*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Te7.0 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 2.197 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 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 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 -1159.0895999345616 n= 2 l= 0 -177.8586559631867 n= 2 l= 1 -159.9527342435098 n= 3 l= 0 -35.3513420581087 n= 3 l= 1 -29.5620382400522 n= 3 l= 2 -20.5456618550259 n= 4 l= 0 -5.9915011978169 n= 4 l= 1 -4.1942118321317 n= 4 l= 2 -1.5180802626932 n= 5 l= 0 -0.5481392117918 n= 5 l= 1 -0.2127290040633 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4141.4207198185377 Ekin = 7121.4657431677488 EHart = 2703.7648196721671 Exc = -170.2034187435018 Eec = -16444.6736167371237 Etot = Ekin + EHart + Exc + Eec Etot = -6789.6464726407094 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.54707012876951 l mu 0 1 0.10773688997508 l mu 0 2 0.70434968871977 l mu 0 3 1.57378994906954 l mu 0 4 2.66163851142505 l mu 1 0 -0.21132986945193 l mu 1 1 0.24847919049217 l mu 1 2 0.88996100310562 l mu 1 3 1.77894094665746 l mu 1 4 2.86503494944070 l mu 2 0 -1.51194158005862 l mu 2 1 0.13605334827867 l mu 2 2 0.56562622165309 l mu 2 3 1.28083174804672 l mu 2 4 2.25698004908356 l mu 3 0 0.34388662263784 l mu 3 1 0.73459101440542 l mu 3 2 1.23775239063696 l mu 3 3 1.98480024453338 l mu 3 4 3.00215959333628 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5