*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name At_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 85 max.ocupied.N 6 total.electron 85.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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 -3441.2430384019926 -3441.2430384019926 n= 2 l= 0 -620.0656798924388 -620.0656798924388 n= 2 l= 1 -507.1122135105069 -599.8358650941291 n= 3 l= 0 -152.7623029853235 -152.7623029853235 n= 3 l= 1 -122.2314695212443 -142.7334300550166 n= 3 l= 2 -99.0318977815861 -103.2761572167543 n= 4 l= 0 -35.4236897289452 -35.4236897289452 n= 4 l= 1 -25.7822514204326 -31.0771928856561 n= 4 l= 2 -17.0538195520011 -18.0486623024371 n= 4 l= 3 -7.2332995105116 -7.4837439470105 n= 5 l= 0 -6.6200999178835 -6.6200999178835 n= 5 l= 1 -3.9214273283032 -5.0260342661967 n= 5 l= 2 -1.3605049224229 -1.5070661579987 n= 6 l= 0 -0.6829778286876 -0.6829778286876 n= 6 l= 1 -0.2156068821939 -0.3248738869138 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14132.5162755464262 Ekin = 26606.4956478197455 EHart = 8789.5296796701750 Exc = -280.7413867254359 Eec = -57958.7008374503203 Etot = Ekin + EHart + Exc + Eec Etot = -22843.4168966858342 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 95.0348432632 95.0348432632 L=0, dif of log deris for semi local = 134.4653558392 134.4653558392 L=1, dif of log deris for all electrons = 37.8070704182 24.5576578450 L=1, dif of log deris for semi local = 11.1593558447 11.4793695302 L=2, dif of log deris for all electrons = 1667.0354883715 15155.0145225470 L=2, dif of log deris for semi local = 10.2497182431 1399.5489753445 L=3, dif of log deris for all electrons = 2.1062557676 6852.9241955640 L=3, dif of log deris for semi local = 0.0417687831 5678.1538046515 *********************************************************** ** Core electron densities for PCC ** ***********************************************************