*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1749.7828951691158 n= 2 l= 0 -286.2772345731906 n= 2 l= 1 -255.0486006356687 n= 3 l= 0 -64.1957037745358 n= 3 l= 1 -54.6300470313038 n= 3 l= 2 -41.5273753792871 n= 4 l= 0 -12.6879817614320 n= 4 l= 1 -9.5230708088255 n= 4 l= 2 -4.9909893311629 n= 4 l= 3 -0.1832145268512 n= 5 l= 0 -1.6940441076008 n= 5 l= 1 -0.9319881216842 n= 5 l= 2 -0.0768100327632 n= 6 l= 0 -0.1304066479429 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6615.9497423560661 Ekin = 11495.3191472663329 EHart = 4206.4157231226309 Exc = -179.5442077898752 Eec = -26296.6514610302729 Etot = Ekin + EHart + Exc + Eec Etot = -10774.4607984311842 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.69196557254903 l mu 0 1 -0.13114987115639 l mu 0 2 0.23091911232887 l mu 0 3 0.79246771033851 l mu 0 4 1.56563080296628 l mu 1 0 -0.92935834803691 l mu 1 1 -0.00591069162340 l mu 1 2 0.37067459977697 l mu 1 3 0.97285533478435 l mu 1 4 1.77634447777939 l mu 2 0 -0.07545829226312 l mu 2 1 0.20490212603788 l mu 2 2 0.65837498166113 l mu 2 3 1.31393628012167 l mu 2 4 2.14737606594571 l mu 3 0 -0.17047070562543 l mu 3 1 0.23849877101437 l mu 3 2 0.61923315118918 l mu 3 3 1.17490168405032 l mu 3 4 1.91327138948026 l mu 4 0 0.40925787220031 l mu 4 1 0.89098437782981 l mu 4 2 1.52190270885544 l mu 4 3 2.30174079499432 l mu 4 4 3.24873090602901 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5