*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 9.0000 <<< 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 1.70000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.40000 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-455.0626825749392 (Hartree) NormRD= 0.0080928733329 SCF= 2 Eeigen=-454.5545136846203 (Hartree) NormRD= 0.0059699591458 SCF= 3 Eeigen=-454.5433149481545 (Hartree) NormRD= 0.0058959678116 SCF= 4 Eeigen=-453.6469325057559 (Hartree) NormRD= 0.0021727899950 SCF= 5 Eeigen=-453.1653929095585 (Hartree) NormRD= 0.0007191551142 SCF= 6 Eeigen=-453.2813200949743 (Hartree) NormRD= 0.0000236800735 SCF= 7 Eeigen=-453.3195572532891 (Hartree) NormRD= 0.0000012780178 SCF= 8 Eeigen=-453.3199344255842 (Hartree) NormRD= 0.0000000971482 SCF= 9 Eeigen=-453.3247194360185 (Hartree) NormRD= 0.0000000073387 SCF= 10 Eeigen=-453.3227907963780 (Hartree) NormRD= 0.0000000054746 SCF= 11 Eeigen=-453.3244114520551 (Hartree) NormRD= 0.0000000023654 SCF= 12 Eeigen=-453.3233062547626 (Hartree) NormRD= 0.0000000006380 SCF= 13 Eeigen=-453.3239854977371 (Hartree) NormRD= 0.0000000006253 SCF= 14 Eeigen=-453.3235692008915 (Hartree) NormRD= 0.0000000000102 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -160.3579847376315 n= 2 l= 0 -17.2766345167848 n= 2 l= 1 -14.3055558769354 n= 3 l= 0 -2.0365936243837 n= 3 l= 1 -1.2861877169644 n= 3 l= 2 -0.1698887609559 n= 4 l= 0 -0.1827537910410 n= 4 l= 1 -0.0780393278957 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -453.3235692008915 Ekin = 756.1043103417038 EHart = 317.9824479395621 Exc = -36.8885602566014 Eec = -1796.5889393018704 Etot = Ekin + EHart + Exc + Eec Etot = -759.3907412772058 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 222.5996898228 L=0, dif of log deris for semi local = 0.7357048195 L=1, dif of log deris for all electrons = 0.1413494603 L=1, dif of log deris for semi local = 0.0246367602 L=2, dif of log deris for all electrons = 3.2695380795 L=2, dif of log deris for semi local = 9.4215623306