*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 20 max.ocupied.N 4 total.electron 20.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.800 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 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 2.00000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.20000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.18000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 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 *************************************************** SCF= 1 Eeigen=-401.5231178240023 (Hartree) NormRD= 0.0243868601448 SCF= 2 Eeigen=-401.0923911920542 (Hartree) NormRD= 0.0166801906057 SCF= 3 Eeigen=-401.0926945515324 (Hartree) NormRD= 0.0165715348624 SCF= 4 Eeigen=-401.1381683312934 (Hartree) NormRD= 0.0041526915402 SCF= 5 Eeigen=-401.1257534144615 (Hartree) NormRD= 0.0004825267253 SCF= 6 Eeigen=-401.1207812353422 (Hartree) NormRD= 0.0000316407172 SCF= 7 Eeigen=-401.1195269854113 (Hartree) NormRD= 0.0000013136245 SCF= 8 Eeigen=-401.1199426804381 (Hartree) NormRD= 0.0000000471515 SCF= 9 Eeigen=-401.1199334770162 (Hartree) NormRD= 0.0000000017165 SCF= 10 Eeigen=-401.1200802575658 (Hartree) NormRD= 0.0000000000681 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -143.9963111743729 n= 2 l= 0 -15.0192807469264 n= 2 l= 1 -12.2552949324483 n= 3 l= 0 -1.6711500741189 n= 3 l= 1 -1.0019434268176 n= 3 l= 2 -0.0648415318462 n= 4 l= 0 -0.1415759608041 n= 4 l= 1 -0.0583387688135 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -401.1200802575658 Ekin = 673.5330110262585 EHart = 286.1825112494140 Exc = -34.2001563049228 Eec = -1601.7779295723155 Etot = Ekin + EHart + Exc + Eec Etot = -676.2625636015658 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 1.8805336005 L=0, dif of log deris for semi local = 1.7109966573 L=1, dif of log deris for all electrons = 0.0601514861 L=1, dif of log deris for semi local = 0.2243545223 L=2, dif of log deris for all electrons = 7.5235267946 L=2, dif of log deris for semi local = 5.3101707876