*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< 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 -178.3559421606358 -178.3559421606358 n= 2 l= 0 -19.6733445939760 -19.6733445939760 n= 2 l= 1 -16.2473817200157 -16.4589894910462 n= 3 l= 0 -2.2869041167908 -2.2869041167908 n= 3 l= 1 -1.4225941696316 -1.4471219102106 n= 3 l= 2 -0.1611858380147 -0.1628866542345 n= 4 l= 0 -0.1696182027125 -0.1696182027125 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -508.0239525131917 Ekin = 858.0825650607733 EHart = 357.2923122636685 Exc = -40.0951275328720 Eec = -2027.6374691767257 Etot = Ekin + EHart + Exc + Eec Etot = -852.3577193851560 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 85.5850289714 85.5850289714 L=0, dif of log deris for semi local = 2.9317643382 2.9317643382 L=1, dif of log deris for all electrons = 101.7078134933 7.1835542760 L=1, dif of log deris for semi local = 0.3384988737 0.1247953526 L=2, dif of log deris for all electrons = 1.1228615753 0.1233876084 L=2, dif of log deris for semi local = 2.7022103987 1.8899166896 L=3, dif of log deris for all electrons = 0.0006856031 0.0006776807 L=3, dif of log deris for semi local = 0.0007121077 0.0007128650 *********************************************************** ** Core electron densities for PCC ** ***********************************************************