########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] W 14 # norb: number of orbitals 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 -6.0 420 10.0 -6.0 430 14.0 -1.9 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 [Pseudo] 4 1.75 1.77 1.80 1.79 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [XC] gga [Configs] 8 # 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 600 1.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 2.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 2.00 -1.0 600 1.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 2.00 -1.0 600 2.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 3.00 -1.0 600 2.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 4.00 -1.0 600 2.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.60 1.58 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -11.2470110860 0.0365550133 510 6.000 -8.5513357414 0.0882758279 520 0.000 -5.2142615540 0.2754765330 600 0.000 -4.3981561444 0.7864506579 E_tot = -32274.4076334741 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0394311803 0.0788623605 1.0729855052 no 510 0.0233142067 0.1398852402 1.9032506016 no 520 0.0105425973 0.0000000000 0.0000000000 no Tot. error = 0.2187476008 2.9762361068 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -11.2470110836 0.0366033988 no 210 6.000 -8.5513357395 0.0880356408 no 320 0.000 -5.2142615528 0.2755759640 no 200 0.000 -4.4238013766 0.7598881951 no E_tot = -120.9445228370 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -11.2470110860 0.0338141284 510 6.000 -8.5513357414 0.0848418765 520 0.000 -5.2142615540 0.2759756174 600 0.000 -4.3981561444 0.7748687952 E_tot = -32274.4076334741 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -11.2470110836 0.0366033988 no 210 6.000 -8.5513357395 0.0880356408 no 320 0.000 -5.2142615528 0.2755759640 no 200 0.000 -4.4238013766 0.7598881951 no E_tot = -120.9445228370 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000023364 -2.7892703707 AE-NL- 210 6.000 -0.0000019204 -3.1937643573 AE-NL- 320 0.000 -0.0000011899 0.3996533506 AE-NL- 200 0.000 25.6452321754 14.9806000815 AE-NL- total error = 25.6452376221 21.3632881601 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -10.0600119247 0.0368062036 510 6.000 -7.4033870041 0.0941269810 520 1.000 -4.1751145713 0.3177701514 600 0.000 -3.5813747989 0.8090855784 E_tot = -32279.0978647820 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -10.0494693669 0.0399534206 no 210 6.000 -7.3960954994 0.0978149854 no 320 1.000 -4.1741210269 0.3178216623 no 200 0.000 -3.5954113063 0.7998700188 no E_tot = -125.6342978009 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -10.5425578357 -3.1472170132 AE-NL- 210 6.000 -7.2915046909 -3.6880043857 AE-NL- 320 1.000 -0.9935443877 -0.0515108254 AE-NL- 200 0.000 14.0365074044 9.2155596390 AE-NL- total error = 32.8641143188 16.1022918633 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -9.2117026776 0.0379818113 510 6.000 -6.5677057749 0.0984363695 520 1.000 -3.3898988328 0.3433158509 600 1.000 -2.9216837381 0.8302135822 E_tot = -32282.3479404166 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -9.1806851105 0.0414989935 no 210 6.000 -6.5445883110 0.1028650375 no 320 1.000 -3.3818360233 0.3450873526 no 200 1.000 -2.9280804421 0.8241370484 no E_tot = -128.8940167671 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -31.0175670947 -3.5171822273 AE-NL- 210 6.000 -23.1174639631 -4.4286680764 AE-NL- 320 1.000 -8.0628095304 -1.7715017227 AE-NL- 200 1.000 6.3967040538 6.0765338133 AE-NL- total error = 68.5945446420 15.7938858397 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -8.9397126479 0.0396364964 510 6.000 -6.3170168280 0.1034549019 520 2.000 -3.1950277074 0.3642293946 600 0.000 -2.8033920700 0.8398023019 E_tot = -32282.7775728032 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.9205200315 0.0431092262 no 210 6.000 -6.3035575332 0.1076074097 no 320 2.000 -3.1929002737 0.3648567871 no 200 0.000 -2.8098897509 0.8346717887 no E_tot = -129.3123749117 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -19.1926164088 -3.4727298320 AE-NL- 210 6.000 -13.4592947854 -4.1525077994 AE-NL- 320 2.000 -2.1274336592 -0.6273924916 AE-NL- 200 0.000 6.4976809270 5.1305132352 AE-NL- total error = 41.2770257803 13.3831433582 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -8.1511065926 0.0405415094 510 6.000 -5.5373487117 0.1072435067 520 2.000 -2.4620023279 0.3922776175 600 1.000 -2.1825113150 0.8590660430 E_tot = -32285.2679629397 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.1180057836 0.0442985702 no 210 6.000 -5.5133853031 0.1119703054 no 320 2.000 -2.4560235368 0.3943974715 no 200 1.000 -2.1851410027 0.8560082120 no E_tot = -131.8069664365 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -33.1008089546 -3.7570607333 AE-NL- 210 6.000 -23.9634085755 -4.7267986974 AE-NL- 320 2.000 -5.9787911353 -2.1198540093 AE-NL- 200 1.000 2.6296877494 3.0578310222 AE-NL- total error = 65.6726964149 13.6615444623 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -7.4167957756 0.0411230148 510 6.000 -4.8087626804 0.1100490425 520 2.000 -1.7730414417 0.4202025861 600 2.000 -1.5932558953 0.8770215092 E_tot = -32287.1534936666 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -7.3752406661 0.0450714332 no 210 6.000 -4.7786698607 0.1151492323 no 320 2.000 -1.7655553734 0.4234566029 no 200 2.000 -1.5939175423 0.8753792278 no E_tot = -133.6938881756 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -41.5551095139 -3.9484183686 AE-NL- 210 6.000 -30.0928196757 -5.1001897646 AE-NL- 320 2.000 -7.4860682835 -3.2540167534 AE-NL- 200 2.000 0.6616469979 1.6422814182 AE-NL- total error = 79.7956444711 13.9449063048 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -6.5279598520 0.0428988109 510 6.000 -3.9399565868 0.1168198907 520 3.000 -0.9930493898 0.4761949116 600 2.000 -0.9634351216 0.9025634408 E_tot = -32288.5281213446 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.4894429840 0.0469510860 no 210 6.000 -3.9127580431 0.1219641821 no 320 3.000 -0.9889064709 0.4794776827 no 200 2.000 -0.9639322196 0.9021435849 no E_tot = -135.0626973680 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -38.5168680746 -4.0522750083 AE-NL- 210 6.000 -27.1985436450 -5.1442914304 AE-NL- 320 3.000 -4.1429188907 -3.2827710924 AE-NL- 200 2.000 0.4970979464 0.4198558408 AE-NL- total error = 70.3554285566 12.8991933718 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -5.7798675000 0.0440587006 510 6.000 -3.2045452110 0.1215902120 520 4.000 -0.3315328519 0.5368983423 600 2.000 -0.4189032690 0.9254140091 E_tot = -32289.1788864663 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.7443877734 0.0481532256 no 210 6.000 -3.1799290578 0.1266905110 no 320 4.000 -0.3297565220 0.5400575625 no 200 2.000 -0.4196332215 0.9255242463 no E_tot = -135.7105701372 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -35.4797265430 -4.0945249861 AE-NL- 210 6.000 -24.6161532649 -5.1002990422 AE-NL- 320 4.000 -1.7763298528 -3.1592201484 AE-NL- 200 2.000 0.7299524737 -0.1102371534 AE-NL- total error = 62.6021621344 12.4642813301 ===================================================================== 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 0.000000 0.000000 AE-NL- 0 2 0.456344 6.208879 AE-NL- 0 3 -9.186988 -124.995397 AE-NL- 0 4 2.087254 28.398558 AE-NL- 0 5 -2.114134 -28.764272 AE-NL- 0 6 -3.505146 -47.689965 AE-NL- 0 7 2.313340 31.474604 AE-NL- 0 8 5.205692 70.827084 AE-NL- 1 2 0.456344 6.208879 AE-NL- 1 3 -9.186988 -124.995397 AE-NL- 1 4 2.087254 28.398558 AE-NL- 1 5 -2.114134 -28.764272 AE-NL- 1 6 -3.505146 -47.689965 AE-NL- 1 7 2.313340 31.474604 AE-NL- 1 8 5.205692 70.827084 AE-NL- 2 3 -9.643332 -131.204276 AE-NL- 2 4 1.630910 22.189679 AE-NL- 2 5 -2.570478 -34.973151 AE-NL- 2 6 -3.961490 -53.898844 AE-NL- 2 7 1.856996 25.265725 AE-NL- 2 8 4.749348 64.618205 AE-NL- 3 4 11.274242 153.393955 AE-NL- 3 5 7.072854 96.231125 AE-NL- 3 6 5.681842 77.305432 AE-NL- 3 7 11.500327 156.470001 AE-NL- 3 8 14.392680 195.822481 AE-NL- 4 5 -4.201388 -57.162830 AE-NL- 4 6 -5.592400 -76.088522 AE-NL- 4 7 0.226085 3.076046 AE-NL- 4 8 3.118438 42.428526 AE-NL- 5 6 -1.391012 -18.925693 AE-NL- 5 7 4.427473 60.238876 AE-NL- 5 8 7.319826 99.591356 AE-NL- 6 7 5.818486 79.164569 AE-NL- 6 8 8.710838 118.517049 AE-NL- 7 8 2.892352 39.352480