*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zr_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 40 max.ocupied.N 5 total.electron 40.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.600 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 0.00000000000100 <<< 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 3.20000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 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 -642.4462134448695 -642.4462134448695 n= 2 l= 0 -89.5149853083443 -89.5149853083443 n= 2 l= 1 -78.4114401205364 -81.3844531839875 n= 3 l= 0 -14.5215506195275 -14.5215506195275 n= 3 l= 1 -11.2701020485423 -11.7687469886927 n= 3 l= 2 -6.5220042033529 -6.6162467492338 n= 4 l= 0 -1.9694695037755 -1.9694695037755 n= 4 l= 1 -1.1615091251410 -1.2282486717139 n= 4 l= 2 -0.1488843184163 -0.1539262931313 n= 5 l= 0 -0.1677338026644 -0.1677338026644 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2118.9074711486851 Ekin = 3664.3009548204600 EHart = 1482.2816267771705 Exc = -87.0436918974159 Eec = -8637.0458102234916 Etot = Ekin + EHart + Exc + Eec Etot = -3577.5069205232771 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3854.9348131364 3854.9348131364 L=0, dif of log deris for semi local = 40482.1613660065 40482.1613660065 L=1, dif of log deris for all electrons = 217.9308086014 175.5708317828 L=1, dif of log deris for semi local = 6.2766525311 45.2970534180 L=2, dif of log deris for all electrons = 3396.5267862164 1113.5792986583 L=2, dif of log deris for semi local = 146997.9223310967 10.1683756675 L=3, dif of log deris for all electrons = 1.3175316664 0.6847608716 L=3, dif of log deris for semi local = 1.6143635461 1.8059679597 *********************************************************** ** Core electron densities for PCC ** ***********************************************************