*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.000 grid.num 4000 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 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 3.00000 log.deri.num 50 log.deri.R 2.00000 <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 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=-52.6281141733497 (Hartree) NormRD= 0.0007780310422 SCF= 2 Eeigen=-52.7411922877661 (Hartree) NormRD= 0.0000199725863 SCF= 3 Eeigen=-52.7411366981811 (Hartree) NormRD= 0.0000198832021 SCF= 4 Eeigen=-52.7287442427202 (Hartree) NormRD= 0.0000053011773 SCF= 5 Eeigen=-52.7201984381860 (Hartree) NormRD= 0.0000010940262 SCF= 6 Eeigen=-52.7164604166129 (Hartree) NormRD= 0.0000003372914 SCF= 7 Eeigen=-52.7149732032954 (Hartree) NormRD= 0.0000000674657 SCF= 8 Eeigen=-52.7148119432808 (Hartree) NormRD= 0.0000000082727 SCF= 9 Eeigen=-52.7140697388733 (Hartree) NormRD= 0.0000000018361 SCF= 10 Eeigen=-52.7143055688526 (Hartree) NormRD= 0.0000000008379 SCF= 11 Eeigen=-52.7140390594411 (Hartree) NormRD= 0.0000000006732 SCF= 12 Eeigen=-52.7142267992124 (Hartree) NormRD= 0.0000000002209 SCF= 13 Eeigen=-52.7141532867300 (Hartree) NormRD= 0.0000000000008 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.2283430037617 n= 2 l= 0 -1.0899124544643 n= 2 l= 1 -0.4155284740556 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.7141532867300 Ekin = 98.5559377331191 EHart = 49.6049398919332 Exc = -9.6274684765721 Eec = -237.7843241537271 Etot = Ekin + EHart + Exc + Eec Etot = -99.2509150052469 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 10.0371261021 L=0, dif of log deris for semi local = 0.1185657312 L=1, dif of log deris for all electrons = 16.0391201347 L=1, dif of log deris for semi local = 0.3321366432