########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] C 3 100 2.00 - 200 2.00 - 210 2.00 - [Pseudo] 2 0.84 1.29 opt [Optinfo] 7.07 10 7.07 10 conmax [Configs] 1 # 200 2.00 - 210 2.00 - [XC] gga ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -20.0842315999 200 2.000 -1.0098131287 0.8850014205 210 2.000 -0.3887303737 0.6430113067 E_tot = -75.4965625541 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 200 0.5283130775 1.0566261551 14.3762441407 no 210 0.4618598969 0.9237197939 12.5679467717 no Tot. error = 1.9803459490 26.9441909124 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.0098131287 0.8850026164 no 210 2.000 -0.3887303737 0.6430113110 no E_tot = -10.7135273258 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -20.0842315999 200 2.000 -1.0098131287 0.8850014205 210 2.000 -0.3887303737 0.6430113067 E_tot = -75.4965625541 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.0098131287 0.8850026164 no 210 2.000 -0.3887303737 0.6430113110 no E_tot = -10.7135273258 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0000000000 -0.0011959328 AE-NL- 210 2.000 0.0000000000 -0.0000042430 AE-NL- total error = 0.0000000000 0.0012001759 ===================================================================== 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