########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Cd 11 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 6.00 -13.0 # reference configuration 320 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 500 1.05 -0.1 # reference configuration 510 0.00 -0.1 420 10.0 -1.4 # reference configuration [Pseudo] 3 2.09 2.18 2.06 opt [XC] gga [Relativity] srl # nrl / srl / frl [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [Configs] 5 # number of valence configurations # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 10.0 -0.4 # test configuration # 500 0.50 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 9.50 -0.4 # test configuration # 500 1.50 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 10.0 -0.4 # test configuration # 500 2.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 10.0 -0.4 # test configuration# # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 9.00 -0.4 # test configuration [KBdesign] 0 # local orbital 1 # number of aug. operators au 0 1.88 -1.52 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.050 -0.9294464913 0.7165880962 510 0.000 -0.5172487416 0.8664498078 420 10.000 -1.4739901306 0.0951899405 E_tot = -11181.9885051890 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0048609627 0.0051040109 0.0694441509 no 510 0.0064945245 0.0000000000 0.0000000000 no 420 0.0240430898 0.2404308976 3.2712547065 yes Tot. error = 0.2455349084 3.3406988573 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.050 -0.9294464903 0.7165872522 no 210 0.000 -0.5172487411 0.8664532952 no 320 10.000 -1.4739901260 0.0953827882 no E_tot = -89.3201545896 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -1.5644281094 0.6607756888 510 0.000 -1.0724705382 0.7999571880 420 10.000 -2.2379025244 0.0865391231 E_tot = -11180.6841042956 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -1.5612151522 0.6619237793 no 210 0.000 -1.0702710137 0.7984232415 no 320 10.000 -2.2336903504 0.0852475837 no E_tot = -88.0173279517 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -3.2129571996 -1.1480904635 AE-NL- 210 0.000 -2.1995244879 1.5339464747 AE-NL- 320 10.000 -4.2121740047 1.2915393743 AE-NL- total error = 9.6246556922 3.9735763125 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.500 -1.6311265190 0.6459385987 510 0.000 -1.1246966962 0.7882380980 420 9.500 -2.3950216791 0.0785149807 E_tot = -11180.3250815783 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -1.6276867348 0.6465761326 no 210 0.000 -1.1217921024 0.7857934469 no 320 9.500 -2.3945027837 0.0772010606 no E_tot = -87.6577905272 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.500 -3.4397841511 -0.6375338962 AE-NL- 210 0.000 -2.9045937986 2.4446511389 AE-NL- 320 9.500 -0.5188953921 1.3139200378 AE-NL- total error = 6.8632733417 4.3961050729 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.500 -0.6774057203 0.7372978905 510 0.000 -0.3021304680 0.8937831818 420 10.000 -1.1738440797 0.1005970185 E_tot = -11182.3495544706 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6780234734 0.7397568725 no 210 0.000 -0.3024661894 0.8949399659 no 320 10.000 -1.1751063431 0.0992923036 no E_tot = -89.6813194443 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 0.6177531152 -2.4589819710 AE-NL- 210 0.000 0.3357214090 -1.1567841482 AE-NL- 320 10.000 1.2622633789 1.3047148950 AE-NL- total error = 2.2157379030 4.9204810142 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -0.4151703969 0.7632090559 510 0.000 -0.0874298352 0.9284963108 420 10.000 -0.8639901737 0.1044350380 E_tot = -11182.6218703967 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4160471173 0.7657404145 no 210 0.000 -0.0877582777 0.9296470943 no 320 10.000 -0.8662138242 0.1030758249 no E_tot = -89.9539845328 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.8767203847 -2.5313585894 AE-NL- 210 0.000 0.3284425077 -1.1507835355 AE-NL- 320 10.000 2.2236504789 1.3592131362 AE-NL- total error = 3.4288133714 5.0413552611 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -2.3683931684 0.5820165653 510 0.000 -1.7787503997 0.7122075867 420 9.000 -3.3678238340 0.0634684692 E_tot = -11177.8900103316 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -2.3614496752 0.5795947465 no 210 0.000 -1.7733621451 0.7028359352 no 320 9.000 -3.3671504480 0.0621872663 no E_tot = -85.2257416908 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -6.9434931969 2.4218187630 AE-NL- 210 0.000 -5.3882545595 9.3716515607 AE-NL- 320 9.000 -0.6733859863 1.2812028642 AE-NL- total error = 13.0051337427 13.0746731878 ===================================================================== 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 -1.574255 -21.418848 AE-NL- 0 2 -1.059548 -14.415896 AE-NL- 0 3 -0.115573 -1.572452 AE-NL- 0 4 -0.464735 -6.323051 AE-NL- 0 5 -4.081959 -55.537903 AE-NL- 1 2 0.514707 7.002952 AE-NL- 1 3 1.458682 19.846396 AE-NL- 1 4 1.109520 15.095797 AE-NL- 1 5 -2.507703 -34.119056 AE-NL- 2 3 0.943975 12.843444 AE-NL- 2 4 0.594813 8.092845 AE-NL- 2 5 -3.022410 -41.122007 AE-NL- 3 4 -0.349162 -4.750599 AE-NL- 3 5 -3.966386 -53.965452 AE-NL- 4 5 -3.617223 -49.214853