*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS 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 3.000 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 1.60000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF <<< 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 8.00000 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=-691.1554137728938 (Hartree) NormRD= 3.3345192368577 SCF= 2 Eeigen=-690.2660228671360 (Hartree) NormRD= 3.1149771213665 SCF= 3 Eeigen=-690.1194089502715 (Hartree) NormRD= 3.0135153113399 SCF= 4 Eeigen=-687.7418103944677 (Hartree) NormRD= 0.6460260796026 SCF= 5 Eeigen=-687.4745572371411 (Hartree) NormRD= 0.2001258810162 SCF= 6 Eeigen=-685.1838552125984 (Hartree) NormRD= 0.0083089697263 SCF= 7 Eeigen=-687.2418396016789 (Hartree) NormRD= 0.0070055436733 SCF= 8 Eeigen=-684.6571355975357 (Hartree) NormRD= 0.0106045960499 SCF= 9 Eeigen=-685.9492497144460 (Hartree) NormRD= 0.0000909405022 SCF= 10 Eeigen=-686.0596352854658 (Hartree) NormRD= 0.0000026812298 SCF= 11 Eeigen=-686.0706022576704 (Hartree) NormRD= 0.0000005955201 SCF= 12 Eeigen=-686.0716973945794 (Hartree) NormRD= 0.0000001741795 SCF= 13 Eeigen=-686.0719460412515 (Hartree) NormRD= 0.0000000255339 SCF= 14 Eeigen=-686.0716825038320 (Hartree) NormRD= 0.0000000023406 SCF= 15 Eeigen=-686.0721401740353 (Hartree) NormRD= 0.0000000003500 SCF= 16 Eeigen=-686.0716428188590 (Hartree) NormRD= 0.0000000004070 SCF= 17 Eeigen=-686.0718652454027 (Hartree) NormRD= 0.0000000000198 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -235.5716001376143 -235.5716001376143 n= 2 l= 0 -27.3151685697062 -27.3151685697062 n= 2 l= 1 -23.0739550438975 -23.4563707263238 n= 3 l= 0 -3.1930431616820 -3.1930431616820 n= 3 l= 1 -2.0531972392020 -2.1004012834516 n= 3 l= 2 -0.3070468214784 -0.3114254502037 n= 4 l= 0 -0.2308676692375 -0.2308676692375 n= 4 l= 1 -0.0824950695095 -0.0843454911502 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -686.0718652454027 Ekin = 1167.8465778502016 EHart = 486.9712385474273 Exc = -49.7623270445949 Eec = -2761.9922961922480 Etot = Ekin + EHart + Exc + Eec Etot = -1156.9368068392141 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 158.2505016305 158.2505016305 L=0, dif of log deris for semi local = 1.0768839330 1.0768839330 L=1, dif of log deris for all electrons = 543.6907883703 512.3866020580 L=1, dif of log deris for semi local = 236.1545301999 240.1207163400 L=2, dif of log deris for all electrons = 1.9337595640 1.9095874185 L=2, dif of log deris for semi local = 0.2909617747 0.3119205193 *********************************************************** ** Core electron densities for PCC ** ***********************************************************