########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Cr 7 # norb: number of orbitals 100 2.00 - # nlm occ eigen(- means auto-generate) 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 320 3.00 - 400 0.00 - [Pseudo] 4 1.73 1.78 1.95 1.88 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [Configs] 4 # 300 2.00 - 310 6.00 - 320 3.00 - 400 0.00 - # 300 2.00 - 310 6.00 - 320 3.05 - 400 1.00 - # 300 2.00 - 310 6.00 - 320 3.95 - 400 1.50 - # 300 2.00 - 310 6.00 - 320 4.00 - 400 2.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.38 2.85 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -431.7172052488 200 2.000 -51.3356959315 210 6.000 -44.0652807497 300 2.000 -8.1809290185 0.0194497065 310 6.000 -6.1369973199 0.0308471296 320 3.000 -2.8916085927 0.0802793083 400 0.000 -2.1144078508 0.7740511151 E_tot = -2084.1032805952 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.0106740175 0.0213480349 0.2904570935 no 310 0.0225580170 0.1353481018 1.8415192030 no 320 0.1701402950 0.5104208850 6.9446844772 no Tot. error = 0.6671170217 9.0766607738 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.1809290177 0.0194497067 no 210 6.000 -6.1369973191 0.0308471300 no 320 3.000 -2.8916085920 0.0802793058 no 200 0.000 -2.1176254158 0.7676499800 no E_tot = -164.5456258006 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -431.7172052488 200 2.000 -51.3356959315 210 6.000 -44.0652807497 300 2.000 -8.1809290185 0.0194497065 310 6.000 -6.1369973199 0.0308471296 320 3.000 -2.8916085927 0.0802793083 400 0.000 -2.1144078508 0.7740511151 E_tot = -2084.1032805952 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.1809290177 0.0194497067 no 210 6.000 -6.1369973191 0.0308471300 no 320 3.000 -2.8916085920 0.0802793058 no 200 0.000 -2.1176254158 0.7676499800 no E_tot = -164.5456258006 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000007631 -0.0000002167 AE-NL- 210 6.000 -0.0000007643 -0.0000003529 AE-NL- 320 3.000 -0.0000006738 0.0000025363 AE-NL- 200 0.000 3.2175650398 6.4011350690 AE-NL- total error = 3.2175672409 6.4011381750 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -430.8209822205 200 2.000 -50.4555402886 210 6.000 -43.1836267863 300 2.000 -7.3181455227 0.0201624576 310 6.000 -5.2778632958 0.0325429735 320 3.050 -2.0530989699 0.0955701509 400 1.000 -1.4762046224 0.8152203867 E_tot = -2086.0193800433 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -7.3025160396 0.0202811389 no 210 6.000 -5.2663548412 0.0326683822 no 320 3.050 -2.0479621871 0.0954740026 no 200 1.000 -1.4744345672 0.8118571798 no E_tot = -166.4618058757 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -15.6294830914 -0.1186812675 AE-NL- 210 6.000 -11.5084546363 -0.1254086500 AE-NL- 320 3.050 -5.1367828207 0.0961483902 AE-NL- 200 1.000 -1.7700551899 3.3632069543 AE-NL- total error = 34.0447757383 3.7034452619 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -429.4171789455 200 2.000 -49.0104288646 210 6.000 -41.7421785704 300 2.000 -5.9549602670 0.0225890281 310 6.000 -3.9299105089 0.0380094175 320 3.950 -0.7739639537 0.1565949756 400 1.500 -0.6138241955 0.8831090344 E_tot = -2087.7811777396 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.9354965126 0.0225931546 no 210 6.000 -3.9179434699 0.0377493024 no 320 3.950 -0.7807944059 0.1501658443 no 200 1.500 -0.6090205970 0.8835025404 no E_tot = -168.2248836308 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -19.4637544290 -0.0041264570 AE-NL- 210 6.000 -11.9670390318 0.2601150945 AE-NL- 320 3.950 6.8304522153 6.4291313200 AE-NL- 200 1.500 -4.8035984908 -0.3935059851 AE-NL- total error = 43.0648441669 7.0868788565 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -429.0896577183 200 2.000 -48.6861761809 210 6.000 -41.4176551898 300 2.000 -5.6300843753 0.0226548516 310 6.000 -3.6052683989 0.0382502103 320 4.000 -0.4560009840 0.1685427183 400 2.000 -0.3561629414 0.8994694538 E_tot = -2088.0533162961 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.6091767692 0.0226883227 no 210 6.000 -3.5923721786 0.0380343174 no 320 4.000 -0.4622730945 0.1617930860 no 200 2.000 -0.3525735614 0.9002425144 no E_tot = -168.4952352833 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -20.9076061772 -0.0334711124 AE-NL- 210 6.000 -12.8962203105 0.2158929098 AE-NL- 320 4.000 6.2721105286 6.7496322955 AE-NL- 200 2.000 -3.5893799672 -0.7730605952 AE-NL- total error = 43.6653169836 7.7720569129 ===================================================================== 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 0.000000 0.000000 AE-NL- 0 2 -0.080627 -1.096987 AE-NL- 0 3 -1.360686 -18.513083 AE-NL- 0 4 0.426218 5.798996 AE-NL- 1 2 -0.080627 -1.096987 AE-NL- 1 3 -1.360686 -18.513083 AE-NL- 1 4 0.426218 5.798996 AE-NL- 2 3 -1.280059 -17.416096 AE-NL- 2 4 0.506845 6.895983 AE-NL- 3 4 1.786904 24.312079