*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ru_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 44 max.ocupied.N 5 total.electron 44.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.700 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.50000 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 8.50000 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 -791.2152211223290 -791.2152211223290 n= 2 l= 0 -113.9691992123255 -113.9691992123255 n= 2 l= 1 -100.0924935362613 -104.6443944843517 n= 3 l= 0 -19.9426855636883 -19.9426855636883 n= 3 l= 1 -15.8685778859601 -16.6884306529010 n= 3 l= 2 -10.1338854498023 -10.2949460971684 n= 4 l= 0 -2.7356981357339 -2.7356981357339 n= 4 l= 1 -1.6331814700788 -1.7608230219782 n= 4 l= 2 -0.2012608665304 -0.2132768216282 n= 5 l= 0 -0.1628470139993 -0.1628470139993 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2681.5471978801552 Ekin = 4656.6356963373091 EHart = 1853.0236847776864 Exc = -101.2192137803007 Eec = -10915.2015615126857 Etot = Ekin + EHart + Exc + Eec Etot = -4506.7613941779910 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 294.0119881704 294.0119881704 L=0, dif of log deris for semi local = 7.9427680428 7.9427680428 L=1, dif of log deris for all electrons = 9652.9132166904 7340.3065608832 L=1, dif of log deris for semi local = 695.9733312359 50.8132713723 L=2, dif of log deris for all electrons = 269.4148770844 159.1147989331 L=2, dif of log deris for semi local = 2.3455105141 0.0306260390 L=3, dif of log deris for all electrons = 0.3734705341 0.2172316619 L=3, dif of log deris for semi local = 0.1560911831 0.1559955281 *********************************************************** ** Core electron densities for PCC ** ***********************************************************