*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 56 max.ocupied.N 6 total.electron 56.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 2.00000 <<< 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 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1345.7594566008297 -1345.7594566008297 n= 2 l= 0 -211.9471265805041 -211.9471265805041 n= 2 l= 1 -185.6006840920630 -199.0548739481987 n= 3 l= 0 -45.3895162089183 -45.3895162089183 n= 3 l= 1 -37.6671325623841 -40.3908567897851 n= 3 l= 2 -28.2737853049734 -28.8353115055557 n= 4 l= 0 -8.9672517221923 -8.9672517221923 n= 4 l= 1 -6.5507734598457 -7.1196860921032 n= 4 l= 2 -3.3755540577975 -3.4679110917391 n= 5 l= 0 -1.3128401141613 -1.3128401141613 n= 5 l= 1 -0.7384973317007 -0.8194590454782 n= 5 l= 2 -0.1136662869667 -0.1192722649328 n= 6 l= 0 -0.1385093589660 -0.1385093589660 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4979.9555920235080 Ekin = 8609.6905353351140 EHart = 3164.9321868987772 Exc = -148.5871964725164 Eec = -19731.0438991229857 Etot = Ekin + EHart + Exc + Eec Etot = -8105.0083733616111 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 660.3619951482 660.3619951482 L=0, dif of log deris for semi local = 151.1007720264 151.1007720264 L=1, dif of log deris for all electrons = 146.5381357456 286.0785597574 L=1, dif of log deris for semi local = 3.0837873385 43.9220129998 L=2, dif of log deris for all electrons = 29.3582309613 4.9064460198 L=2, dif of log deris for semi local = 193.8008519452 162.6869265692 *********************************************************** ** Core electron densities for PCC ** ***********************************************************