*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F3.5 Log.print OFF <<< Calculation type >>> calc.type PAO 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 1.705 grid.num 6500 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 3.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00010 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.4860146279250 (Hartree) NormRD= 0.0123096743810 SCF= 2 Eeigen=-52.5916006489769 (Hartree) NormRD= 0.0091731828615 SCF= 3 Eeigen=-52.5634943973654 (Hartree) NormRD= 0.0084078394670 SCF= 4 Eeigen=-52.2393869786296 (Hartree) NormRD= 0.0021209952342 SCF= 5 Eeigen=-51.9938247091238 (Hartree) NormRD= 0.0003914207785 SCF= 6 Eeigen=-51.8626552904172 (Hartree) NormRD= 0.0001580162764 SCF= 7 Eeigen=-51.7851085986061 (Hartree) NormRD= 0.0000362168720 SCF= 8 Eeigen=-51.7781745217022 (Hartree) NormRD= 0.0000006614929 SCF= 9 Eeigen=-51.7669611384923 (Hartree) NormRD= 0.0000004739085 SCF= 10 Eeigen=-51.7708603042892 (Hartree) NormRD= 0.0000001316598 SCF= 11 Eeigen=-51.7679084034345 (Hartree) NormRD= 0.0000000524311 SCF= 12 Eeigen=-51.7696089539163 (Hartree) NormRD= 0.0000000193162 SCF= 13 Eeigen=-51.7685474637719 (Hartree) NormRD= 0.0000000072688 SCF= 14 Eeigen=-51.7691933958393 (Hartree) NormRD= 0.0000000027215 SCF= 15 Eeigen=-51.7687971905646 (Hartree) NormRD= 0.0000000010203 SCF= 16 Eeigen=-51.7690396034224 (Hartree) NormRD= 0.0000000003824 SCF= 17 Eeigen=-51.7688911667154 (Hartree) NormRD= 0.0000000001433 SCF= 18 Eeigen=-51.7689259132985 (Hartree) NormRD= 0.0000000000211 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.0823130168068 n= 2 l= 0 -1.0027938273861 n= 2 l= 1 -0.3197424449825 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -51.7689259132985 Ekin = 99.0890269132402 EHart = 50.4345359019997 Exc = -9.7352593212136 Eec = -238.8894098163851 Etot = Ekin + EHart + Exc + Eec Etot = -99.1011063223588 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.00248735378009 l mu 0 1 0.77133099221672 l mu 0 2 2.95034279514619 l mu 0 3 6.00212661408372 l mu 0 4 9.96136920481495 l mu 1 0 -0.32365473514963 l mu 1 1 1.06404522685182 l mu 1 2 3.40443137438928 l mu 1 3 6.88775746168376 l mu 1 4 11.27031691869097 l mu 2 0 1.09817045730622 l mu 2 1 2.96206288754861 l mu 2 2 5.67396313984155 l mu 2 3 9.51407362598903 l mu 2 4 14.11403813184820 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5