*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rn_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 86 max.ocupied.N 6 total.electron 86.0000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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 -3536.1299604495625 -3536.1299604495625 n= 2 l= 0 -639.9666117196221 -639.9666117196221 n= 2 l= 1 -521.5810044435011 -619.6760632485418 n= 3 l= 0 -158.3691619119328 -158.3691619119328 n= 3 l= 1 -126.4526443652408 -148.2010470211571 n= 3 l= 2 -102.6380339631068 -107.1240007201467 n= 4 l= 0 -37.2040178253076 -37.2040178253076 n= 4 l= 1 -27.1043506354922 -32.7761419499719 n= 4 l= 2 -18.1281858400642 -19.1932231604599 n= 4 l= 3 -8.0469697676845 -8.3178164372404 n= 5 l= 0 -7.1492474022184 -7.1492474022184 n= 5 l= 1 -4.2840217070248 -5.4982032211437 n= 5 l= 2 -1.5879882541405 -1.7538767474475 n= 6 l= 0 -0.7671415612711 -0.7671415612711 n= 6 l= 1 -0.2457459278279 -0.3768903489002 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14584.4406672075347 Ekin = 27531.4230370028199 EHart = 9028.7768034513174 Exc = -285.4466215701268 Eec = -59807.8033304243290 Etot = Ekin + EHart + Exc + Eec Etot = -23533.0501115403167 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3.1092681963 3.1092681963 L=0, dif of log deris for semi local = 2.1854627800 2.1854627800 L=1, dif of log deris for all electrons = 18.7840076940 6.5868857993 L=1, dif of log deris for semi local = 1.9620146643 3.9662876960 L=2, dif of log deris for all electrons = 967.2408079666 5757.0654938416 L=2, dif of log deris for semi local = 0.4248150404 18.2800100308 L=3, dif of log deris for all electrons = 0.3540666329 7.6924644725 L=3, dif of log deris for semi local = 0.0102623253 0.1261477821 *********************************************************** ** Core electron densities for PCC ** ***********************************************************