*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Np_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 93 max.ocupied.N 7 total.electron 93.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.800 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -4186.7512980853371 -4186.7512980853371 n= 2 l= 0 -782.1984999893607 -782.1984999893607 n= 2 l= 1 -629.6635226055355 -772.8640310428107 n= 3 l= 0 -199.3744108815253 -199.3744108815253 n= 3 l= 1 -158.4603474137908 -190.8185549893843 n= 3 l= 2 -130.0582305951597 -136.5660848268336 n= 4 l= 0 -50.7697329789687 -50.7697329789687 n= 4 l= 1 -37.5169946568173 -46.4751850804620 n= 4 l= 2 -26.6611936794772 -28.3294126743595 n= 4 l= 3 -14.6632916250250 -15.1086151353351 n= 5 l= 0 -11.3420884440811 -11.3420884440811 n= 5 l= 1 -7.2789674382779 -9.4657655923630 n= 5 l= 2 -3.6271490521908 -3.9579147597714 n= 5 l= 3 -0.1630601391905 -0.1991442919933 n= 6 l= 0 -1.7173489874100 -1.7173489874100 n= 6 l= 1 -0.7845893519187 -1.1378254401218 n= 6 l= 2 -0.0857543244951 -0.1048761700779 n= 7 l= 0 -0.1595984843911 -0.1595984843911 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17883.2463059077418 Ekin = 33944.6917722414000 EHart = 10791.7317238688920 Exc = -320.7537382827626 Eec = -72999.0715586075821 Etot = Ekin + EHart + Exc + Eec Etot = -28583.4018007800514 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1777.3006884979 1777.3006884979 L=0, dif of log deris for semi local = 18226.1757133137 18226.1757133137 L=1, dif of log deris for all electrons = 0.9669861241 952.3377101411 L=1, dif of log deris for semi local = 0.1331584360 59.6844595496 L=2, dif of log deris for all electrons = 29.8471471449 420.6340906728 L=2, dif of log deris for semi local = 1.1459350495 14.2190746119 L=3, dif of log deris for all electrons = 1.3442598813 5589.2631007714 L=3, dif of log deris for semi local = 1.0301697654 11.5646895753 *********************************************************** ** Core electron densities for PCC ** ***********************************************************