########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Co 8 # norb: number of orbitals 100 2.00 - # nlm occ eigen(- means auto-generate) 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 400 1.50 - 410 0.00 - 320 6.95 - [Pseudo] 3 1.86 1.86 1.98 opt [Optinfo] 7.07 10 7.07 10 7.07 10 [Configs] 4 # 400 0.10 - 410 0.00 - 320 6.90 - # 400 0.90 - 410 0.00 - 320 6.10 - # 400 1.50 - 410 0.00 - 320 6.95 - # 400 2.00 - 410 0.00 - 320 7.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.60 -1.85 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -552.7756164674 200 2.000 -65.2551140236 210 6.000 -56.7013554930 300 2.000 -7.7040054104 310 6.000 -5.1467763158 400 1.500 -0.6818338639 0.8217575552 410 0.000 -0.3359341342 0.9316377671 320 6.950 -0.9821675687 0.0795495288 E_tot = -2764.4816991790 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0071775652 0.0107663478 0.1464847755 yes 410 0.0150400228 0.0000000000 0.0000000000 yes 320 0.1436304121 0.9982313643 13.5817362962 yes Tot. error = 1.0089977121 13.7282210717 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6818338639 0.8217575773 no 210 0.000 -0.3359341342 0.9316377772 no 320 6.950 -0.9821675687 0.0795495392 no E_tot = -51.0119125879 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -553.8712187649 200 2.000 -66.3264989063 210 6.000 -57.7747977408 300 2.000 -8.7865179490 310 6.000 -6.2290533710 400 0.100 -1.5339574399 0.7586166280 410 0.000 -1.0876057256 0.8698073819 320 6.900 -2.0474613541 0.0634950554 E_tot = -2762.8711538240 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.5301413847 0.7549110212 no 210 0.000 -1.0840454429 0.8645865192 no 320 6.900 -2.0522029269 0.0629798203 no E_tot = -49.4034601929 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -3.8160552287 3.7056067556 AE-NL- 210 0.000 -3.5602827327 5.2208627028 AE-NL- 320 6.900 4.7415727649 0.5152351460 AE-NL- total error = 12.1179107264 9.4417046044 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -554.3312170402 200 2.000 -66.8408320431 210 6.000 -58.2842013142 300 2.000 -9.2237345865 310 6.000 -6.6549047495 400 0.900 -1.6647864465 0.7314011176 410 0.000 -1.1903253018 0.8478849218 320 6.100 -2.4318467827 0.0466074645 E_tot = -2762.3616027941 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.900 -1.6663127069 0.7250027640 no 210 0.000 -1.1921712437 0.8365845020 no 320 6.100 -2.4109605648 0.0492524724 no E_tot = -48.8974717926 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.900 1.5262603982 6.3983535256 AE-NL- 210 0.000 1.8459418925 11.3004197553 AE-NL- 320 6.100 -20.8862178670 -2.6450079038 AE-NL- total error = 24.2584201577 20.3437811848 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -552.7756164674 200 2.000 -65.2551140236 210 6.000 -56.7013554930 300 2.000 -7.7040054104 310 6.000 -5.1467763158 400 1.500 -0.6818338639 0.8217575552 410 0.000 -0.3359341342 0.9316377671 320 6.950 -0.9821675687 0.0795495288 E_tot = -2764.4816991790 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6818338639 0.8217575773 no 210 0.000 -0.3359341342 0.9316377772 no 320 6.950 -0.9821675687 0.0795495392 no E_tot = -51.0119125879 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 0.0000000000 -0.0000221428 AE-NL- 210 0.000 0.0000000000 -0.0000101219 AE-NL- 320 6.950 0.0000000000 -0.0000104451 AE-NL- total error = 0.0000000000 0.0000427098 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -552.4116992518 200 2.000 -64.8949921964 210 6.000 -56.3409328973 300 2.000 -7.3419862599 310 6.000 -4.7849001835 400 2.000 -0.3943167563 0.8453245140 410 0.000 -0.0960651510 0.9558509053 320 7.000 -0.6254899120 0.0860108803 E_tot = -2764.7896340302 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3946196570 0.8458405070 no 210 0.000 -0.0962798289 0.9563682011 no 320 7.000 -0.6248961761 0.0860213028 no E_tot = -51.3199266609 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.3029006483 -0.5159929954 AE-NL- 210 0.000 0.2146779243 -0.5172958250 AE-NL- 320 7.000 -0.5937359339 -0.0104225549 AE-NL- total error = 1.1113145065 1.0437113753 ===================================================================== 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 -2.092960 -28.476186 AE-NL- 0 2 -5.655590 -76.948255 AE-NL- 0 3 0.000000 0.000000 AE-NL- 0 4 -0.079222 -1.077868 AE-NL- 1 2 -3.562630 -48.472069 AE-NL- 1 3 2.092960 28.476186 AE-NL- 1 4 2.013738 27.398318 AE-NL- 2 3 5.655590 76.948255 AE-NL- 2 4 5.576368 75.870387 AE-NL- 3 4 -0.079222 -1.077868