*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 6200 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 3.00000 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 0.33300 pcc.ratio.origin 11.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 4.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-86.4390663426498 (Hartree) NormRD= 0.0009326879790 SCF= 2 Eeigen=-86.4846908174562 (Hartree) NormRD= 0.0000986211266 SCF= 3 Eeigen=-86.4847584365065 (Hartree) NormRD= 0.0000982151032 SCF= 4 Eeigen=-86.5016999506937 (Hartree) NormRD= 0.0000267053793 SCF= 5 Eeigen=-86.5107517857398 (Hartree) NormRD= 0.0000048726837 SCF= 6 Eeigen=-86.5116491359251 (Hartree) NormRD= 0.0000010707618 SCF= 7 Eeigen=-86.5103608566947 (Hartree) NormRD= 0.0000001762210 SCF= 8 Eeigen=-86.5099073601098 (Hartree) NormRD= 0.0000000162658 SCF= 9 Eeigen=-86.5102169545671 (Hartree) NormRD= 0.0000000017783 SCF= 10 Eeigen=-86.5099660033793 (Hartree) NormRD= 0.0000000006033 SCF= 11 Eeigen=-86.5101824741487 (Hartree) NormRD= 0.0000000002142 SCF= 12 Eeigen=-86.5101122690640 (Hartree) NormRD= 0.0000000000004 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.8015390181251 n= 2 l= 0 -2.1078574700570 n= 2 l= 1 -1.1014139197007 n= 3 l= 0 -0.1217476381945 n= 3 l= 1 -0.0439239107968 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -86.5101122690640 Ekin = 160.7082022566610 EHart = 79.3917241346332 Exc = -13.5045472527075 Eec = -388.1745759632401 Etot = Ekin + EHart + Exc + Eec Etot = -161.5791968246535 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 20.2691328356 L=0, dif of log deris for semi local = 0.0000000000 L=1, dif of log deris for all electrons = 1.2401513170 L=1, dif of log deris for semi local = 0.9083626792