*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS 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 -8.000 grid.xmax 3.800 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 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 *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -830.9704825134002 -830.9704825134002 n= 2 l= 0 -120.6123248175588 -120.6123248175588 n= 2 l= 1 -105.9539888368381 -110.9877856509252 n= 3 l= 0 -21.4446516719043 -21.4446516719043 n= 3 l= 1 -17.1410087896807 -18.0610926470847 n= 3 l= 2 -11.1426296984194 -11.3245540123301 n= 4 l= 0 -2.9540895544571 -2.9540895544571 n= 4 l= 1 -1.7714402628376 -1.9186420996672 n= 4 l= 2 -0.2273447747403 -0.2418685094329 n= 5 l= 0 -0.1659843717804 -0.1659843717804 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2833.8437280379621 Ekin = 4929.4649773133078 EHart = 1954.4167365681992 Exc = -105.0639022272062 Eec = -11538.2059970363025 Etot = Ekin + EHart + Exc + Eec Etot = -4759.3881853820021 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1829.3161911374 1829.3161911374 L=0, dif of log deris for semi local = 360.7936326329 360.7936326329 L=1, dif of log deris for all electrons = 963.2772103775 977.0820378393 L=1, dif of log deris for semi local = 16.6794868150 12.5382887706 L=2, dif of log deris for all electrons = 3.4877549406 13979.3418718957 L=2, dif of log deris for semi local = 0.1267797236 5410.4131982482 L=3, dif of log deris for all electrons = 1673103.4933575045 1648243.5646406552 L=3, dif of log deris for semi local = 5213.2139540958 29296.2083097399 *********************************************************** ** Core electron densities for PCC ** ***********************************************************