*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 32 max.ocupied.N 4 total.electron 32.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 2.00000 local.origin.ratio 2.00000 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 0.30000 pcc.ratio.origin 3.00000 <<< 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 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1240.4992229943693 (Hartree) NormRD= 5.3253499447376 SCF= 2 Eeigen=-1202.4078480091587 (Hartree) NormRD= 0.0049251526517 SCF= 3 Eeigen=-1202.4068453850243 (Hartree) NormRD= 0.0049079462907 SCF= 4 Eeigen=-1202.1279319270357 (Hartree) NormRD= 0.0015867362201 SCF= 5 Eeigen=-1201.7474268523292 (Hartree) NormRD= 0.0003652262172 SCF= 6 Eeigen=-1201.4691682721279 (Hartree) NormRD= 0.0000646613530 SCF= 7 Eeigen=-1201.3744656788581 (Hartree) NormRD= 0.0000073652227 SCF= 8 Eeigen=-1201.3485920019089 (Hartree) NormRD= 0.0000004415255 SCF= 9 Eeigen=-1201.3494676822095 (Hartree) NormRD= 0.0000000419475 SCF= 10 Eeigen=-1201.3448799793152 (Hartree) NormRD= 0.0000000175269 SCF= 11 Eeigen=-1201.3477707133934 (Hartree) NormRD= 0.0000000127819 SCF= 12 Eeigen=-1201.3448322272172 (Hartree) NormRD= 0.0000000139181 SCF= 13 Eeigen=-1201.3463847130133 (Hartree) NormRD= 0.0000000000004 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -396.3428931743132 n= 2 l= 0 -49.0358109237518 n= 2 l= 1 -43.7100336787099 n= 3 l= 0 -5.9095569736620 n= 3 l= 1 -4.1600415637019 n= 3 l= 2 -1.0564567798815 n= 4 l= 0 -0.3875612382234 n= 4 l= 1 -0.1048604199137 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1201.3463847130133 Ekin = 2066.6317970705118 EHart = 898.5930856898428 Exc = -75.8459998890039 Eec = -4964.7056551872820 Etot = Ekin + EHart + Exc + Eec Etot = -2075.3267723159311 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.38676130715537 l mu 0 1 0.26166909234252 l mu 0 2 1.10564493145766 l mu 0 3 2.24891566135125 l mu 0 4 3.59501971098108 l mu 1 0 -0.10353624660335 l mu 1 1 0.44590054482942 l mu 1 2 1.33463999931361 l mu 1 3 2.54391586902985 l mu 1 4 4.02848250052898 l mu 2 0 0.22385313496164 l mu 2 1 0.81130372428477 l mu 2 2 1.78815443399730 l mu 2 3 3.13047407424351 l mu 2 4 4.79826714619291 l mu 3 0 0.52164260835470 l mu 3 1 1.26649933773471 l mu 3 2 2.34205068126556 l mu 3 3 3.77454043410232 l mu 3 4 5.55527351107316 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5