*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Te6.0 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 2.079 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 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 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1159.0504106104063 n= 2 l= 0 -177.8265529981539 n= 2 l= 1 -159.9209835398159 n= 3 l= 0 -35.3210995572362 n= 3 l= 1 -29.5311996765907 n= 3 l= 2 -20.5158012312646 n= 4 l= 0 -5.9621874589645 n= 4 l= 1 -4.1647576130513 n= 4 l= 2 -1.4892688848216 n= 5 l= 0 -0.5256721047557 n= 5 l= 1 -0.1878110753065 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4139.8754358978686 Ekin = 7121.6862747451341 EHart = 2705.2218004216461 Exc = -170.2410645747561 Eec = -16446.2138826424998 Etot = Ekin + EHart + Exc + Eec Etot = -6789.5468720504759 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.52461305409454 l mu 0 1 0.23012462886179 l mu 0 2 1.10551210239761 l mu 0 3 2.31984572044449 l mu 0 4 3.76580788504285 l mu 1 0 -0.18629109726844 l mu 1 1 0.42165098164515 l mu 1 2 1.34150519147183 l mu 1 3 2.55867630574254 l mu 1 4 4.00740566187867 l mu 2 0 -1.48317037680230 l mu 2 1 0.20403426283047 l mu 2 2 0.83345143529905 l mu 2 3 1.85618764177406 l mu 2 4 3.23367930872499 l mu 3 0 0.45178348719572 l mu 3 1 0.93575830682277 l mu 3 2 1.63434470525248 l mu 3 3 2.70986529331015 l mu 3 4 4.15964115432580 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5