*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au10.0 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 2.485 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 10.00000 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 -2916.3290823834132 n= 2 l= 0 -515.9275902995380 n= 2 l= 1 -452.5706976758970 n= 3 l= 0 -121.8007500496601 n= 3 l= 1 -103.1207242697175 n= 3 l= 2 -80.9939649007909 n= 4 l= 0 -26.3346392067069 n= 4 l= 1 -20.1057872439666 n= 4 l= 2 -12.0001914050275 n= 4 l= 3 -2.9640407664416 n= 5 l= 0 -3.9002835800681 n= 5 l= 1 -2.2158690205768 n= 5 l= 2 -0.2639001198319 n= 6 l= 0 -0.2161521010365 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11610.9564473874416 Ekin = 20916.7765991475171 EHart = 7397.9778444707881 Exc = -352.0842933905974 Eec = -46856.2687771429992 Etot = Ekin + EHart + Exc + Eec Etot = -18893.5986269152927 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.89898165783324 l mu 0 1 -0.31083610221493 l mu 0 2 0.04423728242248 l mu 0 3 0.29917937714882 l mu 0 4 0.68702675884989 l mu 1 0 -2.21233977887448 l mu 1 1 -0.03157265553619 l mu 1 2 0.15936970960660 l mu 1 3 0.46804769026336 l mu 1 4 0.90550393054579 l mu 2 0 -0.26207221274206 l mu 2 1 0.11364865595614 l mu 2 2 0.34956407114668 l mu 2 3 0.71483806070272 l mu 2 4 1.20058212846745 l mu 3 0 0.19987584420819 l mu 3 1 0.44989134980781 l mu 3 2 0.78450210128523 l mu 3 3 1.20090702313078 l mu 3 4 1.70836428498847 l mu 4 0 0.30587459703618 l mu 4 1 0.63026012606941 l mu 4 2 1.05155796677846 l mu 4 3 1.56718144406092 l mu 4 4 2.17485995171525 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5