*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au8.0 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 2.303 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 8.00000 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 -2916.3026426552397 n= 2 l= 0 -515.9179384222296 n= 2 l= 1 -452.5630488595143 n= 3 l= 0 -121.7967630482343 n= 3 l= 1 -103.1146599475521 n= 3 l= 2 -80.9912800829509 n= 4 l= 0 -26.3319103672576 n= 4 l= 1 -20.1019434933499 n= 4 l= 2 -11.9968832824472 n= 4 l= 3 -2.9619589551527 n= 5 l= 0 -3.8975806213943 n= 5 l= 1 -2.2128564120742 n= 5 l= 2 -0.2611646671122 n= 6 l= 0 -0.2131576582668 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11610.6225858591624 Ekin = 20916.9298842158969 EHart = 7398.0556647432240 Exc = -352.0833599980106 Eec = -46856.2451884365364 Etot = Ekin + EHart + Exc + Eec Etot = -18893.3429994754260 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.89630271427607 l mu 0 1 -0.30843781444192 l mu 0 2 0.10950725267725 l mu 0 3 0.54914887226537 l mu 0 4 1.18714099762250 l mu 1 0 -2.20939171774102 l mu 1 1 -0.01815323614487 l mu 1 2 0.29500999140924 l mu 1 3 0.81569939965894 l mu 1 4 1.53748061517091 l mu 2 0 -0.25937024888806 l mu 2 1 0.18309347682570 l mu 2 2 0.58265032505679 l mu 2 3 1.18443704047008 l mu 2 4 1.97641485216340 l mu 3 0 0.29928231558180 l mu 3 1 0.67876314052008 l mu 3 2 1.17870149246980 l mu 3 3 1.81639337568359 l mu 3 4 2.61191625763884 l mu 4 0 0.46861186162863 l mu 4 1 0.97548606256719 l mu 4 2 1.62658752025199 l mu 4 3 2.41767985444861 l mu 4 4 3.35072035555973 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5