########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] N 3 100 2.00 - 200 2.00 - 210 3.00 - [Pseudo] 2 1.35 1.54 opt [Optinfo] 7.07 10 7.07 10 conmax [Configs] 2 # 200 2.00 - 210 3.20 - # 200 2.00 - 210 3.40 - [XC] gga ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -28.2586684560 200 2.000 -1.3639811397 0.4140772432 210 3.000 -0.5214789334 0.3881214805 E_tot = -108.8421734997 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 200 0.0646906025 0.1293812049 1.7603347982 no 210 0.1068978313 0.3206934940 4.3632915404 no Tot. error = 0.4500746989 6.1236263386 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.3639811397 0.4140772123 no 210 3.000 -0.5214789334 0.3881214248 no E_tot = -19.2036988788 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -28.0610627961 200 2.000 -1.1912637406 0.4215379587 210 3.200 -0.3555038967 0.4098118225 E_tot = -108.9296513748 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.1909460068 0.4216095582 no 210 3.200 -0.3556965423 0.4094681246 no E_tot = -19.2911994608 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.3177337593 -0.0715995181 AE-NL- 210 3.200 0.1926456266 0.3436979039 AE-NL- total error = 0.5103793859 0.4152974220 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -27.8833945851 200 2.000 -1.0319089151 0.4279981223 210 3.400 -0.2033635728 0.4322179402 E_tot = -108.9852871087 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.0312861056 0.4281370662 no 210 3.400 -0.2035711210 0.4316316908 no E_tot = -19.3468776607 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.6228094984 -0.1389439222 AE-NL- 210 3.400 0.2075482333 0.5862494817 AE-NL- total error = 0.8303577317 0.7251934040 ===================================================================== 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 -0.022707 -0.308943 AE-NL- 0 2 -0.065173 -0.886723 AE-NL- 1 2 -0.042466 -0.577779