*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nd6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 60 max.ocupied.N 6 total.electron 60.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.50000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1588.8064374385681 n= 2 l= 0 -257.1201303172631 n= 2 l= 1 -230.4357558624611 n= 3 l= 0 -55.6804313710583 n= 3 l= 1 -47.2954819740551 n= 3 l= 2 -35.2385583936297 n= 4 l= 0 -10.9629256848383 n= 4 l= 1 -8.2138451700056 n= 4 l= 2 -4.1948191499006 n= 4 l= 3 0.0432264873237 n= 5 l= 0 -1.3840050944660 n= 5 l= 1 -0.7236958005151 n= 6 l= 0 0.0004772934782 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5942.0804475536606 Ekin = 10248.4525256099078 EHart = 3742.6553112906636 Exc = -215.8301578665937 Eec = -23389.4903148652083 Etot = Ekin + EHart + Exc + Eec Etot = -9614.2126358312307 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.38209771569301 l mu 0 1 -0.00044491377045 l mu 0 2 0.74932184954928 l mu 0 3 1.89724732447653 l mu 0 4 3.37755444800569 l mu 1 0 -0.72167838653531 l mu 1 1 0.17257832783989 l mu 1 2 0.99083790680767 l mu 1 3 2.18638523923051 l mu 1 4 3.70209420223100 l mu 2 0 0.02548875350688 l mu 2 1 0.54281673596863 l mu 2 2 1.45680690534203 l mu 2 3 2.70951304213738 l mu 2 4 4.27254268343077 l mu 3 0 0.05291105475140 l mu 3 1 0.48504956034409 l mu 3 2 1.24328642558977 l mu 3 3 2.36641189488034 l mu 3 4 3.87293898591219 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5