*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 22 max.ocupied.N 4 total.electron 22.0000 valence.electron 12.0000 <<< 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 0.60000 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 1.50000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 2.00000 <<< 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 *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -174.0433310399974 -174.0433310399974 n= 2 l= 0 -19.5816772291580 -19.5816772291580 n= 2 l= 1 -16.3148001096120 -16.5189562055113 n= 3 l= 0 -2.2822599886687 -2.2822599886687 n= 3 l= 1 -1.4314237636775 -1.4549262011359 n= 3 l= 2 -0.1694079699601 -0.1711609004435 n= 4 l= 0 -0.1721675350113 -0.1721675350113 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -499.6597592958843 Ekin = 846.1751070288839 EHart = 356.6743975981590 Exc = -35.1118315022092 Eec = -2015.1778357294224 Etot = Ekin + EHart + Exc + Eec Etot = -847.4401626045887 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 64.8405107310 64.8405107310 L=0, dif of log deris for semi local = 4.1906380917 4.1906380917 L=1, dif of log deris for all electrons = 9.1684019842 19.7948749537 L=1, dif of log deris for semi local = 0.0861149570 0.4523559375 L=2, dif of log deris for all electrons = 0.3999385528 0.1186381178 L=2, dif of log deris for semi local = 0.9214563685 0.8219086574 L=3, dif of log deris for all electrons = 0.0007045554 0.0006964280 L=3, dif of log deris for semi local = 0.0007319634 0.0007327288 *********************************************************** ** Core electron densities for PCC ** ***********************************************************