*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Te6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 52 max.ocupied.N 5 total.electron 52.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 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 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1159.0738734001948 n= 2 l= 0 -177.8462546437450 n= 2 l= 1 -159.9405179399192 n= 3 l= 0 -35.3397880589815 n= 3 l= 1 -29.5501962521101 n= 3 l= 2 -20.5342942509060 n= 4 l= 0 -5.9803019768693 n= 4 l= 1 -4.1829298492579 n= 4 l= 2 -1.5070445469714 n= 5 l= 0 -0.5395009167071 n= 5 l= 1 -0.2033497199255 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4140.8280890991928 Ekin = 7121.5465261991667 EHart = 2704.3176501854077 Exc = -170.2175157627034 Eec = -16445.2491002526040 Etot = Ekin + EHart + Exc + Eec Etot = -6789.6024396307330 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.53843782789270 l mu 0 1 0.15710162304748 l mu 0 2 0.87526172580481 l mu 0 3 1.89908016252898 l mu 0 4 3.15300022583938 l mu 1 0 -0.20190697641049 l mu 1 1 0.32042741302332 l mu 1 2 1.08446148974562 l mu 1 3 2.12162595881551 l mu 1 4 3.37002754169855 l mu 2 0 -1.50092230332267 l mu 2 1 0.16420825612638 l mu 2 2 0.68000928183157 l mu 2 3 1.52933675688674 l mu 2 4 2.68124430373467 l mu 3 0 0.39188767863121 l mu 3 1 0.82457711489523 l mu 3 2 1.41012940539979 l mu 3 3 2.29995439345191 l mu 3 4 3.50587718298195 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5