*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Li_TM Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 3 max.ocupied.N 2 total.electron 3.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.800 grid.num 6500 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.30000 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 local.type Simple local.part.vps 1 local.cutoff 2.30000 local.origin.ratio 8.00000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.08000 pcc.ratio.origin 13.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 7.00000 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= -3.8192932979789 (Hartree) NormRD= 0.0000357628556 SCF= 2 Eeigen= -3.8991609359674 (Hartree) NormRD= 0.0000003945651 SCF= 3 Eeigen= -3.8991607142948 (Hartree) NormRD= 0.0000003936791 SCF= 4 Eeigen= -3.8988292669323 (Hartree) NormRD= 0.0000001327956 SCF= 5 Eeigen= -3.8989325320725 (Hartree) NormRD= 0.0000000171583 SCF= 6 Eeigen= -3.8990896465777 (Hartree) NormRD= 0.0000000013919 SCF= 7 Eeigen= -3.8991663727792 (Hartree) NormRD= 0.0000000000914 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.9079859705564 n= 2 l= 0 -0.1155041963127 n= 2 l= 1 -0.0508846670200 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.8991663727792 Ekin = 7.2006050703981 EHart = 3.9236223066843 Exc = -1.6364263853232 Eec = -16.7972467740888 Etot = Ekin + EHart + Exc + Eec Etot = -7.3094457823296 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 1