########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Pd 11 100 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 0.00 -6.0 510 0.00 -6.0 420 9.00 -6.0 [Pseudo] 3 2.20 2.29 2.20 opt [Optinfo] 6.90 10 6.90 10 6.90 10 [Relativity] srl # nrl / srl / frl [XC] gga [Configs] 3 # number of valence configurations # 500 0.00 -6.0 510 0.00 -6.0 420 10.0 -6.0 # 500 1.00 -6.0 510 0.00 -6.0 420 9.00 -6.0 # 500 2.00 -6.0 510 0.00 -6.0 420 8.00 -6.0 [KBDesign] s 1 au 0.01 1.9 -1.9901 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.8101909525 0.7466755921 510 0.000 -0.4593036513 0.8848976812 420 9.000 -1.0746848972 0.1324681698 E_tot = -10085.0542734756 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0058777727 0.0000000000 0.0000000000 no 510 0.0084567220 0.0000000000 0.0000000000 no 420 0.0091327170 0.0821944529 1.1183212874 yes Tot. error = 0.0821944529 1.1183212874 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.8101909517 0.7466662892 no 210 0.000 -0.4593036509 0.8849063032 no 320 9.000 -1.0746848943 0.1326685838 no E_tot = -56.0283768450 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.2433130568 0.8316587923 510 0.000 -0.0231116588 0.9676978564 420 10.000 -0.2982292014 0.1822595361 E_tot = -10085.7248841676 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.2465541171 0.8323436350 no 210 0.000 -0.0242227689 0.9691679177 no 320 10.000 -0.2988442262 0.1839488974 no E_tot = -56.6990894500 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 3.2410602982 -0.6848427145 AE-NL- 210 0.000 1.1111101058 -1.4700612298 AE-NL- 320 10.000 0.6150248165 -1.6893613365 AE-NL- total error = 4.9671952204 3.8442652807 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3192749495 0.7998661068 510 0.000 -0.0584238961 0.9475455841 420 9.000 -0.4925917376 0.1472881640 E_tot = -10085.6129946500 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3208573752 0.8012769282 no 210 0.000 -0.0589475216 0.9503775825 no 320 9.000 -0.4954503262 0.1480295058 no E_tot = -56.5881280762 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 1.5824257290 -1.4108213470 AE-NL- 210 0.000 0.5236255512 -2.8319983818 AE-NL- 320 9.000 2.8585885579 -0.7413418715 AE-NL- total error = 4.9646398381 4.9841616003 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -0.3990100653 0.7645502749 510 0.000 -0.0939700789 0.9206161694 420 8.000 -0.7138459761 0.1184801432 E_tot = -10085.3706445279 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3995605349 0.7658838563 no 210 0.000 -0.0939136160 0.9243643089 no 320 8.000 -0.7225588453 0.1184320215 no E_tot = -56.3412358503 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.5504696047 -1.3335814291 AE-NL- 210 0.000 -0.0564629458 -3.7481395520 AE-NL- 320 8.000 8.7128691144 0.0481216888 AE-NL- total error = 9.3198016648 5.1298426698 ===================================================================== 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 -0.101913 -1.386599 AE-NL- 0 2 -1.030057 -14.014645 AE-NL- 0 3 3.512047 47.783857 AE-NL- 1 2 -0.928144 -12.628045 AE-NL- 1 3 3.613960 49.170457 AE-NL- 2 3 4.542104 61.798502