*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 2200 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -429.9305236909858 n= 2 l= 0 -54.5593075114110 n= 2 l= 1 -47.9013258343775 n= 3 l= 0 -6.9521104027663 n= 3 l= 1 -4.9101513790180 n= 3 l= 2 -1.4815951695186 n= 4 l= 0 -0.5317558336700 n= 4 l= 1 -0.1900320854126 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1316.2023061094631 Ekin = 2301.5252652468366 EHart = 969.4114065327115 Exc = -80.6268032548987 Eec = -5449.7429662537634 Etot = Ekin + EHart + Exc + Eec Etot = -2259.4330977291138 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.52976685654136 l mu 0 1 0.07142053973860 l mu 0 2 0.54826650415690 l mu 0 3 1.25745188832369 l mu 0 4 2.15121706628579 l mu 1 0 -0.18810881258861 l mu 1 1 0.19128478119291 l mu 1 2 0.70309194366012 l mu 1 3 1.40748658347033 l mu 1 4 2.19232882537164 l mu 2 0 -1.48837042386718 l mu 2 1 0.14478577645932 l mu 2 2 0.50933047511571 l mu 2 3 1.11440886027960 l mu 2 4 1.95348076533404 l mu 3 0 0.33388835645022 l mu 3 1 0.78488467513457 l mu 3 2 1.40553270105643 l mu 3 3 2.20143445787411 l mu 3 4 3.17601317483558 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5