########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Au #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 1.00 -1.0 610 0.00 -1.0 520 9.50 -1.0 [Pseudo] 3 2.08 2.20 2.07 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 5 # 600 1.00 -1.0 610 0.00 -1.0 520 8.50 -1.0 # number of valence configurations # 600 0.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 9.00 -1.0 # 600 1.00 -1.0 610 0.00 -1.0 520 9.00 -1.0 # 600 0.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 8.50 -1.0 # 600 0.00 -1.0 610 0.00 -1.0 520 10.0 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.88 -1.81 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -0.7247679786 0.7397283319 610 0.000 -0.2862258217 0.9067673570 520 9.500 -0.8889536313 0.1981670353 E_tot = -38042.0480315108 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0054432185 0.0054432185 0.0740593423 no 610 0.0073516111 0.0000000000 0.0000000000 yes 520 0.0099773247 0.0947845844 1.2896200982 yes Tot. error = 0.1002278029 1.3636794405 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.7247679780 0.7396199505 no 210 0.000 -0.2862258215 0.9066106441 no 320 9.500 -0.8889536295 0.1981892219 no E_tot = -65.8162951424 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -1.4008005821 0.6652585483 610 0.000 -0.8371610656 0.8340367302 520 8.500 -1.7419116336 0.1544857025 E_tot = -38040.7419688328 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.3981366375 0.6738694386 no 210 0.000 -0.8380030616 0.8261351548 no 320 8.500 -1.7448460184 0.1594082955 no E_tot = -64.5089649736 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -2.6639445335 -8.6108903335 AE-NL- 210 0.000 0.8419959738 7.9015753281 AE-NL- 320 8.500 2.9343847858 -4.9225930416 AE-NL- total error = 6.4403252931 21.4350587031 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.000 -1.6687572357 0.6559391822 610 0.000 -1.0805767881 0.8177853031 520 9.000 -2.0099037158 0.1553799528 E_tot = -38040.1450649805 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -1.6656219242 0.6642657284 no 210 0.000 -1.0819728209 0.8081353996 no 320 9.000 -2.0074652077 0.1610276732 no E_tot = -63.9150949409 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -3.1353115466 -8.3265461038 AE-NL- 210 0.000 1.3960328215 9.6499035492 AE-NL- 320 9.000 -2.4385081849 -5.6477204607 AE-NL- total error = 6.9698525530 23.6241701138 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -1.0520798626 0.6976289001 610 0.000 -0.5482533056 0.8696806490 520 9.000 -1.3013589074 0.1723510164 E_tot = -38041.5017053211 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.0509029106 0.7065958547 no 210 0.000 -0.5485317374 0.8669090368 no 320 9.000 -1.3025934353 0.1779492191 no E_tot = -65.2696976534 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -1.1769519868 -8.9669545917 AE-NL- 210 0.000 0.2784317817 2.7716121484 AE-NL- 320 9.000 1.2345279717 -5.5982027759 AE-NL- total error = 2.6899117401 17.3367695160 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.000 -2.0462182932 0.6247116945 610 0.000 -1.4035035948 0.7832607697 520 8.500 -2.4869151805 0.1387581547 E_tot = -38039.0217825427 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -2.0407185603 0.6321440559 no 210 0.000 -1.4060660461 0.7661649516 no 320 8.500 -2.4859125942 0.1435658929 no E_tot = -62.7927318405 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -5.4997328439 -7.4323613216 AE-NL- 210 0.000 2.5624512808 17.0958181135 AE-NL- 320 8.500 -1.0025862715 -4.8077382212 AE-NL- total error = 9.0647703962 29.3359176563 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.000 -0.9688001068 0.7203034714 610 0.000 -0.4985327207 0.8866677534 520 10.000 -1.1292591601 0.1941739928 E_tot = -38041.7058450019 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.9697754489 0.7289493042 no 210 0.000 -0.4997762862 0.8859806855 no 320 10.000 -1.1262983880 0.2013497327 no E_tot = -65.4729218472 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 0.9753421125 -8.6458327298 AE-NL- 210 0.000 1.2435654376 0.6870678516 AE-NL- 320 10.000 -2.9607721127 -7.1757398762 AE-NL- total error = 5.1796796627 16.5086404576 ===================================================================== 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 1.267491 17.245100 AE-NL- 0 2 -1.766329 -24.032138 AE-NL- 0 3 0.271299 3.691217 AE-NL- 0 4 -2.685666 -36.540369 AE-NL- 0 5 1.186786 16.147060 AE-NL- 1 2 -3.033819 -41.277238 AE-NL- 1 3 -0.996191 -13.553882 AE-NL- 1 4 -3.953157 -53.785468 AE-NL- 1 5 -0.080704 -1.098040 AE-NL- 2 3 2.037628 27.723355 AE-NL- 2 4 -0.919338 -12.508230 AE-NL- 2 5 2.953115 40.179198 AE-NL- 3 4 -2.956966 -40.231586 AE-NL- 3 5 0.915487 12.455842 AE-NL- 4 5 3.872453 52.687428