*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.50000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 1 num.pao 2 radial.cutoff.pao 8.00000 height.of.wall 15000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2823.2212589365936 -2823.2212589365936 n= 2 l= 0 -493.0929947373916 -493.0929947373916 n= 2 l= 1 -412.3289172872159 -473.9776398833772 n= 3 l= 0 -117.5347465747668 -117.5347465747668 n= 3 l= 1 -95.2388206895428 -108.6320128758370 n= 3 l= 2 -76.0707017254883 -78.8943758900704 n= 4 l= 0 -24.7984890318694 -24.7984890318694 n= 4 l= 1 -17.8281695055477 -21.0520129516153 n= 4 l= 2 -10.7176843312510 -11.3176225661260 n= 4 l= 3 -2.6665039871573 -2.8014747254749 n= 5 l= 0 -3.6787858623377 -3.6787858623377 n= 5 l= 1 -1.9299338741010 -2.4708294513329 n= 5 l= 2 -0.2476359558460 -0.2962874742299 n= 6 l= 0 -0.2434309681561 -0.2434309681561 n= 6 l= 1 -0.0606149756944 -0.0802082993543 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11250.9099101329139 Ekin = 20813.9121412985296 EHart = 7200.9096320972776 Exc = -249.2929583029735 Eec = -46149.0010738222772 Etot = Ekin + EHart + Exc + Eec Etot = -18383.4722587294418 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 103.8934406194 103.8934406194 L=0, dif of log deris for semi local = 2.9910555744 2.9910555744 L=1, dif of log deris for all electrons = 123.7885009403 168.3762159690 L=1, dif of log deris for semi local = 8.9045077931 14.9544410435 L=2, dif of log deris for all electrons = 21.9023522275 18.1917173204 L=2, dif of log deris for semi local = 0.0758820070 0.2805988667 *********************************************************** ** Core electron densities for PCC ** ***********************************************************