########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] F 3 100 2.00 - 200 2.00 - 210 5.00 - [Pseudo] 2 1.5 1.8 opt [Optinfo] 7.07 10 7.07 10 conmax [Configs] 2 # 200 2.00 - 210 5.20 - # 200 2.00 - 210 5.40 - [XC] gga ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -48.7035746072 200 2.000 -2.1917395356 0.1355257206 210 5.000 -0.8174474655 0.1297494088 E_tot = -199.3016598100 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 200 0.0147082843 0.0294165687 0.4002359502 no 210 0.0300307548 0.1501537740 2.0429622190 no Tot. error = 0.1795703427 2.4431981692 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.1917395356 0.1355252785 no 210 5.000 -0.8174474655 0.1297494008 no E_tot = -46.3492819207 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -48.4512120504 200 2.000 -1.9682168518 0.1401814865 210 5.200 -0.6006377373 0.1434716167 E_tot = -199.4432382886 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.9665055561 0.1402399113 no 210 5.200 -0.6016589973 0.1428834478 no E_tot = -46.4909763438 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.7112956976 -0.0584248205 AE-NL- 210 5.200 1.0212599641 0.5881689115 AE-NL- total error = 2.7325556617 0.6465937320 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -48.2186545888 200 2.000 -1.7583234050 0.1444658256 210 5.400 -0.3979793590 0.1584977148 E_tot = -199.5428455490 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7548416896 0.1446005797 no 210 5.400 -0.3992396457 0.1573941225 no E_tot = -46.5908217649 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -3.4817153761 -0.1347540969 AE-NL- 210 5.400 1.2602866941 1.1035922609 AE-NL- total error = 4.7420020702 1.2383463578 ===================================================================== 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 -0.115945 -1.577506 AE-NL- 0 2 -0.354105 -4.817849 AE-NL- 1 2 -0.238161 -3.240343