########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] O 3 100 2.00 - 200 2.00 - 210 4.00 - [Pseudo] 2 1.34 1.53 opt [Optinfo] 7.07 10 7.07 10 conmax [Configs] 2 # 200 2.00 - 210 4.20 - # 200 2.00 - 210 4.40 - [XC] gga ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -37.7974789946 200 2.000 -1.7577200781 0.2947895907 210 4.000 -0.6642891749 0.2857139816 E_tot = -149.8906033116 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 200 0.0682369826 0.1364739651 1.8568374744 no 210 0.2647237247 1.0588948988 14.4071122138 no Tot. error = 1.1953688639 16.2639496881 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7577200781 0.2947898481 no 210 4.000 -0.6642891749 0.2857139884 no E_tot = -31.1582570904 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -37.5722734697 200 2.000 -1.5594047349 0.3012391625 210 4.200 -0.4726470925 0.3042919291 E_tot = -150.0040712216 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.5587289086 0.3013447713 no 210 4.200 -0.4730662254 0.3038489771 no E_tot = -31.2717728245 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.6758263155 -0.1056087471 AE-NL- 210 4.200 0.4191328582 0.4429519527 AE-NL- total error = 1.0949591737 0.5485606997 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -37.3668994524 200 2.000 -1.3745739256 0.3069732584 210 4.400 -0.2949906190 0.3237257908 E_tot = -150.0805835101 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.3732454444 0.3071790923 no 210 4.400 -0.2954984214 0.3229401012 no E_tot = -31.3483816318 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.3284812282 -0.2058339473 AE-NL- 210 4.400 0.5078023727 0.7856895857 AE-NL- total error = 1.8362836009 0.9915235330 ===================================================================== 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 -0.047824 -0.650681 AE-NL- 0 2 -0.144343 -1.963886 AE-NL- 1 2 -0.096519 -1.313205