*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 2.015 grid.num 9000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.30000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.6275659241899 (Hartree) NormRD= 0.0045182915851 SCF= 2 Eeigen=-52.7406057405700 (Hartree) NormRD= 0.0019680440685 SCF= 3 Eeigen=-52.7404244644024 (Hartree) NormRD= 0.0019605180853 SCF= 4 Eeigen=-52.6931855230821 (Hartree) NormRD= 0.0005023135174 SCF= 5 Eeigen=-52.6847250768097 (Hartree) NormRD= 0.0000635406088 SCF= 6 Eeigen=-52.6786526003148 (Hartree) NormRD= 0.0000043202243 SCF= 7 Eeigen=-52.6782465731341 (Hartree) NormRD= 0.0000002096493 SCF= 8 Eeigen=-52.6771902447173 (Hartree) NormRD= 0.0000000112605 SCF= 9 Eeigen=-52.6778158049596 (Hartree) NormRD= 0.0000000048833 SCF= 10 Eeigen=-52.6772334007976 (Hartree) NormRD= 0.0000000031668 SCF= 11 Eeigen=-52.6777158877105 (Hartree) NormRD= 0.0000000023004 SCF= 12 Eeigen=-52.6773049071731 (Hartree) NormRD= 0.0000000016494 SCF= 13 Eeigen=-52.6776530813786 (Hartree) NormRD= 0.0000000011870 SCF= 14 Eeigen=-52.6773577536439 (Hartree) NormRD= 0.0000000008535 SCF= 15 Eeigen=-52.6776081848818 (Hartree) NormRD= 0.0000000006138 SCF= 16 Eeigen=-52.6774269292223 (Hartree) NormRD= 0.0000000002045 SCF= 17 Eeigen=-52.6774911477877 (Hartree) NormRD= 0.0000000000002 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.2253574387926 n= 2 l= 0 -1.0866374952853 n= 2 l= 1 -0.4107002559264 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.6774911477877 Ekin = 98.8846838175351 EHart = 49.6441586518479 Exc = -9.6370764513761 Eec = -238.1421679187000 Etot = Ekin + EHart + Exc + Eec Etot = -99.2504019006931 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.08570690840844 l mu 0 1 0.15695012684388 l mu 0 2 0.93210313837491 l mu 0 3 2.12721802926518 l mu 0 4 3.68908990818878 l mu 1 0 -0.40840321305760 l mu 1 1 0.30452338280908 l mu 1 2 1.10755064173879 l mu 1 3 2.32081890896660 l mu 1 4 3.93245576805669 l mu 2 0 0.44094076446207 l mu 2 1 1.16895234021473 l mu 2 2 2.23139690861046 l mu 2 3 3.64215292293577 l mu 2 4 5.41134987516653 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5