*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 1.40000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -827.9153673366861 n= 2 l= 0 -120.4449270037885 n= 2 l= 1 -107.8652182359702 n= 3 l= 0 -21.4925785046819 n= 3 l= 1 -17.5648654030963 n= 3 l= 2 -11.3453047406832 n= 4 l= 0 -3.0123101178039 n= 4 l= 1 -1.8846099546314 n= 4 l= 2 -0.2719464726432 n= 4 l= 3 0.6821797991422 n= 5 l= 0 -0.0892850331488 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2824.3823054374498 Ekin = 4855.0010337377189 EHart = 1945.9155292355119 Exc = -104.7256759885275 Eec = -11437.6086180091388 Etot = Ekin + EHart + Exc + Eec Etot = -4741.4177310244359 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.00782908236571 l mu 0 1 -0.09119613254404 l mu 0 2 0.87974635031662 l mu 0 3 2.42635377787270 l mu 0 4 4.49345985413882 l mu 1 0 -1.87957890664168 l mu 1 1 0.14100412199794 l mu 1 2 1.16322477875862 l mu 1 3 2.76438130378623 l mu 1 4 4.87667664220276 l mu 2 0 -0.26876604219894 l mu 2 1 0.54911492955737 l mu 2 2 1.71120336801460 l mu 2 3 3.38229002588198 l mu 2 4 5.54178140207372 l mu 3 0 0.68679978541503 l mu 3 1 1.48837016526281 l mu 3 2 2.63087741090927 l mu 3 3 4.29420563156119 l mu 3 4 6.49075306187200 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5