########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Sr 10 100 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 -0.4 # reference configuration 420 0.00 -1.4 # reference configuration 500 0.00 -1.4 # reference configuration [Pseudo] 4 1.72 1.76 1.83 1.76 opt [XC] gga [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [Configs] 3 # number of valence configurations # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 0.00 -0.4 # test configuration 500 0.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 0.00 -0.4 # test configuration 500 1.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 0.00 -0.4 # test configuration 500 2.00 -0.4 # test configuration [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.43 1.99 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1148.4890340553 200 2.000 -154.1992514302 210 6.000 -140.5761930392 300 2.000 -24.6371637055 310 6.000 -19.6515657413 320 10.000 -10.6303719995 400 2.000 -3.9119423242 0.2223608282 410 6.000 -2.6792001972 0.3195039117 420 0.000 -0.9965425761 0.6809955158 500 0.000 -0.9824002693 0.9348732414 E_tot = -6264.6758762283 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0272216836 0.0544433671 0.7407455645 no 410 0.0182868988 0.1097213930 1.4928473288 no 420 0.0071211525 0.0000000000 0.0000000000 no Tot. error = 0.1641647601 2.2335928933 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.9119423236 0.2223608312 no 210 6.000 -2.6792001968 0.3195039148 no 320 0.000 -0.9965425759 0.6809955189 no 200 0.000 -0.9846084850 0.9335454512 no E_tot = -59.6093492408 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1148.4890340553 200 2.000 -154.1992514302 210 6.000 -140.5761930392 300 2.000 -24.6371637055 310 6.000 -19.6515657413 320 10.000 -10.6303719995 400 2.000 -3.9119423242 0.2223608282 410 6.000 -2.6792001972 0.3195039117 420 0.000 -0.9965425761 0.6809955158 500 0.000 -0.9824002693 0.9348732414 E_tot = -6264.6758762283 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.9119423236 0.2223608312 no 210 6.000 -2.6792001968 0.3195039148 no 320 0.000 -0.9965425759 0.6809955189 no 200 0.000 -0.9846084850 0.9335454512 no E_tot = -59.6093492408 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000005233 -0.0000029229 AE-NL- 210 6.000 -0.0000004389 -0.0000031420 AE-NL- 320 0.000 -0.0000002051 -0.0000031449 AE-NL- 200 0.000 2.2082156979 1.3277902741 AE-NL- total error = 2.2082168652 1.3277994840 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1147.9307875456 200 2.000 -153.6426861690 210 6.000 -140.0195196592 300 2.000 -24.0823429240 310 6.000 -19.0968013290 320 10.000 -10.0757202091 400 2.000 -3.3690293459 0.2249145236 410 6.000 -2.1421909640 0.3262452961 420 0.000 -0.5198389199 0.7417755683 500 1.000 -0.6045033269 0.9513377838 E_tot = -6265.4723190099 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3677027125 0.2249687970 no 210 6.000 -2.1410282331 0.3263243583 no 320 0.000 -0.5191197880 0.7419967636 no 200 1.000 -0.6053803151 0.9503818064 no E_tot = -60.4072337454 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.3266333217 -0.0542733673 AE-NL- 210 6.000 -1.1627309180 -0.0790621458 AE-NL- 320 0.000 -0.7191318961 -0.2211952819 AE-NL- 200 1.000 0.8769882375 0.9559773778 AE-NL- total error = 4.0854843732 1.3105081728 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1147.4644872941 200 2.000 -153.1772801506 210 6.000 -139.5540483147 300 2.000 -23.6178662335 310 6.000 -18.6323527512 320 10.000 -9.6113330402 400 2.000 -2.9103895824 0.2259341062 410 6.000 -1.6861228223 0.3293595374 420 0.000 -0.1141279329 0.8065369601 500 2.000 -0.2556647164 0.9634795467 E_tot = -6265.8987858680 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.9082919367 0.2260107324 no 210 6.000 -1.6842651732 0.3294758176 no 320 0.000 -0.1131114674 0.8071288822 no 200 2.000 -0.2558966135 0.9627975804 no E_tot = -60.8341966700 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -2.0976457766 -0.0766261937 AE-NL- 210 6.000 -1.8576490756 -0.1162801789 AE-NL- 320 0.000 -1.0164655673 -0.5919221213 AE-NL- 200 2.000 0.2318971236 0.6819662600 AE-NL- total error = 5.2036575430 1.4667947540 ===================================================================== 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 -1.441723 -19.615649 AE-NL- 0 3 -1.937789 -26.364982 AE-NL- 1 2 -1.441723 -19.615649 AE-NL- 1 3 -1.937789 -26.364982 AE-NL- 2 3 -0.496067 -6.749332