*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh6.5 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 2.140 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 6.50000 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 -828.0390173747951 n= 2 l= 0 -120.5584754843969 n= 2 l= 1 -107.9782185796551 n= 3 l= 0 -21.6060745649097 n= 3 l= 1 -17.6791277264457 n= 3 l= 2 -11.4578955071562 n= 4 l= 0 -3.1272434323911 n= 4 l= 1 -1.9991187565807 n= 4 l= 2 -0.3807925508461 n= 4 l= 3 0.3824810855312 n= 5 l= 0 -0.2117710436248 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2829.6742049746540 Ekin = 4854.3797177327506 EHart = 1940.9941290297722 Exc = -104.6066401451828 Eec = -11432.6256084447014 Etot = Ekin + EHart + Exc + Eec Etot = -4741.8584018273614 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.12264581860173 l mu 0 1 -0.21333666053042 l mu 0 2 0.31904989516859 l mu 0 3 1.14121729399557 l mu 0 4 2.28015880146577 l mu 1 0 -1.99394751092748 l mu 1 1 -0.02863752954080 l mu 1 2 0.49790695019867 l mu 1 3 1.35982005473413 l mu 1 4 2.53266913778850 l mu 2 0 -0.37755383657589 l mu 2 1 0.23332254350905 l mu 2 2 0.85691092303789 l mu 2 3 1.78204387413400 l mu 2 4 2.99855099082559 l mu 3 0 0.38554299506477 l mu 3 1 0.90436432202239 l mu 3 2 1.57752898508862 l mu 3 3 2.49602834813322 l mu 3 4 3.70861677214522 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5