*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.485 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 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 3 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 4.30000 log.deri.RadF.calc OFF 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 11.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-86.5955528600989 (Hartree) NormRD= 0.0158310964207 SCF= 2 Eeigen=-86.6431169902144 (Hartree) NormRD= 0.0100726057462 SCF= 3 Eeigen=-86.6414078126592 (Hartree) NormRD= 0.0100147731534 SCF= 4 Eeigen=-86.3444204146050 (Hartree) NormRD= 0.0025088373109 SCF= 5 Eeigen=-86.1858323694830 (Hartree) NormRD= 0.0002868969687 SCF= 6 Eeigen=-86.1324064567932 (Hartree) NormRD= 0.0000184731690 SCF= 7 Eeigen=-86.1197340127944 (Hartree) NormRD= 0.0000007587487 SCF= 8 Eeigen=-86.1175486925797 (Hartree) NormRD= 0.0000000242852 SCF= 9 Eeigen=-86.1173753264697 (Hartree) NormRD= 0.0000000023490 SCF= 10 Eeigen=-86.1169700746165 (Hartree) NormRD= 0.0000000005655 SCF= 11 Eeigen=-86.1171415530744 (Hartree) NormRD= 0.0000000001963 SCF= 12 Eeigen=-86.1170743960731 (Hartree) NormRD= 0.0000000000014 SCF= 13 Eeigen=-86.1170733930268 (Hartree) NormRD= 0.0000000000010 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7896459183813 n= 2 l= 0 -2.0639971577276 n= 2 l= 1 -1.0519258584496 n= 3 l= 0 -0.0982320901117 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -86.1170733930268 Ekin = 161.4800464424503 EHart = 79.9468393100140 Exc = -13.5474260857597 Eec = -389.6073988658813 Etot = Ekin + EHart + Exc + Eec Etot = -161.7279391991766 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -2.06269370025160 l mu 0 1 -0.10103557610840 l mu 0 2 0.09662575193266 l mu 0 3 0.38688531512065 l mu 0 4 0.79871007036973 l mu 1 0 -1.04825926876227 l mu 1 1 -0.00965095824498 l mu 1 2 0.18345101832728 l mu 1 3 0.49604854820328 l mu 1 4 0.92872592464988 l mu 2 0 0.08190331477628 l mu 2 1 0.29423773491695 l mu 2 2 0.60848204627306 l mu 2 3 1.02157899170739 l mu 2 4 1.53557492828189 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5