*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tb6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 65 max.ocupied.N 6 total.electron 65.0000 valence.electron 19.0000 <<< 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 3.90000 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 -1896.6762724192949 n= 2 l= 0 -314.6528352524845 n= 2 l= 1 -280.5183753146400 n= 3 l= 0 -69.7005484558977 n= 3 l= 1 -59.1998172592809 n= 3 l= 2 -44.9487155775089 n= 4 l= 0 -13.6997379916130 n= 4 l= 1 -10.2360152147785 n= 4 l= 2 -5.3276755161990 n= 4 l= 3 -0.0153084338496 n= 5 l= 0 -1.6527847533486 n= 5 l= 1 -0.8393260352149 n= 6 l= 0 -0.0303775347571 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7200.4880026000019 Ekin = 12605.5302470288279 EHart = 4574.5632374332135 Exc = -248.8422511209157 Eec = -28624.9343958035424 Etot = Ekin + EHart + Exc + Eec Etot = -11693.6831624624174 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.65140783873436 l mu 0 1 -0.03293401377741 l mu 0 2 0.67452429678756 l mu 0 3 1.77283651084520 l mu 0 4 3.19622598620617 l mu 1 0 -0.83755498552269 l mu 1 1 0.14661583475531 l mu 1 2 0.92594112075333 l mu 1 3 2.08292353345732 l mu 1 4 3.56105923257555 l mu 2 0 0.03880205942389 l mu 2 1 0.52755117343091 l mu 2 2 1.41261848485437 l mu 2 3 2.63744845413849 l mu 2 4 4.16801014315916 l mu 3 0 -0.00128241755255 l mu 3 1 0.48873765892185 l mu 3 2 1.25086025924814 l mu 3 3 2.37956291611980 l mu 3 4 3.89468084081391 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5