*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O_TM_PCC Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.500 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.part.vps 1 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 2 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-40.5008572114271 (Hartree) NormRD= 0.0008833264348 SCF= 2 Eeigen=-40.6283158962523 (Hartree) NormRD= 0.0002057367621 SCF= 3 Eeigen=-40.6289169716298 (Hartree) NormRD= 0.0002015305427 SCF= 4 Eeigen=-40.6578683235131 (Hartree) NormRD= 0.0000579082843 SCF= 5 Eeigen=-40.6676217865244 (Hartree) NormRD= 0.0000146385673 SCF= 6 Eeigen=-40.6649535178292 (Hartree) NormRD= 0.0000020032912 SCF= 7 Eeigen=-40.6636403461500 (Hartree) NormRD= 0.0000001466466 SCF= 8 Eeigen=-40.6632887764839 (Hartree) NormRD= 0.0000000068536 SCF= 9 Eeigen=-40.6631718853886 (Hartree) NormRD= 0.0000000002244 SCF= 10 Eeigen=-40.6631714411646 (Hartree) NormRD= 0.0000000000096 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.7808902542460 n= 2 l= 0 -0.8733502729232 n= 2 l= 1 -0.3386725967065 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.6631714411646 Ekin = 74.0406258947240 EHart = 36.3597488165586 Exc = -7.7698463602873 Eec = -177.1825373988599 Etot = Ekin + EHart + Exc + Eec Etot = -74.5520090478647 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 1 *********************************************************** ** Core electron densities for PCC ** ***********************************************************