*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 32 max.ocupied.N 4 total.electron 32.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.04000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 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 -401.9325625768864 -401.9325625768864 n= 2 l= 0 -50.3009889438645 -50.3009889438645 n= 2 l= 1 -43.6182072252600 -44.7869821476068 n= 3 l= 0 -6.1538366204810 -6.1538366204810 n= 3 l= 1 -4.1969276466732 -4.3549905739040 n= 3 l= 2 -1.0609114782175 -1.0823329341735 n= 4 l= 0 -0.4377858298374 -0.4377858298374 n= 4 l= 1 -0.1472129282956 -0.1544066294108 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1219.5395123421317 Ekin = 2140.9596099186074 EHart = 904.4580060962646 Exc = -76.7460616139200 Eec = -5067.7631954219005 Etot = Ekin + EHart + Exc + Eec Etot = -2099.0916410209484 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 39.8090276323 39.8090276323 L=0, dif of log deris for semi local = 1.6476358456 1.6476358456 L=1, dif of log deris for all electrons = 674.9735882763 844.7628865094 L=1, dif of log deris for semi local = 42884.2770838169 276.8380855183 L=2, dif of log deris for all electrons = 4196.3265861213 4196.7243852476 L=2, dif of log deris for semi local = 0.0693767387 0.0568347967 L=3, dif of log deris for all electrons = 0.0003312185 0.0003380606 L=3, dif of log deris for semi local = 0.0003172848 0.0003176874 *********************************************************** ** Core electron densities for PCC ** ***********************************************************