*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au8.0 Log.print OFF <<< Calculation type >>> eq.type dirac calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 79 max.ocupied.N 6 total.electron 79.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 scf.Mixing.Type GR-Pulay scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 9 scf.Mixing.StartPulay 9 scf.criterion 0.00005000000000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.90000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 15000.00000 rising.edge 0.30000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-19644.8991069683289 (Hartree) NormRD=17956.3006117757795 SCF= 2 Eeigen=-13735.3863783454799 (Hartree) NormRD=10260.7244725125456 SCF= 3 Eeigen=-11727.8360042648819 (Hartree) NormRD=11575.9120575611414 SCF= 4 Eeigen=-11727.3120392418459 (Hartree) NormRD=11550.1143183483255 SCF= 5 Eeigen=-11697.0206282540057 (Hartree) NormRD=2555.2807019920660 SCF= 6 Eeigen=-12132.6027954313922 (Hartree) NormRD=655.3298129012459 SCF= 7 Eeigen=-11408.5332874581618 (Hartree) NormRD= 90.3255453432375 SCF= 8 Eeigen=-11663.3624154296322 (Hartree) NormRD= 31.3319444093911 SCF= 9 Eeigen=-11443.4457286563265 (Hartree) NormRD= 14.8504692481094 SCF= 10 Eeigen=-11615.3762886252389 (Hartree) NormRD= 8.9616735792048 SCF= 11 Eeigen=-11382.4129900312746 (Hartree) NormRD= 8.9616735792048 SCF= 12 Eeigen=-11548.6079746764826 (Hartree) NormRD= 0.1491257332090 SCF= 13 Eeigen=-11488.7164756683815 (Hartree) NormRD= 0.1491257332090 SCF= 14 Eeigen=-11528.4798180925827 (Hartree) NormRD= 0.0043579449477 SCF= 15 Eeigen=-11519.6949664897711 (Hartree) NormRD= 0.0043579449477 SCF= 16 Eeigen=-11524.7074594469614 (Hartree) NormRD= 0.0001744141424 SCF= 17 Eeigen=-11523.4665755713468 (Hartree) NormRD= 0.0001744141424 SCF= 18 Eeigen=-11524.1338303352477 (Hartree) NormRD= 0.0000011453519 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2873.9643544090031 n= 2 l= 0 -510.1184853080421 n= 2 l= 1 -453.7567395503416 n= 3 l= 0 -120.4673132050298 n= 3 l= 1 -103.5471480246302 n= 3 l= 2 -81.1731663309768 n= 4 l= 0 -25.9754936430362 n= 4 l= 1 -20.2295184638239 n= 4 l= 2 -12.0764498239685 n= 4 l= 3 -2.9417211918318 n= 5 l= 0 -3.8352992293994 n= 5 l= 1 -2.2528138830868 n= 5 l= 2 -0.2887202593167 n= 6 l= 0 -0.2238208578038 n= 6 l= 1 -0.0304959155223 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11524.1338303352477 Ekin = 20257.0200984087132 EHart = 7388.1355321008841 Exc = -350.0998259161991 Eec = -46092.6516868897234 Etot = Ekin + EHart + Exc + Eec Etot = -18797.5958822963221 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22290822126159 l mu 0 1 0.15222046174332 l mu 0 2 0.65113643473407 l mu 0 3 1.34915422026155 l mu 0 4 2.19872441476824 l mu 1 0 -0.02932487417041 l mu 1 1 0.29435401335635 l mu 1 2 0.82885138890561 l mu 1 3 1.54369852186825 l mu 1 4 2.40254512154012 l mu 2 0 -0.28533404892640 l mu 2 1 0.17330257544314 l mu 2 2 0.58579596967709 l mu 2 3 1.20506780860994 l mu 2 4 2.02020431946784 l mu 3 0 0.29487827257416 l mu 3 1 0.71414653647945 l mu 3 2 1.31419291686738 l mu 3 3 2.11016587935516 l mu 3 4 3.09394856478996 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5