*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au8.5 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 2.351 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 8.50000 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=-19644.9012612001061 (Hartree) NormRD=17988.3018636332345 SCF= 2 Eeigen=-13735.3884192160785 (Hartree) NormRD=10257.7600677573228 SCF= 3 Eeigen=-11727.9667880787383 (Hartree) NormRD=11575.4883826686455 SCF= 4 Eeigen=-11727.4341233220512 (Hartree) NormRD=11549.7838248577591 SCF= 5 Eeigen=-11697.1645257337987 (Hartree) NormRD=2551.0337221776945 SCF= 6 Eeigen=-12146.6060569125966 (Hartree) NormRD=684.9652352179843 SCF= 7 Eeigen=-11119.9554890907821 (Hartree) NormRD=472.0558346755133 SCF= 8 Eeigen=-13598.2564100608288 (Hartree) NormRD=677.2066265533572 SCF= 9 Eeigen=-12465.3372828114698 (Hartree) NormRD=107.2317182507705 SCF= 10 Eeigen=-11824.4512649051230 (Hartree) NormRD= 16.1428928476020 SCF= 11 Eeigen=-11308.9359341018135 (Hartree) NormRD= 16.1428928476020 SCF= 12 Eeigen=-11549.4289170231878 (Hartree) NormRD= 1.8436338010361 SCF= 13 Eeigen=-11526.4726459831854 (Hartree) NormRD= 1.8436338010361 SCF= 14 Eeigen=-11527.3811608505202 (Hartree) NormRD= 0.0316560022974 SCF= 15 Eeigen=-11523.4201239634131 (Hartree) NormRD= 0.0316560022974 SCF= 16 Eeigen=-11520.7485881385110 (Hartree) NormRD= 0.0005740224949 SCF= 17 Eeigen=-11527.0023376028603 (Hartree) NormRD= 0.0005740224949 SCF= 18 Eeigen=-11523.3575498611044 (Hartree) NormRD= 0.0000819886892 SCF= 19 Eeigen=-11524.6900153311180 (Hartree) NormRD= 0.0000819886892 SCF= 20 Eeigen=-11524.3141420806114 (Hartree) NormRD= 0.0000107133521 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2873.9786202881041 n= 2 l= 0 -510.1234526952202 n= 2 l= 1 -453.7607455961470 n= 3 l= 0 -120.4690721931125 n= 3 l= 1 -103.5502889228886 n= 3 l= 2 -81.1741786535632 n= 4 l= 0 -25.9766377932639 n= 4 l= 1 -20.2313971422155 n= 4 l= 2 -12.0780148598649 n= 4 l= 3 -2.9425646655332 n= 5 l= 0 -3.8369903212830 n= 5 l= 1 -2.2548715347546 n= 5 l= 2 -0.2911084985033 n= 6 l= 0 -0.2266020773363 n= 6 l= 1 -0.0370996943259 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11524.3141420806114 Ekin = 20256.8068004262095 EHart = 7387.8865471167555 Exc = -350.0918481318569 Eec = -46092.1279616779793 Etot = Ekin + EHart + Exc + Eec Etot = -18797.5264622668692 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22569483128164 l mu 0 1 0.11838905149727 l mu 0 2 0.54875090608910 l mu 0 3 1.16004609259115 l mu 0 4 1.91743239823815 l mu 1 0 -0.03603488743924 l mu 1 1 0.24482933558695 l mu 1 2 0.70955515742405 l mu 1 3 1.33986329028073 l mu 1 4 2.10478062099083 l mu 2 0 -0.28774944390431 l mu 2 1 0.14825951736155 l mu 2 2 0.50537524117182 l mu 2 3 1.04512146351345 l mu 2 4 1.75775003643430 l mu 3 0 0.26061213035116 l mu 3 1 0.62991847025578 l mu 3 2 1.15477091461704 l mu 3 3 1.85034838296359 l mu 3 4 2.71379744167221 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5