*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -215.4121465560232 -215.4121465560232 n= 2 l= 0 -24.4427789193453 -24.4427789193453 n= 2 l= 1 -20.4863943640906 -20.8034343663980 n= 3 l= 0 -2.7010859722997 -2.7010859722997 n= 3 l= 1 -1.6610477983685 -1.6988866937677 n= 3 l= 2 -0.1113335244427 -0.1141722149467 n= 4 l= 0 -0.1550182707309 -0.1550182707309 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -619.7800951824153 Ekin = 1058.2570100471971 EHart = 444.5173246062541 Exc = -46.5937527478758 Eec = -2505.4059462917853 Etot = Ekin + EHart + Exc + Eec Etot = -1049.2253643862100 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 211.0471685622 211.0471685622 L=0, dif of log deris for semi local = 278.6682289982 278.6682289982 L=1, dif of log deris for all electrons = 67.0353547482 90.8629985262 L=1, dif of log deris for semi local = 1.7403124714 2.6939144190 L=2, dif of log deris for all electrons = 171.8218924375 209.3654834222 L=2, dif of log deris for semi local = 5.1703406476 1.4724162228 L=3, dif of log deris for all electrons = 0.0000337611 0.0000330602 L=3, dif of log deris for semi local = 0.0000355719 0.0000355286 *********************************************************** ** Core electron densities for PCC ** ***********************************************************