*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh6.0 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 2.079 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 6.00000 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 -828.0088489556019 n= 2 l= 0 -120.5314889920309 n= 2 l= 1 -107.9513855432060 n= 3 l= 0 -21.5792344929220 n= 3 l= 1 -17.6520451951858 n= 3 l= 2 -11.4313235726867 n= 4 l= 0 -3.0996999885905 n= 4 l= 1 -1.9714995187485 n= 4 l= 2 -0.3542002236456 n= 4 l= 3 0.4587422889327 n= 5 l= 0 -0.1852216503593 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2828.4072430549468 Ekin = 4854.5358797754106 EHart = 1942.1665814431226 Exc = -104.6318415657027 Eec = -11433.7965451982491 Etot = Ekin + EHart + Exc + Eec Etot = -4741.7259255454182 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.09514063486768 l mu 0 1 -0.18684223586378 l mu 0 2 0.44415138815562 l mu 0 3 1.44156503700688 l mu 0 4 2.81021872714176 l mu 1 0 -1.96636843640382 l mu 1 1 0.00806305967442 l mu 1 2 0.65043127211186 l mu 1 3 1.69184038828486 l mu 1 4 3.09726437745553 l mu 2 0 -0.35098883145247 l mu 2 1 0.30552579513673 l mu 2 2 1.05990478947545 l mu 2 3 2.16806107708525 l mu 2 4 3.61751332817798 l mu 3 0 0.46223400931658 l mu 3 1 1.05546699467698 l mu 3 2 1.83885602581487 l mu 3 3 2.93572371661670 l mu 3 4 4.38719358256914 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5