*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pa_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 91 max.ocupied.N 7 total.electron 91.0000 valence.electron 23.0000 <<< 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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 -3981.4829360528738 -3981.4829360528738 n= 2 l= 0 -737.7491675009069 -737.7491675009069 n= 2 l= 1 -597.9477826480399 -726.6053946647933 n= 3 l= 0 -186.8210933433138 -186.8210933433138 n= 3 l= 1 -149.1818772872204 -178.0861560420328 n= 3 l= 2 -122.1675581367339 -128.0371349308837 n= 4 l= 0 -46.7726576062352 -46.7726576062352 n= 4 l= 1 -34.6358943161180 -42.5146685784247 n= 4 l= 2 -24.3464225046432 -25.8216785498747 n= 4 l= 3 -12.9224418444332 -13.3122320161819 n= 5 l= 0 -10.2898353575809 -10.2898353575809 n= 5 l= 1 -6.6226497697972 -8.4935623519667 n= 5 l= 2 -3.2383788059104 -3.5187441937618 n= 5 l= 3 -0.0995144734395 -0.1262963687439 n= 6 l= 0 -1.5820238874293 -1.5820238874293 n= 6 l= 1 -0.7394787869760 -1.0413886035520 n= 6 l= 2 -0.0891088510786 -0.1063275578775 n= 7 l= 0 -0.1545246217622 -0.1545246217622 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16886.9268675669737 Ekin = 31840.3305939724669 EHart = 10241.5186903111608 Exc = -309.4096044449385 Eec = -68812.6753178490180 Etot = Ekin + EHart + Exc + Eec Etot = -27040.2356380103301 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 64396.8619221602 64396.8619221602 L=0, dif of log deris for semi local = 326623.2500895584 326623.2500895584 L=1, dif of log deris for all electrons = 1.1245152434 81.6314204358 L=1, dif of log deris for semi local = 0.4624134646 16.3376694821 L=2, dif of log deris for all electrons = 118343.3475052868 4175.5453381792 L=2, dif of log deris for semi local = 7.5598149931 99464.5563692182 L=3, dif of log deris for all electrons = 1.4070369578 1.6348380333 L=3, dif of log deris for semi local = 0.1773519278 0.0381056895 *********************************************************** ** Core electron densities for PCC ** ***********************************************************