########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] H 1 100 1.00 - [Pseudo] 1 0.77 opt [Optinfo] 7.07 10 conmax [Configs] 1 # 100 1.00 - [XC] gga ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 1.000 -0.4772099816 0.8190214315 E_tot = -0.9178618211 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 100 0.9621306331 0.9621306331 13.0905569673 no Tot. error = 0.9621306331 13.0905569673 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.4772099816 0.8190245728 no E_tot = -0.9175302226 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 1.000 -0.4772099816 0.8190214315 E_tot = -0.9178618211 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.4772099816 0.8190245728 no E_tot = -0.9175302226 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 0.0000000000 -0.0031412765 AE-NL- total error = 0.0000000000 0.0031412765 ===================================================================== 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