*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca10.0 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 2.485 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 10.00000 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=-401.4338832260968 (Hartree) NormRD= 0.0451320900376 SCF= 2 Eeigen=-401.0056727818592 (Hartree) NormRD= 0.0175016411130 SCF= 3 Eeigen=-401.0052459867720 (Hartree) NormRD= 0.0174424626432 SCF= 4 Eeigen=-400.8753901309143 (Hartree) NormRD= 0.0044071245785 SCF= 5 Eeigen=-400.8052811882964 (Hartree) NormRD= 0.0005107821260 SCF= 6 Eeigen=-400.7793315363840 (Hartree) NormRD= 0.0000338629941 SCF= 7 Eeigen=-400.7713095640396 (Hartree) NormRD= 0.0000014042756 SCF= 8 Eeigen=-400.7706766290204 (Hartree) NormRD= 0.0000000496970 SCF= 9 Eeigen=-400.7702411259703 (Hartree) NormRD= 0.0000000017847 SCF= 10 Eeigen=-400.7704090575600 (Hartree) NormRD= 0.0000000000828 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -143.9664707008665 n= 2 l= 0 -15.0013750143170 n= 2 l= 1 -12.2381493205610 n= 3 l= 0 -1.6555908920285 n= 3 l= 1 -0.9861371415582 n= 3 l= 2 -0.0515821962239 n= 4 l= 0 -0.1311441582091 n= 4 l= 1 -0.0417636281997 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -400.7704090575600 Ekin = 673.6041914424567 EHart = 286.4477127549083 Exc = -34.2104914455862 Eec = -1602.0164793962922 Etot = Ekin + EHart + Exc + Eec Etot = -676.1750666445133 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.65466897718551 l mu 0 1 -0.15752714095767 l mu 0 2 0.06770060898991 l mu 0 3 0.36145514561366 l mu 0 4 0.77643488949441 l mu 1 0 -0.98339494282246 l mu 1 1 -0.04031204913695 l mu 1 2 0.16952947766539 l mu 1 3 0.50329789456788 l mu 1 4 0.96158059440222 l mu 2 0 -0.05044837593495 l mu 2 1 0.09486702870390 l mu 2 2 0.34038322660366 l mu 2 3 0.70649194806885 l mu 2 4 1.19266266860969 l mu 3 0 0.15578070089882 l mu 3 1 0.41099010208881 l mu 3 2 0.76411506328149 l mu 3 3 1.21246958365802 l mu 3 4 1.76099692458142 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5