*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca5.0 Log.print OFF <<< Calculation type >>> eq.type sch 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 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 2.00000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.20000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.18000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-401.4318406948320 (Hartree) NormRD= 0.0367275706214 SCF= 2 Eeigen=-401.0042626027221 (Hartree) NormRD= 0.0253715786378 SCF= 3 Eeigen=-400.9867497981506 (Hartree) NormRD= 0.0251930041978 SCF= 4 Eeigen=-398.5106492814523 (Hartree) NormRD= 0.0075032453491 SCF= 5 Eeigen=-397.3556389290239 (Hartree) NormRD= 0.0009300129916 SCF= 6 Eeigen=-397.1076099636723 (Hartree) NormRD= 0.0000563433911 SCF= 7 Eeigen=-396.9885705380012 (Hartree) NormRD= 0.0000022630099 SCF= 8 Eeigen=-396.9859588980406 (Hartree) NormRD= 0.0000002131411 SCF= 9 Eeigen=-396.9764023873881 (Hartree) NormRD= 0.0000000298116 SCF= 10 Eeigen=-396.9791864794228 (Hartree) NormRD= 0.0000000076569 SCF= 11 Eeigen=-396.9774319016855 (Hartree) NormRD= 0.0000000013653 SCF= 12 Eeigen=-396.9780768706958 (Hartree) NormRD= 0.0000000002692 SCF= 13 Eeigen=-396.9777691331762 (Hartree) NormRD= 0.0000000000240 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -143.7646718702361 n= 2 l= 0 -14.8079303727186 n= 2 l= 1 -12.0445974070947 n= 3 l= 0 -1.4828727453296 n= 3 l= 1 -0.8179863074076 n= 3 l= 2 0.1191594888353 n= 4 l= 0 0.1052408324597 n= 4 l= 1 0.2877251070573 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -396.9777691331762 Ekin = 674.5959057641727 EHart = 289.9595544761248 Exc = -34.3933901201095 Eec = -1605.9999410238627 Etot = Ekin + EHart + Exc + Eec Etot = -675.8378709036748 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.48204520765833 l mu 0 1 0.04733841933023 l mu 0 2 0.96263927661797 l mu 0 3 2.36908800137467 l mu 0 4 4.25379289113421 l mu 1 0 -0.81542353486148 l mu 1 1 0.29447571490883 l mu 1 2 1.40155572161587 l mu 1 3 3.00990442502469 l mu 1 4 5.06168737643574 l mu 2 0 0.12110628923945 l mu 2 1 0.70663736687970 l mu 2 2 1.92581890161536 l mu 2 3 3.70234565569936 l mu 2 4 5.93647889175291 l mu 3 0 0.74975140809749 l mu 3 1 1.77920396068949 l mu 3 2 3.22252656547018 l mu 3 3 5.17082119135882 l mu 3 4 7.61928430143863 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5