########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ca # chemical symbol (max. 2 characters) 7 # norb: number of orbitals 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 0.00 -1.4 400 0.00 -0.4 # reference configuration [Pseudo] 4 1.42 1.72 1.80 1.74 opt [XC] gga [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 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [Configs] 3 # number of valence configurations # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 1.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.375 1.52 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -289.8385887013 200 2.000 -31.3156750698 210 6.000 -25.7148074256 300 2.000 -4.5402488677 0.2451344698 310 6.000 -3.1646732306 0.1688572658 320 0.000 -1.1794302844 0.3977256708 400 0.000 -1.0637395370 0.9343531344 E_tot = -1353.3710148980 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.1439005933 0.2878011866 3.9157653845 no 310 0.0065965028 0.0395790170 0.5385041891 no 320 0.1175581823 0.0000000000 0.0000000000 no Tot. error = 0.3273802036 4.4542695735 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5402488670 0.2451344725 no 210 6.000 -3.1646732300 0.1688572673 no 320 0.000 -1.1794302840 0.3977257026 no 200 0.000 -1.0640566260 0.9336119911 no E_tot = -72.0416645576 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -289.8385887013 200 2.000 -31.3156750698 210 6.000 -25.7148074256 300 2.000 -4.5402488677 0.2451344698 310 6.000 -3.1646732306 0.1688572658 320 0.000 -1.1794302844 0.3977256708 400 0.000 -1.0637395370 0.9343531344 E_tot = -1353.3710148980 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5402488670 0.2451344725 no 210 6.000 -3.1646732300 0.1688572673 no 320 0.000 -1.1794302840 0.3977257026 no 200 0.000 -1.0640566260 0.9336119911 no E_tot = -72.0416645576 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000007107 -0.0000026848 AE-NL- 210 6.000 -0.0000006422 -0.0000015467 AE-NL- 320 0.000 -0.0000004034 -0.0000317814 AE-NL- 200 0.000 0.3170889878 0.7411433233 AE-NL- total error = 0.3170907441 0.7411793362 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -289.2150111604 200 2.000 -30.6967792510 210 6.000 -25.0955167074 300 2.000 -3.9367021783 0.2475268854 310 6.000 -2.5656986553 0.1741339797 320 0.000 -0.6217550857 0.4689163339 400 1.000 -0.6564177067 0.9527194725 E_tot = -1354.2363182521 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.9359950115 0.2475885329 no 210 6.000 -2.5651352954 0.1741629349 no 320 0.000 -0.6216716958 0.4681798396 no 200 1.000 -0.6564092246 0.9522860812 no E_tot = -72.9070699769 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.7071668064 -0.0616475435 AE-NL- 210 6.000 -0.5633599025 -0.0289552063 AE-NL- 320 0.000 -0.0833899699 0.7364942427 AE-NL- 200 1.000 -0.0084821437 0.4333912636 AE-NL- total error = 1.3623988225 1.2604882561 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -288.6994447511 200 2.000 -30.1837591472 210 6.000 -24.5822686454 300 2.000 -3.4314064741 0.2484847139 310 6.000 -2.0623494583 0.1765185699 320 0.000 -0.1520955856 0.5498228077 400 2.000 -0.2758428845 0.9650703670 E_tot = -1354.6983520661 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.4305182600 0.2485709740 no 210 6.000 -2.0616699973 0.1765552091 no 320 0.000 -0.1520624089 0.5485633332 no 200 2.000 -0.2757922045 0.9647966057 no E_tot = -73.3690659042 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.8882140658 -0.0862601294 AE-NL- 210 6.000 -0.6794609233 -0.0366391122 AE-NL- 320 0.000 -0.0331767182 1.2594744929 AE-NL- 200 2.000 -0.0506799809 0.2737612843 AE-NL- total error = 1.6515316883 1.6561350187 ===================================================================== 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 -0.102065 -1.388670 AE-NL- 0 3 -0.064179 -0.873194 AE-NL- 1 2 -0.102065 -1.388670 AE-NL- 1 3 -0.064179 -0.873194 AE-NL- 2 3 0.037887 0.515476