*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P_TM_PCC Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 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 Polynomial local.part.vps 2 local.cutoff 1.83000 local.origin.ratio 2.20000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-197.1186141940862 (Hartree) NormRD= 0.0139562264303 SCF= 2 Eeigen=-196.9998219725912 (Hartree) NormRD= 0.0085400976176 SCF= 3 Eeigen=-196.9874373222914 (Hartree) NormRD= 0.0084566054450 SCF= 4 Eeigen=-195.7278544313435 (Hartree) NormRD= 0.0023546164546 SCF= 5 Eeigen=-194.7385077102164 (Hartree) NormRD= 0.0006475366769 SCF= 6 Eeigen=-194.2063500950086 (Hartree) NormRD= 0.0002405439659 SCF= 7 Eeigen=-194.0628433470658 (Hartree) NormRD= 0.0000189179672 SCF= 8 Eeigen=-194.0674619442270 (Hartree) NormRD= 0.0000005153659 SCF= 9 Eeigen=-194.0479901179768 (Hartree) NormRD= 0.0000001907105 SCF= 10 Eeigen=-194.0539722980049 (Hartree) NormRD= 0.0000000345624 SCF= 11 Eeigen=-194.0505671452877 (Hartree) NormRD= 0.0000000113655 SCF= 12 Eeigen=-194.0521912044333 (Hartree) NormRD= 0.0000000023022 SCF= 13 Eeigen=-194.0514355975010 (Hartree) NormRD= 0.0000000003950 SCF= 14 Eeigen=-194.0517356569403 (Hartree) NormRD= 0.0000000000742 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.1207709840057 n= 2 l= 0 -6.3375074522998 n= 2 l= 1 -4.5810787794499 n= 3 l= 0 -0.5131213591844 n= 3 l= 1 -0.2074877964204 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -194.0517356569403 Ekin = 338.7919532602575 EHart = 153.2064023302592 Exc = -21.7944688530568 Eec = -810.4530611811873 Etot = Ekin + EHart + Exc + Eec Etot = -340.2491744437274 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 2 *********************************************************** ** Core electron densities for PCC ** ***********************************************************