########################################################## # 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 1.50 -0.1 # reference configuration 510 0.00 -0.1 420 10.0 -1.4 # reference configuration [Pseudo] 3 2.15 2.18 2.12 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] 3 # 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 10.00 -0.4 # test configuration [KBdesign] 0 # local orbital 1 # number of aug. operators au 0 1.90 -1.58 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.500 -0.6774057203 0.7153006144 510 0.000 -0.3021304680 0.8944084897 420 10.000 -1.1738440797 0.0891147629 E_tot = -11182.3495544706 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0069494546 0.0104241819 0.1418293339 no 510 0.0068032220 0.0000000000 0.0000000000 no 420 0.0099515135 0.0995151350 1.3539830239 yes Tot. error = 0.1099393169 1.4958123577 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6774057197 0.7152996467 no 210 0.000 -0.3021304678 0.8944169891 no 320 10.000 -1.1738440767 0.0893041596 no E_tot = -89.4053655102 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -1.5644281094 0.6285893357 510 0.000 -1.0724705382 0.7999571880 420 10.000 -2.2379025244 0.0760062269 E_tot = -11180.6841042956 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -1.5608677440 0.6321490179 no 210 0.000 -1.0703477517 0.7967556870 no 320 10.000 -2.2325264210 0.0757020901 no E_tot = -87.7422185499 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -3.5603653332 -3.5596822037 AE-NL- 210 0.000 -2.1227865275 3.2015009967 AE-NL- 320 10.000 -5.3761034179 0.3041367822 AE-NL- total error = 11.0592552786 7.0653199826 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.500 -1.6311265190 0.6130607391 510 0.000 -1.1246966962 0.7882380980 420 9.500 -2.3950216791 0.0685620858 E_tot = -11180.3250815783 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -1.6271917494 0.6162415284 no 210 0.000 -1.1219697885 0.7839230006 no 320 9.500 -2.3915925217 0.0682217528 no E_tot = -87.3834821761 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.500 -3.9347695339 -3.1807893395 AE-NL- 210 0.000 -2.7269076841 4.3150974215 AE-NL- 320 9.500 -3.4291573924 0.3403330201 AE-NL- total error = 10.0908346104 7.8362197812 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.500 -0.6774057203 0.7106632987 510 0.000 -0.3021304680 0.8937831818 420 10.000 -1.1738440797 0.0895228712 E_tot = -11182.3495544706 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6774057197 0.7152996467 no 210 0.000 -0.3021304678 0.8944169891 no 320 10.000 -1.1738440767 0.0893041596 no E_tot = -89.4053655102 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 -0.0000005817 -4.6363480552 AE-NL- 210 0.000 -0.0000001830 -0.6338073505 AE-NL- 320 10.000 -0.0000030193 0.2187116379 AE-NL- total error = 0.0000037841 5.4888670437 ===================================================================== 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 -2.303215 -31.336848 AE-NL- 0 2 -2.589558 -35.232752 AE-NL- 0 3 -0.000000 -0.000000 AE-NL- 1 2 -0.286344 -3.895904 AE-NL- 1 3 2.303215 31.336848 AE-NL- 2 3 2.589558 35.232752