*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au6.0 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 2.079 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 6.00000 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 -2916.2495016419934 n= 2 l= 0 -515.8855091149310 n= 2 l= 1 -452.5330655895855 n= 3 l= 0 -121.7713324095675 n= 3 l= 1 -103.0866871031886 n= 3 l= 2 -80.9674434076042 n= 4 l= 0 -26.3080526959600 n= 4 l= 1 -20.0767279898460 n= 4 l= 2 -11.9723354941256 n= 4 l= 3 -2.9389475586073 n= 5 l= 0 -3.8741900366077 n= 5 l= 1 -2.1894065674295 n= 5 l= 2 -0.2397326537660 n= 6 l= 0 -0.1869146828272 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11608.6197913567012 Ekin = 20917.2469436234023 EHart = 7399.7357563532123 Exc = -352.1113022539863 Eec = -46857.8833895494536 Etot = Ekin + EHart + Exc + Eec Etot = -18893.0119918268247 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.87294152697031 l mu 0 1 -0.28754412623927 l mu 0 2 0.32831164455145 l mu 0 3 1.19530775327677 l mu 0 4 2.39237148888181 l mu 1 0 -2.18602278636446 l mu 1 1 0.04300627976853 l mu 1 2 0.67108165755124 l mu 1 3 1.69212940351507 l mu 1 4 3.05690442354758 l mu 2 0 -0.23796507774364 l mu 2 1 0.37389843531562 l mu 2 2 1.16329389718931 l mu 2 3 2.31418864861508 l mu 2 4 3.80539882728551 l mu 3 0 0.51166272513734 l mu 3 1 1.14442791477960 l mu 3 2 2.00240709573006 l mu 3 3 3.14423389857358 l mu 3 4 4.59617819778439 l mu 4 0 0.82554410995500 l mu 4 1 1.71611443537580 l mu 4 2 2.84072042322958 l mu 4 3 4.21690631888826 l mu 4 4 5.88515281238937 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5