*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F5.0 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 1.946 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 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.6241700578188 (Hartree) NormRD= 0.0047080984581 SCF= 2 Eeigen=-52.7372017144742 (Hartree) NormRD= 0.0020382304285 SCF= 3 Eeigen=-52.7368594070724 (Hartree) NormRD= 0.0020298782293 SCF= 4 Eeigen=-52.6536479443658 (Hartree) NormRD= 0.0005529570912 SCF= 5 Eeigen=-52.6356037171076 (Hartree) NormRD= 0.0000836132201 SCF= 6 Eeigen=-52.6288841071575 (Hartree) NormRD= 0.0000066523589 SCF= 7 Eeigen=-52.6260332586750 (Hartree) NormRD= 0.0000003224900 SCF= 8 Eeigen=-52.6258613057721 (Hartree) NormRD= 0.0000000125514 SCF= 9 Eeigen=-52.6255595537185 (Hartree) NormRD= 0.0000000004113 SCF= 10 Eeigen=-52.6255919391147 (Hartree) NormRD= 0.0000000000475 SCF= 11 Eeigen=-52.6255690064563 (Hartree) NormRD= 0.0000000000079 SCF= 12 Eeigen=-52.6255686899889 (Hartree) NormRD= 0.0000000000076 SCF= 13 Eeigen=-52.6255686703786 (Hartree) NormRD= 0.0000000000076 SCF= 14 Eeigen=-52.6255686508101 (Hartree) NormRD= 0.0000000000076 SCF= 15 Eeigen=-52.6255686312747 (Hartree) NormRD= 0.0000000000075 SCF= 16 Eeigen=-52.6255686117815 (Hartree) NormRD= 0.0000000000075 SCF= 17 Eeigen=-52.6255685923269 (Hartree) NormRD= 0.0000000000075 SCF= 18 Eeigen=-52.6255685729111 (Hartree) NormRD= 0.0000000000075 SCF= 19 Eeigen=-52.6255685535339 (Hartree) NormRD= 0.0000000000075 SCF= 20 Eeigen=-52.6255685341956 (Hartree) NormRD= 0.0000000000074 SCF= 21 Eeigen=-52.6255685148951 (Hartree) NormRD= 0.0000000000074 SCF= 22 Eeigen=-52.6255684956339 (Hartree) NormRD= 0.0000000000074 SCF= 23 Eeigen=-52.6255684764104 (Hartree) NormRD= 0.0000000000074 SCF= 24 Eeigen=-52.6255684572255 (Hartree) NormRD= 0.0000000000074 SCF= 25 Eeigen=-52.6255684380787 (Hartree) NormRD= 0.0000000000073 SCF= 26 Eeigen=-52.6255684189702 (Hartree) NormRD= 0.0000000000073 SCF= 27 Eeigen=-52.6255683998999 (Hartree) NormRD= 0.0000000000073 SCF= 28 Eeigen=-52.6255683808705 (Hartree) NormRD= 0.0000000000073 SCF= 29 Eeigen=-52.6255683618720 (Hartree) NormRD= 0.0000000000073 SCF= 30 Eeigen=-52.6255683429148 (Hartree) NormRD= 0.0000000000072 SCF= 31 Eeigen=-52.6255683239954 (Hartree) NormRD= 0.0000000000072 SCF= 32 Eeigen=-52.6255683051138 (Hartree) NormRD= 0.0000000000072 SCF= 33 Eeigen=-52.6255682862693 (Hartree) NormRD= 0.0000000000072 SCF= 34 Eeigen=-52.6255682674631 (Hartree) NormRD= 0.0000000000072 SCF= 35 Eeigen=-52.6255682486937 (Hartree) NormRD= 0.0000000000071 SCF= 36 Eeigen=-52.6255682299613 (Hartree) NormRD= 0.0000000000071 SCF= 37 Eeigen=-52.6255682112670 (Hartree) NormRD= 0.0000000000071 SCF= 38 Eeigen=-52.6255681926093 (Hartree) NormRD= 0.0000000000071 SCF= 39 Eeigen=-52.6255681739882 (Hartree) NormRD= 0.0000000000071 SCF= 40 Eeigen=-52.6255681554048 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.2179818662179 n= 2 l= 0 -1.0815692197096 n= 2 l= 1 -0.4052931967100 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.6255681554048 Ekin = 98.9064931003601 EHart = 49.6946759719312 Exc = -9.6433705486148 Eec = -238.2048259578808 Etot = Ekin + EHart + Exc + Eec Etot = -99.2470274342043 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.08065366101655 l mu 0 1 0.22178862595229 l mu 0 2 1.19537230400099 l mu 0 3 2.66577600714490 l mu 0 4 4.56686400145319 l mu 1 0 -0.40293154943628 l mu 1 1 0.39186060282115 l mu 1 2 1.39149971861635 l mu 1 3 2.89127551046577 l mu 1 4 4.87999423708340 l mu 2 0 0.53072897316431 l mu 2 1 1.41349258076632 l mu 2 2 2.70524729116125 l mu 2 3 4.42656354602903 l mu 2 4 6.58853456958773 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5