*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F_TM Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.000 grid.num 4000 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 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 6000.00000 rising.edge 0.50000 search.stepE 0.00010 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.6281143361491 (Hartree) NormRD= 0.0007780335800 SCF= 2 Eeigen=-52.7405451614959 (Hartree) NormRD= 0.0000187289589 SCF= 3 Eeigen=-52.7402752898859 (Hartree) NormRD= 0.0000183139183 SCF= 4 Eeigen=-52.7282337172311 (Hartree) NormRD= 0.0000048733436 SCF= 5 Eeigen=-52.7199803678183 (Hartree) NormRD= 0.0000010377197 SCF= 6 Eeigen=-52.7163630090941 (Hartree) NormRD= 0.0000003236716 SCF= 7 Eeigen=-52.7149385378300 (Hartree) NormRD= 0.0000000575642 SCF= 8 Eeigen=-52.7144179062152 (Hartree) NormRD= 0.0000000048983 SCF= 9 Eeigen=-52.7141764026391 (Hartree) NormRD= 0.0000000002865 SCF= 10 Eeigen=-52.7141895799791 (Hartree) NormRD= 0.0000000000387 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.2283500179133 n= 2 l= 0 -1.0899156618980 n= 2 l= 1 -0.4155316440713 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.7141895799791 Ekin = 98.5559199638416 EHart = 49.6049107674095 Exc = -9.6274665178808 Eec = -237.7842876369788 Etot = Ekin + EHart + Exc + Eec Etot = -99.2509234236086 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 1 *********************************************************** ** Core electron densities for PCC ** ***********************************************************