*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lr_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 103 max.ocupied.N 7 total.electron 103.0000 valence.electron 25.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 3.800 grid.num 14000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 -5392.1175325045515 -5392.1175325045515 n= 2 l= 0 -1047.3911907856245 -1047.3911907856245 n= 2 l= 1 -800.8696530271004 -1042.5488744355066 n= 3 l= 0 -273.8317655934388 -273.8317655934388 n= 3 l= 1 -208.9086691004399 -265.1454756042775 n= 3 l= 2 -172.6379171865922 -183.1940411686600 n= 4 l= 0 -74.5290760145174 -74.5290760145174 n= 4 l= 1 -53.2028886890486 -69.6502208453260 n= 4 l= 2 -39.1038102955514 -42.0154780126214 n= 4 l= 3 -23.9257629966602 -24.7282784876165 n= 5 l= 0 -17.2713396499276 -17.2713396499276 n= 5 l= 1 -10.5074611265101 -14.8617551194715 n= 5 l= 2 -5.4180222007237 -6.0659124346759 n= 5 l= 3 -0.3733171323233 -0.4660243914735 n= 6 l= 0 -2.3931341927627 -2.3931341927627 n= 6 l= 1 -0.9376209480015 -1.5954070906965 n= 6 l= 2 -0.0536207325307 -0.0763459970236 n= 7 l= 0 -0.1900879220441 -0.1900879220441 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -23608.8269022002933 Ekin = 47359.2942148779694 EHart = 13918.4052271353030 Exc = -387.0186302437165 Eec = -98308.6620651491394 Etot = Ekin + EHart + Exc + Eec Etot = -37417.9812533795848 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 103752.1258490843 103752.1258490843 L=0, dif of log deris for semi local = 5154.6189746654 5154.6189746654 L=1, dif of log deris for all electrons = 602.5289314875 1317.4371215404 L=1, dif of log deris for semi local = 646.0141213666 132.3438184527 L=2, dif of log deris for all electrons = 13.2473838639 14.9035291957 L=2, dif of log deris for semi local = 16.6608609327 18.2876468514 L=3, dif of log deris for all electrons = 911.1542101229 121.2465917718 L=3, dif of log deris for semi local = 692553.7392797890 660.0217446272 *********************************************************** ** Core electron densities for PCC ** ***********************************************************