*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.40000 log.deri.MaxE 2.40000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.03000 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 *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -230.2767534991511 -230.2767534991511 n= 2 l= 0 -27.1866311455931 -27.1866311455931 n= 2 l= 1 -23.0172549604832 -23.3822822824097 n= 3 l= 0 -3.1159471164838 -3.1159471164838 n= 3 l= 1 -1.9805397559871 -2.0254840623391 n= 3 l= 2 -0.2635902683135 -0.2681018700017 n= 4 l= 0 -0.1966080870809 -0.1966080870809 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -674.0977932260633 Ekin = 1150.4843399705699 EHart = 487.0636418739800 Exc = -43.0129169748185 Eec = -2744.8039515460873 Etot = Ekin + EHart + Exc + Eec Etot = -1150.2688866763560 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 618.4844966986 618.4844966986 L=0, dif of log deris for semi local = 2847.9750485209 2847.9750485209 L=1, dif of log deris for all electrons = 631887.7076052619 3164.4132996349 L=1, dif of log deris for semi local = 684503.7314864260 2986.9401903828 L=2, dif of log deris for all electrons = 0.5169246377 0.8020130368 L=2, dif of log deris for semi local = 0.0485069089 0.0438277429 L=3, dif of log deris for all electrons = 0.0033519898 0.0032907239 L=3, dif of log deris for semi local = 0.0034267367 0.0034287129 *********************************************************** ** Core electron densities for PCC ** ***********************************************************