*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ar_TM_PCC Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 18 max.ocupied.N 3 total.electron 18.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.800 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 1.00000 local.origin.ratio 1.10000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 3.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 7.50000 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=-304.2665987168148 (Hartree) NormRD= 0.0023487019793 SCF= 2 Eeigen=-303.9857570034371 (Hartree) NormRD= 0.0009217485636 SCF= 3 Eeigen=-303.9863301000011 (Hartree) NormRD= 0.0009172929375 SCF= 4 Eeigen=-304.1045178605610 (Hartree) NormRD= 0.0002392193229 SCF= 5 Eeigen=-304.1552689266812 (Hartree) NormRD= 0.0000431408313 SCF= 6 Eeigen=-304.1599874762058 (Hartree) NormRD= 0.0000066166167 SCF= 7 Eeigen=-304.1587232319954 (Hartree) NormRD= 0.0000006597882 SCF= 8 Eeigen=-304.1582909352276 (Hartree) NormRD= 0.0000000410679 SCF= 9 Eeigen=-304.1580411274858 (Hartree) NormRD= 0.0000000016137 SCF= 10 Eeigen=-304.1578524919412 (Hartree) NormRD= 0.0000000000751 SCF= 11 Eeigen=-304.1579270130841 (Hartree) NormRD= 0.0000000000093 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -113.8797866288521 n= 2 l= 0 -10.8067264873562 n= 2 l= 1 -8.4520544010842 n= 3 l= 0 -0.8834006793439 n= 3 l= 1 -0.3842955025791 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -304.1579270130841 Ekin = 524.2560425498630 EHart = 231.6866640411990 Exc = -29.2557753043357 Eec = -1253.1038479758993 Etot = Ekin + EHart + Exc + Eec Etot = -526.4169166891730 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 1.4774979677 L=0, dif of log deris for semi local = 0.0183429040 L=1, dif of log deris for all electrons = 3.1412023660 L=1, dif of log deris for semi local = 0.0000000000 *********************************************************** ** Core electron densities for PCC ** ***********************************************************