########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Pt #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 8.00 -1.0 [Pseudo] 3 2.28 2.26 2.22 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 8.00 -1.0 # number of valence configurations # 600 2.00 -1.0 610 0.00 -1.0 520 8.00 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 8.00 -1.0 # number of valence configurations # 600 0.10 -1.0 610 0.10 -1.0 520 7.00 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 6.00 -1.0 # number of valence configurations # [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.95 -1.35 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.500 -0.7430351142 0.6569388793 610 0.000 -0.3048173986 0.8998358344 520 8.000 -0.8952424913 0.1719052857 E_tot = -36841.7497917708 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0083950861 0.0125926292 0.1713327939 no 610 0.0040999395 0.0000000000 0.0000000000 no 520 0.0108483392 0.0867867136 1.1808026683 yes Tot. error = 0.0993793428 1.3521354622 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.7430351141 0.6568706903 no 210 0.000 -0.3048173986 0.8997045598 no 320 8.000 -0.8952424908 0.1719679806 no E_tot = -51.7058289944 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -1.0241700170 0.6285416610 610 0.000 -0.5417953716 0.8645626032 520 8.000 -1.2148935380 0.1566086761 E_tot = -36841.3085292043 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.0239092184 0.6315345938 no 210 0.000 -0.5423242742 0.8713585035 no 320 8.000 -1.2134886783 0.1629258202 no E_tot = -51.2646547381 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -0.2607986252 -2.9929328049 AE-NL- 210 0.000 0.5289025901 -6.7959002932 AE-NL- 320 8.000 -1.4048596963 -6.3171440853 AE-NL- total error = 2.1945609116 16.1059771833 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.4768352267 0.6792775426 610 0.000 -0.0895428158 0.9244497391 520 8.000 -0.5949197080 0.1746576735 E_tot = -36842.0541039987 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4767241645 0.6827988762 no 210 0.000 -0.0888465328 0.9311958988 no 320 8.000 -0.5958628984 0.1805407286 no E_tot = -52.0100848356 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.1110621939 -3.5213336663 AE-NL- 210 0.000 -0.6962830405 -6.7461596692 AE-NL- 320 8.000 0.9431904505 -5.8830550892 AE-NL- total error = 1.7505356848 16.1505484246 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -1.5612468643 0.5849154315 610 0.000 -1.0065196644 0.8170592225 520 8.000 -1.8312549130 0.1398783700 E_tot = -36840.1478031052 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.5587229247 0.5871897092 no 210 0.000 -1.0071917943 0.8213990084 no 320 8.000 -1.8258069972 0.1461708104 no E_tot = -50.1050423414 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -2.5239396735 -2.2742777077 AE-NL- 210 0.000 0.6721299381 -4.3397858917 AE-NL- 320 8.000 -5.4479157655 -6.2924404296 AE-NL- total error = 8.6439853771 12.9065040290 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -2.2468426015 0.5192617713 610 0.100 -1.5961337496 0.7514676265 520 7.000 -2.7027730951 0.1086475365 E_tot = -36838.0165807663 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -2.2383159400 0.5199508545 no 210 0.100 -1.5971098117 0.7454666293 no 320 7.000 -2.7015073595 0.1130419401 no E_tot = -47.9775744391 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -8.5266615020 -0.6890831424 AE-NL- 210 0.100 0.9760620877 6.0009971806 AE-NL- 320 7.000 -1.2657355449 -4.3944035953 AE-NL- total error = 10.7684591346 11.0844839183 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -3.1117424746 0.4509246844 610 0.000 -2.3571683840 0.6749984346 520 6.000 -3.7891284384 0.0824788578 E_tot = -36834.5807643493 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -3.0975957718 0.4482585401 no 210 0.000 -2.3670855052 0.6488332069 no 320 6.000 -3.7974505343 0.0852064322 no E_tot = -44.5383010680 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -14.1467027245 2.6661443533 AE-NL- 210 0.000 9.9171212167 26.1652276480 AE-NL- 320 6.000 8.3220959243 -2.7275743987 AE-NL- total error = 32.3859198655 31.5589464000 ===================================================================== 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 -0.088310 -1.201523 AE-NL- 0 2 0.056387 0.767181 AE-NL- 0 3 -1.202013 -16.354223 AE-NL- 0 4 -4.956449 -67.435960 AE-NL- 0 5 -1.499495 -20.401680 AE-NL- 1 2 0.144697 1.968704 AE-NL- 1 3 -1.113702 -15.152700 AE-NL- 1 4 -4.868139 -66.234438 AE-NL- 1 5 -1.411185 -19.200157 AE-NL- 2 3 -1.258399 -17.121404 AE-NL- 2 4 -5.012836 -68.203141 AE-NL- 2 5 -1.555882 -21.168861 AE-NL- 3 4 -3.754437 -51.081738 AE-NL- 3 5 -0.297482 -4.047457 AE-NL- 4 5 3.456954 47.034280