*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 20 max.ocupied.N 4 total.electron 20.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.398 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 3.30000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-404.2845081635135 (Hartree) NormRD= 0.8535071816389 SCF= 2 Eeigen=-403.8467829327464 (Hartree) NormRD= 0.7735456155002 SCF= 3 Eeigen=-403.8428480941269 (Hartree) NormRD= 0.7566232326384 SCF= 4 Eeigen=-403.6625792462195 (Hartree) NormRD= 0.1872580461727 SCF= 5 Eeigen=-403.4291411362134 (Hartree) NormRD= 0.0207819227203 SCF= 6 Eeigen=-403.3206950356306 (Hartree) NormRD= 0.0013352968610 SCF= 7 Eeigen=-403.2976001102664 (Hartree) NormRD= 0.0000569769911 SCF= 8 Eeigen=-403.2915368085858 (Hartree) NormRD= 0.0000019863212 SCF= 9 Eeigen=-403.2908136298083 (Hartree) NormRD= 0.0000000711095 SCF= 10 Eeigen=-403.2904903056437 (Hartree) NormRD= 0.0000000024912 SCF= 11 Eeigen=-403.2904871930641 (Hartree) NormRD= 0.0000000000938 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -144.6913615886443 n= 2 l= 0 -15.1755644321002 n= 2 l= 1 -12.2933371705777 n= 3 l= 0 -1.7079094731785 n= 3 l= 1 -1.0194825297699 n= 4 l= 0 -0.1319490015661 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -403.2904871930641 Ekin = 681.8839770913951 EHart = 286.8071005082274 Exc = -34.3358563988126 Eec = -1613.3677971349623 Etot = Ekin + EHart + Exc + Eec Etot = -679.0125759341523 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.70639676962097 l mu 0 1 -0.13322642477777 l mu 0 2 0.14031512632832 l mu 0 3 0.54096364181404 l mu 0 4 1.09964309775924 l mu 1 0 -1.01691321209809 l mu 1 1 -0.03157622906625 l mu 1 2 0.23413334617296 l mu 1 3 0.65652326490115 l mu 1 4 1.23241245022409 l mu 2 0 -0.06411321724820 l mu 2 1 0.12521769650977 l mu 2 2 0.43053836149743 l mu 2 3 0.88222303674206 l mu 2 4 1.47848348038231 l mu 3 0 0.20002003733830 l mu 3 1 0.51324895126919 l mu 3 2 0.94789086572891 l mu 3 3 1.50336253947739 l mu 3 4 2.18608460783166 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5