*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 36 max.ocupied.N 4 total.electron 36.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.200 grid.num 10000 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 3.70000 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 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 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 -509.8965543847603 -509.8965543847603 n= 2 l= 0 -67.8038455524727 -67.8038455524727 n= 2 l= 1 -59.0046109000310 -60.8646895195660 n= 3 l= 0 -9.4663288971089 -9.4663288971089 n= 3 l= 1 -6.9130277671228 -7.1974244607090 n= 3 l= 2 -3.0670934689383 -3.1167956086414 n= 4 l= 0 -0.8449514318942 -0.8449514318942 n= 4 l= 1 -0.3401744938026 -0.3638792334205 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1610.9942250443257 Ekin = 2817.5010450504883 EHart = 1182.3816367517722 Exc = -75.2408036561001 Eec = -6697.9677325088278 Etot = Ekin + EHart + Exc + Eec Etot = -2773.3258543626675 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 36.5552652294 36.5552652294 L=0, dif of log deris for semi local = 0.6041942490 0.6041942490 L=1, dif of log deris for all electrons = 53.0553993235 1500.2795882777 L=1, dif of log deris for semi local = 1.0963073788 829.2842346889 L=2, dif of log deris for all electrons = 46.6658956612 78.9682338545 L=2, dif of log deris for semi local = 2.2523408469 0.0301663221 L=3, dif of log deris for all electrons = 26257.9835901525 40192.4695055097 L=3, dif of log deris for semi local = 26475.9215649154 39584.5689684741 *********************************************************** ** Core electron densities for PCC ** ***********************************************************