*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn7.0 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 2.197 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 7.00000 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=-683.9545642513273 (Hartree) NormRD= 0.0299933323808 SCF= 2 Eeigen=-683.0917048868487 (Hartree) NormRD= 0.0190747283930 SCF= 3 Eeigen=-683.0686096788925 (Hartree) NormRD= 0.0188464380282 SCF= 4 Eeigen=-681.1676029018587 (Hartree) NormRD= 0.0039257264788 SCF= 5 Eeigen=-680.1302076689823 (Hartree) NormRD= 0.0018858696148 SCF= 6 Eeigen=-679.5521901551506 (Hartree) NormRD= 0.0004346817583 SCF= 7 Eeigen=-679.6843113092721 (Hartree) NormRD= 0.0000946548516 SCF= 8 Eeigen=-679.3595243650992 (Hartree) NormRD= 0.0001534427046 SCF= 9 Eeigen=-679.5053125576865 (Hartree) NormRD= 0.0000023965671 SCF= 10 Eeigen=-679.5232317198105 (Hartree) NormRD= 0.0000000525233 SCF= 11 Eeigen=-679.5249266122872 (Hartree) NormRD= 0.0000000223602 SCF= 12 Eeigen=-679.5256168031241 (Hartree) NormRD= 0.0000000078771 SCF= 13 Eeigen=-679.5233841210766 (Hartree) NormRD= 0.0000000055189 SCF= 14 Eeigen=-679.5255508148289 (Hartree) NormRD= 0.0000000080559 SCF= 15 Eeigen=-679.5244390954045 (Hartree) NormRD= 0.0000000000482 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -233.8536149179448 n= 2 l= 0 -26.8833871357164 n= 2 l= 1 -23.0795122764239 n= 3 l= 0 -3.0587148066700 n= 3 l= 1 -1.9836505927593 n= 3 l= 2 -0.2416836359331 n= 4 l= 0 -0.1728049899886 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -679.5244390954045 Ekin = 1144.6077989692517 EHart = 486.2228160980930 Exc = -49.4448083707425 Eec = -2731.1339151428178 Etot = Ekin + EHart + Exc + Eec Etot = -1149.7481084462156 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.17202911257034 l mu 0 1 0.26427302626728 l mu 0 2 0.91275776142624 l mu 0 3 1.75860329594922 l mu 0 4 2.73038505440124 l mu 1 0 -1.97600128303592 l mu 1 1 -0.01120979065241 l mu 1 2 0.41350434118696 l mu 1 3 1.11282490546107 l mu 1 4 2.07167223415070 l mu 2 0 -0.23403599319135 l mu 2 1 0.21318926751233 l mu 2 2 0.72478853149289 l mu 2 3 1.50749915026850 l mu 2 4 2.55699495784153 l mu 3 0 0.37841630498251 l mu 3 1 0.92850860687883 l mu 3 2 1.70776247321404 l mu 3 3 2.71897393039975 l mu 3 4 3.93902790320790 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5