*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 9 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 3 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 1.00000 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 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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 -215.4219639866304 -215.4219639866304 n= 2 l= 0 -24.4638467895453 -24.4638467895453 n= 2 l= 1 -20.5084378819329 -20.8254542352002 n= 3 l= 0 -2.7269091036967 -2.7269091036967 n= 3 l= 1 -1.6865783180994 -1.7243592564838 n= 3 l= 2 -0.1370236024619 -0.1398903303644 n= 4 l= 0 -0.1733549603110 -0.1733549603110 n= 4 l= 1 -0.0556478144197 -0.0567582539143 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -620.2669926641987 Ekin = 1058.2532332088938 EHart = 443.8679756838570 Exc = -46.5703728247950 Eec = -2504.6207814940644 Etot = Ekin + EHart + Exc + Eec Etot = -1049.0699454261087 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.2261074070 0.2261074070 L=0, dif of log deris for semi local = 96.5095627570 96.5095627570 L=1, dif of log deris for all electrons = 0.0034621400 0.0186738328 L=1, dif of log deris for semi local = 0.0030657965 0.0029418653 L=2, dif of log deris for all electrons = 2.6605946977 14.5597398177 L=2, dif of log deris for semi local = 0.3796833728 1.6677781760 *********************************************************** ** Core electron densities for PCC ** ***********************************************************