*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.60000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -4.00000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2851.0742334470533 -2851.0742334470533 n= 2 l= 0 -500.7297446941787 -500.7297446941787 n= 2 l= 1 -419.5272205322784 -482.7275062350233 n= 3 l= 0 -117.4906107321105 -117.4906107321105 n= 3 l= 1 -95.0745400028267 -108.9798877465647 n= 3 l= 2 -76.1917346175654 -79.1841130365713 n= 4 l= 0 -25.1318795637116 -25.1318795637116 n= 4 l= 1 -18.1039021667159 -21.4266505083443 n= 4 l= 2 -10.9424280700957 -11.5597065232039 n= 4 l= 3 -2.4162641412673 -2.5411393761999 n= 5 l= 0 -3.6688419577856 -3.6688419577856 n= 5 l= 1 -1.9074799832202 -2.4595598374402 n= 5 l= 2 -0.2111687326633 -0.2596037595627 n= 6 l= 0 -0.2151840551213 -0.2151840551213 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11373.2362579565124 Ekin = 21078.7789456897881 EHart = 7225.3989487763965 Exc = -348.9406872813997 Eec = -46439.5557762772223 Etot = Ekin + EHart + Exc + Eec Etot = -18484.3185690924365 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1192.9547139519 1192.9547139519 L=0, dif of log deris for semi local = 319.5760531363 319.5760531363 L=1, dif of log deris for all electrons = 65036.4202306342 758.4349492216 L=1, dif of log deris for semi local = 186.6854424490 0.8104422223 L=2, dif of log deris for all electrons = 0.3054315702 0.0245668971 L=2, dif of log deris for semi local = 1.1286688238 0.1267039385 L=3, dif of log deris for all electrons = 2286.7354419403 184.6216077973 L=3, dif of log deris for semi local = 8.8857418208 1.8491708536 *********************************************************** ** Core electron densities for PCC ** ***********************************************************