*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 44.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.800 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 *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -840.9247588978114 -840.9247588978114 n= 2 l= 0 -122.7630590242417 -122.7630590242417 n= 2 l= 1 -108.9943875262394 -114.2927711178531 n= 3 l= 0 -22.5736360107306 -22.5736360107306 n= 3 l= 1 -18.2835127468085 -19.1974498689516 n= 3 l= 2 -11.7605595772491 -11.9403800988020 n= 4 l= 0 -3.8008531401619 -3.8008531401619 n= 4 l= 1 -2.6024058687602 -2.7521147474930 n= 4 l= 2 -0.9387200458978 -0.9563596612608 n= 4 l= 3 -0.0923230762315 -0.0923266192753 n= 5 l= 0 -0.6588486672627 -0.6588486672627 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2903.4336507909557 Ekin = 4949.4463503801653 EHart = 1919.0356349108279 Exc = -133.5628848651759 Eec = -11513.8565322552113 Etot = Ekin + EHart + Exc + Eec Etot = -4778.9374318293940 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2.2076528305 2.2076528305 L=0, dif of log deris for semi local = 0.7545415247 0.7545415247 L=1, dif of log deris for all electrons = 22.8742679547 53.7323228544 L=1, dif of log deris for semi local = 1.9506431365 15.7296201171 L=2, dif of log deris for all electrons = 48.7083749667 227.6244199478 L=2, dif of log deris for semi local = 2.7669731630 12.7221514192 L=3, dif of log deris for all electrons = 0.3622611761 0.3901713059 L=3, dif of log deris for semi local = 0.4414666910 0.4373382774 *********************************************************** ** Core electron densities for PCC ** ***********************************************************