########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ag 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 0.00 -0.1 # reference configuration 510 0.00 -0.1 420 10.0 -1.4 # reference configuration [Pseudo] 3 2.15 2.22 2.15 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 1.00 -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 1.80 -2.28 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.8280819646 0.7401654264 510 0.000 -0.4626622666 0.8890969475 420 10.000 -1.1500428456 0.1174383527 E_tot = -10625.1266296956 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0061235386 0.0000000000 0.0000000000 no 510 0.0122580132 0.0000000000 0.0000000000 no 420 0.0092354902 0.0923549022 1.2565623282 yes Tot. error = 0.0923549022 1.2565623282 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.8280819638 0.7401553911 no 210 0.000 -0.4626622662 0.8891047389 no 320 10.000 -1.1500428426 0.1176367087 no E_tot = -71.7677662384 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.8280819646 0.7402904096 510 0.000 -0.4626622666 0.8879315590 420 10.000 -1.1500428456 0.1174703168 E_tot = -10625.1266296956 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.8280819638 0.7401553911 no 210 0.000 -0.4626622662 0.8891047389 no 320 10.000 -1.1500428426 0.1176367087 no E_tot = -71.7677662384 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -0.0000007619 0.1350185539 AE-NL- 210 0.000 -0.0000003762 -1.1731799742 AE-NL- 320 10.000 -0.0000029793 -0.1663918953 AE-NL- total error = 0.0000041174 1.4745904234 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.500 -0.8824671573 0.7246653602 510 0.000 -0.5012908193 0.8774929597 420 9.500 -1.2802836053 0.1058108481 E_tot = -10624.9469697248 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.8820797425 0.7242333015 no 210 0.000 -0.5007815264 0.8781012458 no 320 9.500 -1.2837721865 0.1057294710 no E_tot = -71.5871436399 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.500 -0.3874148814 0.4320586314 AE-NL- 210 0.000 -0.5092929193 -0.6082861605 AE-NL- 320 9.500 3.4885812047 0.0813770616 AE-NL- total error = 4.3852890054 1.1217218535 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3229601031 0.7964523200 510 0.000 -0.0543855763 0.9534750911 420 10.000 -0.5482854438 0.1305107945 E_tot = -10625.6958256760 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3242979789 0.7968581551 no 210 0.000 -0.0548000977 0.9545527985 no 320 10.000 -0.5507848662 0.1305961688 no E_tot = -72.3378043436 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 1.3378758266 -0.4058350995 AE-NL- 210 0.000 0.4145214292 -1.0777074720 AE-NL- 320 10.000 2.4994224651 -0.0853742208 AE-NL- total error = 4.2518197209 1.5689167924 ===================================================================== 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 0.962628 13.097223 AE-NL- 0 3 -0.842125 -11.457699 AE-NL- 1 2 0.962628 13.097223 AE-NL- 1 3 -0.842125 -11.457698 AE-NL- 2 3 -1.804753 -24.554922