*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C_TM_PCC_GGA Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.500 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type GR-Pulay scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 9 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 1.30000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.1885422887669 (Hartree) NormRD= 0.0004423794607 SCF= 2 Eeigen=-20.9151149656846 (Hartree) NormRD= 0.0251422133013 SCF= 3 Eeigen=-20.9152267321804 (Hartree) NormRD= 0.0250855647687 SCF= 4 Eeigen=-20.9643488109738 (Hartree) NormRD= 0.0062702202274 SCF= 5 Eeigen=-20.9909145918299 (Hartree) NormRD= 0.0007112565398 SCF= 6 Eeigen=-20.9991197399971 (Hartree) NormRD= 0.0000467560869 SCF= 7 Eeigen=-21.0015527680654 (Hartree) NormRD= 0.0000019983811 SCF= 8 Eeigen=-21.0020137680026 (Hartree) NormRD= 0.0000000640613 SCF= 9 Eeigen=-21.0020889683253 (Hartree) NormRD= 0.0000000016757 SCF= 10 Eeigen=-21.0021264482689 (Hartree) NormRD= 0.0000000000434 SCF= 11 Eeigen=-21.0020919805015 (Hartree) NormRD= 0.0000000000434 SCF= 12 Eeigen=-21.0021244517889 (Hartree) NormRD= 0.0000000000011 SCF= 13 Eeigen=-21.0021191308404 (Hartree) NormRD= 0.0000000000011 SCF= 14 Eeigen=-21.0021231850421 (Hartree) NormRD= 0.0000000000038 SCF= 15 Eeigen=-21.0020979285647 (Hartree) NormRD= 0.0000000000038 SCF= 16 Eeigen=-21.0021171820005 (Hartree) NormRD= 0.0000000000004 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.7819470807804 n= 2 l= 0 -0.5052334845155 n= 2 l= 1 -0.2138780257044 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.0021171820005 Ekin = 36.2132162798376 EHart = 17.5576274884515 Exc = -4.6957377072569 Eec = -86.5368539703585 Etot = Ekin + EHart + Exc + Eec Etot = -37.4617479093264 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 2.1534044421 L=0, dif of log deris for semi local = 0.0016088475 L=1, dif of log deris for all electrons = 5.5563909136 L=1, dif of log deris for semi local = 2.0032415325 *********************************************************** ** Core electron densities for PCC ** ***********************************************************