########################################################## # 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 2.09 2.19 2.07 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] 4 # 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 # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 9.00 -0.4 # test configuration [KBdesign] 0 # local orbital 1 # number of aug. operators au 0 1.90 -2.08 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.8280819646 0.7745419634 510 0.000 -0.4626622666 0.8951782104 420 10.000 -1.1500428456 0.1354613770 E_tot = -10625.1266296956 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0033952060 0.0000000000 0.0000000000 no 510 0.0093082730 0.0000000000 0.0000000000 no 420 0.0161719435 0.1617194355 2.2003222950 yes Tot. error = 0.1617194355 2.2003222950 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.8280819637 0.7745337008 no 210 0.000 -0.4626622661 0.8951853875 no 320 10.000 -1.1500428419 0.1356595964 no E_tot = -72.0029766158 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.8280819646 0.7657397560 510 0.000 -0.4626622666 0.8924526863 420 10.000 -1.1500428456 0.1350598503 E_tot = -10625.1266296956 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.8280819637 0.7745337008 no 210 0.000 -0.4626622661 0.8951853875 no 320 10.000 -1.1500428419 0.1356595964 no E_tot = -72.0029766158 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -0.0000009207 -8.7939447667 AE-NL- 210 0.000 -0.0000004478 -2.7327011886 AE-NL- 320 10.000 -0.0000037211 -0.5997461295 AE-NL- total error = 0.0000050895 12.1263920848 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.500 -0.8824671573 0.7511979146 510 0.000 -0.5012908193 0.8823677502 420 9.500 -1.2802836053 0.1226245863 E_tot = -10624.9469697248 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.8815139437 0.7601676107 no 210 0.000 -0.5006136712 0.8847553450 no 320 9.500 -1.2815915917 0.1226705846 no E_tot = -71.8227666853 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.500 -0.9532136641 -8.9696961284 AE-NL- 210 0.000 -0.6771480436 -2.3875948337 AE-NL- 320 9.500 1.3079864450 -0.0459983038 AE-NL- total error = 2.9383481527 11.4032892659 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3229601031 0.8170398569 510 0.000 -0.0543855763 0.9554348044 420 10.000 -0.5482854438 0.1483177154 E_tot = -10625.6958256760 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3243495202 0.8248027944 no 210 0.000 -0.0547850878 0.9572104418 no 320 10.000 -0.5515897929 0.1488265895 no E_tot = -72.5730651454 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 1.3894171227 -7.7629374798 AE-NL- 210 0.000 0.3995115249 -1.7756374420 AE-NL- 320 10.000 3.3043491061 -0.5088740655 AE-NL- total error = 5.0932777537 10.0474489874 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -1.5262060400 0.6873778199 510 0.000 -1.0542154886 0.8102879812 420 9.000 -2.1238425990 0.0999269428 E_tot = -10623.5006484141 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -1.5202171056 0.6953395718 no 210 0.000 -1.0502615602 0.8082922266 no 320 9.000 -2.1218239598 0.0993470229 no E_tot = -70.3783333536 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -5.9889344557 -7.9617519199 AE-NL- 210 0.000 -3.9539284067 1.9957546481 AE-NL- 320 9.000 -2.0186392420 0.5799199440 AE-NL- total error = 11.9615021043 10.5374265119 ===================================================================== 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 0.549960 7.482586 AE-NL- 0 3 -0.892549 -12.143757 AE-NL- 0 4 -1.338019 -18.204690 AE-NL- 1 2 0.549960 7.482587 AE-NL- 1 3 -0.892549 -12.143757 AE-NL- 1 4 -1.338019 -18.204690 AE-NL- 2 3 -1.442509 -19.626344 AE-NL- 2 4 -1.887979 -25.687276 AE-NL- 3 4 -0.445470 -6.060933