*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B_TM_PCC Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 5 max.ocupied.N 2 total.electron 5.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.600 grid.num 8000 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 2 local.type Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 5.00000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.50000 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=-13.8538662682028 (Hartree) NormRD= 0.0001567308186 SCF= 2 Eeigen=-13.9698675118387 (Hartree) NormRD= 0.0000018101145 SCF= 3 Eeigen=-13.9698697625424 (Hartree) NormRD= 0.0000018061667 SCF= 4 Eeigen=-13.9708996057093 (Hartree) NormRD= 0.0000004615142 SCF= 5 Eeigen=-13.9710739437636 (Hartree) NormRD= 0.0000000619732 SCF= 6 Eeigen=-13.9709310812148 (Hartree) NormRD= 0.0000000050211 SCF= 7 Eeigen=-13.9708924517286 (Hartree) NormRD= 0.0000000002453 SCF= 8 Eeigen=-13.9708841228707 (Hartree) NormRD= 0.0000000000103 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.5709603602898 n= 2 l= 0 -0.3458684190516 n= 2 l= 1 -0.1372265641880 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.9708841228707 Ekin = 24.1403424703513 EHart = 11.5067471971023 Exc = -3.5243702386694 Eec = -56.4867607244066 Etot = Ekin + EHart + Exc + Eec Etot = -24.3640412956224 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 1 *********************************************************** ** Core electron densities for PCC ** ***********************************************************