*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S_TM_PCC Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 30 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 0.00000010000000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.76000 local.origin.ratio 2.50000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.30000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-231.7708572513455 (Hartree) NormRD= 0.0197738170172 SCF= 2 Eeigen=-231.6007754269177 (Hartree) NormRD= 0.0126517043291 SCF= 3 Eeigen=-231.5842795319924 (Hartree) NormRD= 0.0125121524990 SCF= 4 Eeigen=-230.0980656343977 (Hartree) NormRD= 0.0034404465724 SCF= 5 Eeigen=-228.9132481490064 (Hartree) NormRD= 0.0009691691904 SCF= 6 Eeigen=-228.2351359326678 (Hartree) NormRD= 0.0004249974817 SCF= 7 Eeigen=-228.0118239053830 (Hartree) NormRD= 0.0000288012405 SCF= 8 Eeigen=-228.0156134045915 (Hartree) NormRD= 0.0000015402440 SCF= 9 Eeigen=-227.9833180889196 (Hartree) NormRD= 0.0000005615104 SCF= 10 Eeigen=-227.9950791868843 (Hartree) NormRD= 0.0000001342721 SCF= 11 Eeigen=-227.9879296330426 (Hartree) NormRD= 0.0000000381180 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -87.8560464153598 n= 2 l= 0 -7.7094397528610 n= 2 l= 1 -5.7568712406201 n= 3 l= 0 -0.6314064732007 n= 3 l= 1 -0.2632292266198 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -227.9879296330426 Ekin = 395.4000141866194 EHart = 176.8566747787693 Exc = -24.1526252125116 Eec = -945.1756832148715 Etot = Ekin + EHart + Exc + Eec Etot = -397.0716194619944 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 2 *********************************************************** ** Core electron densities for PCC ** ***********************************************************