*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 79 max.ocupied.N 6 total.electron 79.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.398 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -4.50000 log.deri.MaxE 2.30000 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2916.3170995066994 n= 2 l= 0 -515.9236240705111 n= 2 l= 1 -452.5676860758234 n= 3 l= 0 -121.7994972411675 n= 3 l= 1 -103.1184798694926 n= 3 l= 2 -80.9933325461295 n= 4 l= 0 -26.3339911769665 n= 4 l= 1 -20.1046070829528 n= 4 l= 2 -11.9992667361888 n= 4 l= 3 -2.9637014166302 n= 5 l= 0 -3.8996444937967 n= 5 l= 1 -2.2150784453532 n= 5 l= 2 -0.2631987656971 n= 6 l= 0 -0.2154129687766 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11610.8480351017679 Ekin = 20916.8485782533207 EHart = 7397.9641785286194 Exc = -352.0830051254137 Eec = -46856.2067521090066 Etot = Ekin + EHart + Exc + Eec Etot = -18893.4770004524798 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.89835412093565 l mu 0 1 -0.31027390171231 l mu 0 2 0.06827045277527 l mu 0 3 0.39852234355904 l mu 0 4 0.88968192474449 l mu 1 0 -2.21157989494520 l mu 1 1 -0.02713227001617 l mu 1 2 0.21254300869651 l mu 1 3 0.60756492901917 l mu 1 4 1.16183381735230 l mu 2 0 -0.26138712828553 l mu 2 1 0.14111047680509 l mu 2 2 0.44363083391376 l mu 2 3 0.90583834640313 l mu 2 4 1.51748337325254 l mu 3 0 0.24145776705559 l mu 3 1 0.54671696489321 l mu 3 2 0.95127592218570 l mu 3 3 1.45881503584656 l mu 3 4 2.08502081737657 l mu 4 0 0.37360195239966 l mu 4 1 0.77429894759847 l mu 4 2 1.29242840434269 l mu 4 3 1.92416392438883 l mu 4 4 2.66793394321767 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5