 3 6 0.471848 6.419822 AE-NL- 3 7 2.268672 30.866870 AE-NL- 4 5 2.718040 36.980837 AE-NL- 4 6 2.847288 38.739340 AE-NL- 4 7 4.644111 63.186388 AE-NL- 5 6 0.129248 1.758503 AE-NL- 5 7 1.926071 26.205551 AE-NL- 6 7 1.796824 24.447048