*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Th_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 90 max.ocupied.N 7 total.electron 90.0000 valence.electron 22.0000 <<< 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 -3881.4418377375305 -3881.4418377375305 n= 2 l= 0 -716.3468400364936 -716.3468400364936 n= 2 l= 1 -582.5607965733243 -704.4426421864380 n= 3 l= 0 -180.9005883924533 -180.9005883924533 n= 3 l= 1 -144.8076444380929 -172.1105363605058 n= 3 l= 2 -118.4657886718609 -124.0348602361487 n= 4 l= 0 -45.0006366112009 -45.0006366112009 n= 4 l= 1 -33.3884772139329 -40.7699983622171 n= 4 l= 2 -23.3731189214162 -24.7583852651981 n= 4 l= 3 -12.2308923113505 -12.5948215155929 n= 5 l= 0 -9.9300870181150 -9.9300870181150 n= 5 l= 1 -6.4464830156386 -8.1750950265644 n= 5 l= 2 -3.1855185492935 -3.4442690169386 n= 6 l= 0 -1.6052871956930 -1.6052871956930 n= 6 l= 1 -0.7812106821176 -1.0735703091395 n= 6 l= 2 -0.1148773445782 -0.1346624796122 n= 7 l= 0 -0.1634187513312 -0.1634187513312 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16414.7859939066147 Ekin = 30828.8014037274806 EHart = 9961.7994056988700 Exc = -303.7124255100612 Eec = -66776.9998532884492 Etot = Ekin + EHart + Exc + Eec Etot = -26290.1114693721611 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 4158.7545366875 4158.7545366875 L=0, dif of log deris for semi local = 3.1678106339 3.1678106339 L=1, dif of log deris for all electrons = 5348.3620153844 75.0110902978 L=1, dif of log deris for semi local = 26356.0697509364 16.1955214043 L=2, dif of log deris for all electrons = 63.1379400919 25362.1033562478 L=2, dif of log deris for semi local = 0.4104165077 1.3904216880 L=3, dif of log deris for all electrons = 0.2626569095 0.3829194358 L=3, dif of log deris for semi local = 0.0237776793 0.0119524018 *********************************************************** ** Core electron densities for PCC ** ***********************************************************