*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au11.0 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 2.565 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 11.00000 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 -2916.3395722113137 n= 2 l= 0 -515.9307409690330 n= 2 l= 1 -452.5729652293907 n= 3 l= 0 -121.8014393051273 n= 3 l= 1 -103.1223252435627 n= 3 l= 2 -80.9940810936948 n= 4 l= 0 -26.3347889834596 n= 4 l= 1 -20.1064269144406 n= 4 l= 2 -12.0005967324931 n= 4 l= 3 -2.9639095985385 n= 5 l= 0 -3.9004320904337 n= 5 l= 1 -2.2161582183203 n= 5 l= 2 -0.2641324279147 n= 6 l= 0 -0.2163820329143 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11611.0204197064959 Ekin = 20916.7179432641133 EHart = 7398.0261756193750 Exc = -352.0861012943241 Eec = -46856.3683426401985 Etot = Ekin + EHart + Exc + Eec Etot = -18893.7103250510336 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.89911956951198 l mu 0 1 -0.31100899485838 l mu 0 2 0.02954197469131 l mu 0 3 0.23094053798290 l mu 0 4 0.54367171251549 l mu 1 0 -2.21260069693040 l mu 1 1 -0.03384419841300 l mu 1 2 0.12342270668409 l mu 1 3 0.37047545424523 l mu 1 4 0.72363398398597 l mu 2 0 -0.26229015998620 l mu 2 1 0.09464510704559 l mu 2 2 0.28309562748788 l mu 2 3 0.57845621211070 l mu 2 4 0.97300983030610 l mu 3 0 0.16885326089516 l mu 3 1 0.37691378223936 l mu 3 2 0.65799297597198 l mu 3 3 1.00732853043375 l mu 3 4 1.42875633196377 l mu 4 0 0.25571241540656 l mu 4 1 0.52365999253747 l mu 4 2 0.87244828844232 l mu 4 3 1.30074737594926 l mu 4 4 1.80648415583680 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5