*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pr6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 59 max.ocupied.N 6 total.electron 59.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.60000 local.origin.ratio 4.30000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1530.9788833255584 n= 2 l= 0 -246.4177069385164 n= 2 l= 1 -221.0214613980274 n= 3 l= 0 -53.0545533065742 n= 3 l= 1 -45.0418764264127 n= 3 l= 2 -33.3931762242207 n= 4 l= 0 -10.4326153964952 n= 4 l= 1 -7.8125435620402 n= 4 l= 2 -3.9616998561074 n= 4 l= 3 0.0655405505068 n= 5 l= 0 -1.3277065619775 n= 5 l= 1 -0.6970188299356 n= 6 l= 0 0.0081376740464 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5705.1961961604065 Ekin = 9816.2569474296160 EHart = 3591.6534925310943 Exc = -209.6018440896366 Eec = -22426.6805085730557 Etot = Ekin + EHart + Exc + Eec Etot = -9228.3719127019813 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.32569212013576 l mu 0 1 0.00727979947352 l mu 0 2 0.76629277906113 l mu 0 3 1.92275766493456 l mu 0 4 3.40917541998519 l mu 1 0 -0.69493977574186 l mu 1 1 0.17956882096293 l mu 1 2 1.00664023526526 l mu 1 3 2.20953545188578 l mu 1 4 3.73065208244236 l mu 2 0 0.02490317594722 l mu 2 1 0.54861480376059 l mu 2 2 1.46782764763687 l mu 2 3 2.72133563478082 l mu 2 4 4.28138990277330 l mu 3 0 0.07416482177511 l mu 3 1 0.48675859243648 l mu 3 2 1.24523107635118 l mu 3 3 2.36796705729316 l mu 3 4 3.87340826235650 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5