*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< 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 0.95000 local.origin.ratio 3.80000 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 0.14000 pcc.ratio.origin 7.00000 <<< 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=-30.0636173265745 (Hartree) NormRD= 0.0017821346855 SCF= 2 Eeigen=-30.1953977829028 (Hartree) NormRD= 0.0006534087563 SCF= 3 Eeigen=-30.1951731528994 (Hartree) NormRD= 0.0006509055829 SCF= 4 Eeigen=-30.1367119447259 (Hartree) NormRD= 0.0001767975559 SCF= 5 Eeigen=-30.1129794374945 (Hartree) NormRD= 0.0000297463160 SCF= 6 Eeigen=-30.1083159630615 (Hartree) NormRD= 0.0000026808353 SCF= 7 Eeigen=-30.1056630967559 (Hartree) NormRD= 0.0000001429717 SCF= 8 Eeigen=-30.1053456714807 (Hartree) NormRD= 0.0000000054775 SCF= 9 Eeigen=-30.1051803527090 (Hartree) NormRD= 0.0000000001617 SCF= 10 Eeigen=-30.1051233356937 (Hartree) NormRD= 0.0000000000125 SCF= 11 Eeigen=-30.1051249299940 (Hartree) NormRD= 0.0000000000085 SCF= 12 Eeigen=-30.1051249435533 (Hartree) NormRD= 0.0000000000064 SCF= 13 Eeigen=-30.1051249379960 (Hartree) NormRD= 0.0000000000064 SCF= 14 Eeigen=-30.1051249324455 (Hartree) NormRD= 0.0000000000064 SCF= 15 Eeigen=-30.1051249268969 (Hartree) NormRD= 0.0000000000064 SCF= 16 Eeigen=-30.1051249213517 (Hartree) NormRD= 0.0000000000064 SCF= 17 Eeigen=-30.1051249158129 (Hartree) NormRD= 0.0000000000064 SCF= 18 Eeigen=-30.1051249102723 (Hartree) NormRD= 0.0000000000063 SCF= 19 Eeigen=-30.1051249047377 (Hartree) NormRD= 0.0000000000063 SCF= 20 Eeigen=-30.1051248992067 (Hartree) NormRD= 0.0000000000063 SCF= 21 Eeigen=-30.1051248936793 (Hartree) NormRD= 0.0000000000063 SCF= 22 Eeigen=-30.1051248881555 (Hartree) NormRD= 0.0000000000063 SCF= 23 Eeigen=-30.1051248826350 (Hartree) NormRD= 0.0000000000063 SCF= 24 Eeigen=-30.1051248771164 (Hartree) NormRD= 0.0000000000063 SCF= 25 Eeigen=-30.1051248716051 (Hartree) NormRD= 0.0000000000063 SCF= 26 Eeigen=-30.1051248660953 (Hartree) NormRD= 0.0000000000062 SCF= 27 Eeigen=-30.1051248605891 (Hartree) NormRD= 0.0000000000062 SCF= 28 Eeigen=-30.1051248550864 (Hartree) NormRD= 0.0000000000062 SCF= 29 Eeigen=-30.1051248495876 (Hartree) NormRD= 0.0000000000062 SCF= 30 Eeigen=-30.1051248440919 (Hartree) NormRD= 0.0000000000062 SCF= 31 Eeigen=-30.1051248385999 (Hartree) NormRD= 0.0000000000062 SCF= 32 Eeigen=-30.1051248331114 (Hartree) NormRD= 0.0000000000062 SCF= 33 Eeigen=-30.1051248276265 (Hartree) NormRD= 0.0000000000061 SCF= 34 Eeigen=-30.1051248221451 (Hartree) NormRD= 0.0000000000061 SCF= 35 Eeigen=-30.1051248166671 (Hartree) NormRD= 0.0000000000061 SCF= 36 Eeigen=-30.1051248111928 (Hartree) NormRD= 0.0000000000061 SCF= 37 Eeigen=-30.1051248057220 (Hartree) NormRD= 0.0000000000061 SCF= 38 Eeigen=-30.1051248002550 (Hartree) NormRD= 0.0000000000061 SCF= 39 Eeigen=-30.1051247947911 (Hartree) NormRD= 0.0000000000061 SCF= 40 Eeigen=-30.1051247893311 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -14.0107392729529 n= 2 l= 0 -0.6646121761794 n= 2 l= 1 -0.2514739636889 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -30.1051247893311 Ekin = 53.8304152470001 EHart = 25.9337904273956 Exc = -6.1609097943988 Eec = -127.6874420089408 Etot = Ekin + EHart + Exc + Eec Etot = -54.0841461289439 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.66269092296605 l mu 0 1 0.21316171507078 l mu 0 2 1.06911165880563 l mu 0 3 2.34440748013225 l mu 0 4 4.00119162576918 l mu 1 0 -0.24986511514879 l mu 1 1 0.33989474652139 l mu 1 2 1.17627134491446 l mu 1 3 2.39934224760744 l mu 1 4 3.99836801115983 l mu 2 0 0.40220332905987 l mu 2 1 1.11471183787838 l mu 2 2 2.17825292933964 l mu 2 3 3.60422701210895 l mu 2 4 5.39435271274412 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5