*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 6000 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.60000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.90000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.30000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-683.9414611799314 (Hartree) NormRD= 0.0326966982276 SCF= 2 Eeigen=-683.0788345833165 (Hartree) NormRD= 0.0209154861331 SCF= 3 Eeigen=-683.0532224692035 (Hartree) NormRD= 0.0206023655844 SCF= 4 Eeigen=-681.3561749450183 (Hartree) NormRD= 0.0059964457422 SCF= 5 Eeigen=-680.0083638243458 (Hartree) NormRD= 0.0023547570841 SCF= 6 Eeigen=-679.1478156557841 (Hartree) NormRD= 0.0011024486130 SCF= 7 Eeigen=-678.9962156097085 (Hartree) NormRD= 0.0001104223399 SCF= 8 Eeigen=-678.7115812749578 (Hartree) NormRD= 0.0000936034778 SCF= 9 Eeigen=-679.0003661209374 (Hartree) NormRD= 0.0001505781077 SCF= 10 Eeigen=-678.8576338303257 (Hartree) NormRD= 0.0000027846167 SCF= 11 Eeigen=-678.8376882562944 (Hartree) NormRD= 0.0000000407308 SCF= 12 Eeigen=-678.8351874716010 (Hartree) NormRD= 0.0000000012680 SCF= 13 Eeigen=-678.8352142191782 (Hartree) NormRD= 0.0000000012291 SCF= 14 Eeigen=-678.8347034599154 (Hartree) NormRD= 0.0000000002008 SCF= 15 Eeigen=-678.8346807123796 (Hartree) NormRD= 0.0000000000505 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -233.8219687766404 n= 2 l= 0 -26.8555249761779 n= 2 l= 1 -23.0516690873524 n= 3 l= 0 -3.0315458957094 n= 3 l= 1 -1.9564832417725 n= 3 l= 2 -0.2160155669716 n= 4 l= 0 -0.1438048028586 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -678.8346807123796 Ekin = 1144.7655465973592 EHart = 486.8729102034142 Exc = -49.4731731709643 Eec = -2731.8650270489761 Etot = Ekin + EHart + Exc + Eec Etot = -1149.6997434191669 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.14288026133495 l mu 0 1 0.45595031368070 l mu 0 2 1.35902612268769 l mu 0 3 2.45196765821327 l mu 0 4 3.72675253423747 l mu 1 0 -1.94883660346779 l mu 1 1 0.03643049809894 l mu 1 2 0.65167256949645 l mu 1 3 1.65207937015108 l mu 1 4 3.00105758875674 l mu 2 0 -0.20841136299976 l mu 2 1 0.32224499956287 l mu 2 2 1.05967584365140 l mu 2 3 2.18014249729845 l mu 2 4 3.66701387231783 l mu 3 0 0.52473360203205 l mu 3 1 1.29098590570776 l mu 3 2 2.37789748508533 l mu 3 3 3.76353688757638 l mu 3 4 5.39571927794618 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5