########################################################## # 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 1.14 1.63 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 0.3288388668 210 5.000 -0.8174474655 0.1753265791 E_tot = -199.3016598100 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 200 0.4904625466 0.9809250933 13.3462706338 no 210 0.2098093498 1.0490467491 14.2731202588 no Tot. error = 2.0299718423 27.6193908926 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.1917395356 0.3288388822 no 210 5.000 -0.8174474655 0.1753272340 no E_tot = -46.6309807881 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -48.4512120504 200 2.000 -1.9682168518 0.3343512112 210 5.200 -0.6006377373 0.1902703195 E_tot = -199.4432382886 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.9666374891 0.3344471369 no 210 5.200 -0.6012726020 0.1897184492 no E_tot = -46.7726334917 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.5793627265 -0.0959256709 AE-NL- 210 5.200 0.6348647124 0.5518703541 AE-NL- total error = 2.2142274389 0.6477960250 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -48.2186545888 200 2.000 -1.7583234050 0.3392851610 210 5.400 -0.3979793590 0.2062851089 E_tot = -199.5428455490 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7552023780 0.3394868767 no 210 5.400 -0.3986902875 0.2052726598 no E_tot = -46.8723817092 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -3.1210269288 -0.2017156880 AE-NL- 210 5.400 0.7109285716 1.0124491284 AE-NL- total error = 3.8319555004 1.2141648164 ===================================================================== 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 -0.074225 -1.009883 AE-NL- 0 2 -0.215182 -2.927703 AE-NL- 1 2 -0.140957 -1.917820