*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< 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 -394.3052454424234 -394.3052454424234 n= 2 l= 0 -50.0430489716788 -50.0430489716788 n= 2 l= 1 -43.1771482370513 -44.2795272293356 n= 3 l= 0 -6.0447770705082 -6.0447770705082 n= 3 l= 1 -4.0910196816468 -4.2424754908317 n= 3 l= 2 -1.1070989929212 -1.1295486698098 n= 4 l= 0 -0.4373995627994 -0.4373995627994 n= 4 l= 1 -0.1511469287999 -0.1579754870441 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1200.5238147409143 Ekin = 2105.0560501552486 EHart = 902.0704856087947 Exc = -63.5870252809158 Eec = -5029.6010421190640 Etot = Ekin + EHart + Exc + Eec Etot = -2086.0615316359367 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 33.0215004731 33.0215004731 L=0, dif of log deris for semi local = 0.7954317314 0.7954317314 L=1, dif of log deris for all electrons = 1432.0962339939 609.9519266643 L=1, dif of log deris for semi local = 3195.8602275113 160.0973899753 L=2, dif of log deris for all electrons = 443.0954740280 443.8653662795 L=2, dif of log deris for semi local = 0.1244729045 0.0861660160 L=3, dif of log deris for all electrons = 0.0003589260 0.0003661447 L=3, dif of log deris for semi local = 0.0003442722 0.0003446783 *********************************************************** ** Core electron densities for PCC ** ***********************************************************