*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr_TM_PCC Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 7000 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 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 log.deri.R 2.70000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< 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=-619.6616746325445 (Hartree) NormRD= 0.0510253511301 SCF= 2 Eeigen=-618.8919874437383 (Hartree) NormRD= 0.0577821752128 SCF= 3 Eeigen=-618.8824341276378 (Hartree) NormRD= 0.0574554816440 SCF= 4 Eeigen=-617.1685893227100 (Hartree) NormRD= 0.0301426269977 SCF= 5 Eeigen=-615.5448313460386 (Hartree) NormRD= 0.0154518181932 SCF= 6 Eeigen=-616.8051002147520 (Hartree) NormRD= 0.0027666328487 SCF= 7 Eeigen=-615.0849353843253 (Hartree) NormRD= 0.0098934627389 SCF= 8 Eeigen=-615.8772579272852 (Hartree) NormRD= 0.0010119078895 SCF= 9 Eeigen=-616.1478763597457 (Hartree) NormRD= 0.0000858145191 SCF= 10 Eeigen=-616.2267699251615 (Hartree) NormRD= 0.0000077473729 SCF= 11 Eeigen=-616.2458381995851 (Hartree) NormRD= 0.0000014960723 SCF= 12 Eeigen=-616.2500887084641 (Hartree) NormRD= 0.0000005137087 SCF= 13 Eeigen=-616.2512644033184 (Hartree) NormRD= 0.0000001345881 SCF= 14 Eeigen=-616.2527692912681 (Hartree) NormRD= 0.0000000163797 SCF= 15 Eeigen=-616.2527408992215 (Hartree) NormRD= 0.0000000028988 SCF= 16 Eeigen=-616.2539649804554 (Hartree) NormRD= 0.0000000029393 SCF= 17 Eeigen=-616.2529961916215 (Hartree) NormRD= 0.0000000008384 SCF= 18 Eeigen=-616.2537352270331 (Hartree) NormRD= 0.0000000009869 SCF= 19 Eeigen=-616.2533618239819 (Hartree) NormRD= 0.0000000000044 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -214.0600596536423 n= 2 l= 0 -24.1694888789799 n= 2 l= 1 -20.5789035463929 n= 3 l= 0 -2.6782396719630 n= 3 l= 1 -1.6916461506327 n= 3 l= 2 -0.1403402181682 n= 4 l= 0 -0.1697392275804 n= 4 l= 1 -0.0558330560536 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -616.2533618239819 Ekin = 1038.5397565365249 EHart = 441.7782049620686 Exc = -46.2417704062469 Eec = -2477.1516418838369 Etot = Ekin + EHart + Exc + Eec Etot = -1043.0754507914903 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 715.0910318053 L=0, dif of log deris for semi local = 17.2450117067 L=1, dif of log deris for all electrons = 65.6141080581 L=1, dif of log deris for semi local = 46.4229139213 L=2, dif of log deris for all electrons = 13.8833700419 L=2, dif of log deris for semi local = 0.5816571995 *********************************************************** ** Core electron densities for PCC ** ***********************************************************