########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Sc # element 7 # norb: number of orbitals # reference configuration 100 2.00 -135.0 200 2.00 -19.4 210 6.00 -19.4 300 2.00 -13.0 310 6.00 -6.0 320 0.00 -6.0 400 0.00 -6.0 [Pseudo] 4 1.48 1.72 1.88 1.75 opt [XC] gga [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.070 10 7.070 10 [Configs] 4 # 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 1.00 -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 1.00 -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 1.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.39 2.35 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -323.6421754490 200 2.000 -36.9537601263 210 6.000 -30.9354913352 300 2.000 -6.3053323071 0.1457789123 310 6.000 -4.7460165191 0.1035807463 320 0.000 -2.3869811760 0.1875750975 400 0.000 -1.8235683062 0.8952352720 E_tot = -1517.4946444724 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.0820180374 0.1640360749 2.2318420278 no 310 0.0090283175 0.0541699051 0.7370248950 no 320 0.1315841162 0.0000000000 0.0000000000 no Tot. error = 0.2182059800 2.9688669228 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.3053323064 0.1457789382 no 210 6.000 -4.7460165186 0.1035807475 no 320 0.000 -2.3869811756 0.1875750955 no 200 0.000 -1.8192925920 0.8954283936 no E_tot = -89.8007061107 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -323.6421754490 200 2.000 -36.9537601263 210 6.000 -30.9354913352 300 2.000 -6.3053323071 0.1457789123 310 6.000 -4.7460165191 0.1035807463 320 0.000 -2.3869811760 0.1875750975 400 0.000 -1.8235683062 0.8952352720 E_tot = -1517.4946444724 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.3053323064 0.1457789382 no 210 6.000 -4.7460165186 0.1035807475 no 320 0.000 -2.3869811756 0.1875750955 no 200 0.000 -1.8192925920 0.8954283936 no E_tot = -89.8007061107 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000006093 -0.0000259534 AE-NL- 210 6.000 -0.0000005604 -0.0000012248 AE-NL- 320 0.000 -0.0000004059 0.0000019875 AE-NL- 200 0.000 -4.2757141945 -0.1931215974 AE-NL- total error = 4.2757157701 0.1931507631 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -322.4013379748 200 2.000 -35.6452687151 210 6.000 -29.6328250274 300 2.000 -5.1264572179 0.1596600562 310 6.000 -3.5935556733 0.1228636542 320 1.000 -1.3251456153 0.2872339657 400 0.000 -1.1609090101 0.9279344461 E_tot = -1519.3333264721 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.1323813839 0.1585840002 no 210 6.000 -3.5984163964 0.1214681779 no 320 1.000 -1.3354735816 0.2775417301 no 200 0.000 -1.1561424077 0.9287643334 no E_tot = -91.6473769029 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 5.9241659834 1.0760559871 AE-NL- 210 6.000 4.8607230526 1.3954763154 AE-NL- 320 1.000 10.3279662874 9.6922355804 AE-NL- 200 0.000 -4.7666023872 -0.8298873224 AE-NL- total error = 25.8794577105 12.9936552052 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -321.7703728079 200 2.000 -35.0252971037 210 6.000 -29.0118840541 300 2.000 -4.5135144054 0.1607452148 310 6.000 -2.9830398627 0.1256792942 320 1.000 -0.7421318293 0.3338120907 400 1.000 -0.7106916802 0.9449785790 E_tot = -1520.2663729749 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5180440486 0.1598480220 no 210 6.000 -2.9868853057 0.1244141127 no 320 1.000 -0.7510324339 0.3226430757 no 200 1.000 -0.7078546372 0.9458817218 no E_tot = -92.5768190625 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 4.5296432906 0.8971927786 AE-NL- 210 6.000 3.8454429635 1.2651814997 AE-NL- 320 1.000 8.9006046350 11.1690150737 AE-NL- 200 1.000 -2.8370430374 -0.9031428398 AE-NL- total error = 20.1127339264 14.2345321918 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -321.2482992607 200 2.000 -34.5114647344 210 6.000 -28.4973078812 300 2.000 -4.0003203787 0.1607358371 310 6.000 -2.4700623956 0.1263964647 320 1.000 -0.2476388786 0.3801320168 400 2.000 -0.3051084106 0.9582247013 E_tot = -1520.7700549359 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.0040513774 0.1599799611 no 210 6.000 -2.4734103200 0.1252612446 no 320 1.000 -0.2555487179 0.3673255644 no 200 2.000 -0.3034851082 0.9590282821 no E_tot = -93.0782976133 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 3.7309987164 0.7558760340 AE-NL- 210 6.000 3.3479243980 1.1352201238 AE-NL- 320 1.000 7.9098392952 12.8064524643 AE-NL- 200 2.000 -1.6233024497 -0.8035807897 AE-NL- total error = 16.6120648592 15.5011294118 ===================================================================== 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 -7.988793 -108.693114 AE-NL- 0 3 -4.384449 -59.653502 AE-NL- 0 4 -2.181039 -29.674563 AE-NL- 1 2 -7.988793 -108.693114 AE-NL- 1 3 -4.384449 -59.653502 AE-NL- 1 4 -2.181039 -29.674563 AE-NL- 2 3 3.604343 49.039612 AE-NL- 2 4 5.807753 79.018551 AE-NL- 3 4 2.203410 29.978938