*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co_TM_PCC Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 27 max.ocupied.N 4 total.electron 27.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 8000 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 -3.00000 log.deri.MaxE 2.00000 log.deri.num 60 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 pcc.ratio.origin 3.00000 <<< 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 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-814.1445741929825 (Hartree) NormRD= 0.0356074373524 SCF= 2 Eeigen=-813.0604225997855 (Hartree) NormRD= 0.0220308958151 SCF= 3 Eeigen=-813.0442587712856 (Hartree) NormRD= 0.0217312539122 SCF= 4 Eeigen=-811.8670304181007 (Hartree) NormRD= 0.0067055354191 SCF= 5 Eeigen=-811.1696125587578 (Hartree) NormRD= 0.0029333686622 SCF= 6 Eeigen=-811.0763495032948 (Hartree) NormRD= 0.0007362231718 SCF= 7 Eeigen=-811.2763870662354 (Hartree) NormRD= 0.0001055683156 SCF= 8 Eeigen=-811.1367815329276 (Hartree) NormRD= 0.0001713791270 SCF= 9 Eeigen=-811.2550047645341 (Hartree) NormRD= 0.0000242193594 SCF= 10 Eeigen=-811.2759206717707 (Hartree) NormRD= 0.0000085151838 SCF= 11 Eeigen=-811.2819194524733 (Hartree) NormRD= 0.0000012502633 SCF= 12 Eeigen=-811.2856845074715 (Hartree) NormRD= 0.0000001047813 SCF= 13 Eeigen=-811.2859572626340 (Hartree) NormRD= 0.0000000079514 SCF= 14 Eeigen=-811.2869300427055 (Hartree) NormRD= 0.0000000015209 SCF= 15 Eeigen=-811.2859033636200 (Hartree) NormRD= 0.0000000023680 SCF= 16 Eeigen=-811.2865005787395 (Hartree) NormRD= 0.0000000000102 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -275.8202126168480 n= 2 l= 0 -32.4735014090264 n= 2 l= 1 -28.2461597915495 n= 3 l= 0 -3.7186184236533 n= 3 l= 1 -2.4658480247507 n= 3 l= 2 -0.3799949470241 n= 4 l= 0 -0.2458271267815 n= 4 l= 1 -0.0839970259325 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -811.2865005787395 Ekin = 1375.3529985570931 EHart = 588.1553722538154 Exc = -56.4431451386987 Eec = -3288.2264904518993 Etot = Ekin + EHart + Exc + Eec Etot = -1381.1612647796894 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 110.0301446779 L=0, dif of log deris for semi local = 23.3374226977 L=1, dif of log deris for all electrons = 3.4729573142 L=1, dif of log deris for semi local = 0.0946631404 L=2, dif of log deris for all electrons = 43.4772594086 L=2, dif of log deris for semi local = 22.5264686718 *********************************************************** ** Core electron densities for PCC ** ***********************************************************