*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ta6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 73 max.ocupied.N 6 total.electron 73.0000 valence.electron 27.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 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 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.20000 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 4 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 5500 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2458.5668197809809 n= 2 l= 0 -422.8465729806021 n= 2 l= 1 -372.4531894613481 n= 3 l= 0 -96.7898084319553 n= 3 l= 1 -81.7933533017914 n= 3 l= 2 -63.4054306710142 n= 4 l= 0 -19.6198363896433 n= 4 l= 1 -14.6801110981992 n= 4 l= 2 -8.1074973363320 n= 4 l= 3 -0.8148458771229 n= 5 l= 0 -2.5931039470454 n= 5 l= 1 -1.3925711915646 n= 5 l= 2 -0.0789161231881 n= 6 l= 0 -0.1395532750659 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9549.8006106507510 Ekin = 17127.3470876062420 EHart = 6122.7235590681485 Exc = -306.7900836571150 Eec = -38515.3778325580643 Etot = Ekin + EHart + Exc + Eec Etot = -15572.0972695407891 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.59154609910325 l mu 0 1 -0.14489800480108 l mu 0 2 0.51102322177308 l mu 0 3 1.54138045238241 l mu 0 4 2.92232219243081 l mu 1 0 -1.39079452493736 l mu 1 1 0.06257683554548 l mu 1 2 0.75831741653193 l mu 1 3 1.83601317643439 l mu 1 4 3.23942187862550 l mu 2 0 -0.07762218106502 l mu 2 1 0.42594829929436 l mu 2 2 1.26634315663591 l mu 2 3 2.46067872401070 l mu 2 4 3.98659732092178 l mu 3 0 -0.79163921165121 l mu 3 1 0.47352140394452 l mu 3 2 1.18868330235355 l mu 3 3 2.26731552025704 l mu 3 4 3.73327961343532 l mu 4 0 0.78178321121852 l mu 4 1 1.65746137105586 l mu 4 2 2.78957161261187 l mu 4 3 4.20964191211028 l mu 4 4 5.93932747005488 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5