########################################################## # 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 2.28 2.22 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 3 # 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 0.00 -1.0 610 0.00 -1.0 520 8.00 -1.0 # number of valence configurations # [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.95 -1.7 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.500 -0.7430351142 0.6569388793 610 0.000 -0.3048173986 0.8939520755 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 0.0205315681 0.0000000000 0.0000000000 yes 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 0.8937933369 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 -1.0238640613 0.6315311471 no 210 0.000 -0.5423296813 0.8640284029 no 320 8.000 -1.2132887562 0.1629141517 no E_tot = -51.2646646724 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -0.3059556959 -2.9894860637 AE-NL- 210 0.000 0.5343097160 0.5342003134 AE-NL- 320 8.000 -1.6047818266 -6.3054756099 AE-NL- total error = 2.4450472385 9.8291619870 ===================================================================== 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 -0.4767424353 0.6828046892 no 210 0.000 -0.0888322388 0.9270137433 no 320 8.000 -0.5959799783 0.1805461581 no E_tot = -52.0100902961 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0927913686 -3.5271465886 AE-NL- 210 0.000 -0.7105770401 -2.5640041741 AE-NL- 320 8.000 1.0602702962 -5.8884846190 AE-NL- total error = 1.8636387049 11.9796353817 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.000 -1.6230777830 0.5801021977 610 0.000 -1.0604305713 0.8116796953 520 8.000 -1.9026587460 0.1380412166 E_tot = -36839.9885853061 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -1.6198437086 0.5822859112 no 210 0.000 -1.0609465025 0.8059087098 no 320 8.000 -1.8957103422 0.1442454699 no E_tot = -49.9462543316 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -3.2340744268 -2.1837134750 AE-NL- 210 0.000 0.5159311324 5.7709855456 AE-NL- 320 8.000 -6.9484037995 -6.2042533430 AE-NL- total error = 10.6984093587 14.1589523636 ===================================================================== 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 -0.098245 -1.336686 AE-NL- 0 2 0.050926 0.692887 AE-NL- 0 3 -1.631802 -22.201807 AE-NL- 1 2 0.149171 2.029573 AE-NL- 1 3 -1.533557 -20.865121 AE-NL- 2 3 -1.682728 -22.894693