*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zr_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 40 max.ocupied.N 5 total.electron 40.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.600 grid.num 11000 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 0.80000 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 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 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 -653.3186142997972 -653.3186142997972 n= 2 l= 0 -90.5218034342074 -90.5218034342074 n= 2 l= 1 -79.7950161564380 -82.9426147010250 n= 3 l= 0 -14.7972339791590 -14.7972339791590 n= 3 l= 1 -11.5002925781395 -12.0031010759462 n= 3 l= 2 -6.3533726027456 -6.4448386561441 n= 4 l= 0 -1.9951704098842 -1.9951704098842 n= 4 l= 1 -1.1757870433260 -1.2422438426255 n= 4 l= 2 -0.1348123876722 -0.1395472683044 n= 5 l= 0 -0.1689262369891 -0.1689262369891 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2151.8460788630000 Ekin = 3718.9376057989384 EHart = 1484.9097372778763 Exc = -110.3726613329931 Eec = -8694.3068552197583 Etot = Ekin + EHart + Exc + Eec Etot = -3600.8321734759365 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 105907.1426268998 105907.1426268998 L=0, dif of log deris for semi local = 78452.1065472813 78452.1065472813 L=1, dif of log deris for all electrons = 142.9909542772 148.4158266917 L=1, dif of log deris for semi local = 0.1811785343 1.8844484262 L=2, dif of log deris for all electrons = 0.5534113293 8.3474757871 L=2, dif of log deris for semi local = 0.4035991958 1.7567462222 L=3, dif of log deris for all electrons = 0.6299017489 0.3774452042 L=3, dif of log deris for semi local = 0.7212098035 0.7777000509 *********************************************************** ** Core electron densities for PCC ** ***********************************************************