*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.398 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1469.8150632333654 n= 2 l= 0 -235.6952239372612 n= 2 l= 1 -212.1505613147038 n= 3 l= 0 -50.7286503978161 n= 3 l= 1 -43.1938067890283 n= 3 l= 2 -31.9504606307798 n= 4 l= 0 -10.2262573212268 n= 4 l= 1 -7.7515943249591 n= 4 l= 2 -4.0550452106290 n= 4 l= 3 -0.1799615641494 n= 5 l= 0 -1.4703851485795 n= 5 l= 1 -0.8467865078369 n= 5 l= 2 -0.1053142392851 n= 6 l= 0 -0.1282838259807 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5480.1245555651521 Ekin = 9347.7850511897723 EHart = 3426.3099826709677 Exc = -202.9048087732282 Eec = -21411.3407902329309 Etot = Ekin + EHart + Exc + Eec Etot = -8840.1505651454190 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.46843196570634 l mu 0 1 -0.12911517972737 l mu 0 2 0.16486966698766 l mu 0 3 0.60268246560037 l mu 0 4 1.20591900292267 l mu 1 0 -0.84393734916117 l mu 1 1 -0.02410710098487 l mu 1 2 0.27332044063469 l mu 1 3 0.74001293587671 l mu 1 4 1.36495713489006 l mu 2 0 -0.10411161839463 l mu 2 1 0.14258617255008 l mu 2 2 0.49901081427914 l mu 2 3 1.01062857140268 l mu 2 4 1.66410284787743 l mu 3 0 -0.17147507753406 l mu 3 1 0.18068861328453 l mu 3 2 0.48170750377194 l mu 3 3 0.92025963480668 l mu 3 4 1.50689418734963 l mu 4 0 0.31820346101824 l mu 4 1 0.69365331269992 l mu 4 2 1.18209391960838 l mu 4 3 1.78964678870000 l mu 4 4 2.52975355345251 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5