*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pa_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 91 max.ocupied.N 7 total.electron 91.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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 -4017.5056948742131 -4017.5056948742131 n= 2 l= 0 -748.7767454937321 -748.7767454937321 n= 2 l= 1 -607.9666324194134 -739.5267088011740 n= 3 l= 0 -188.3423737155642 -188.3423737155642 n= 3 l= 1 -150.1711167882172 -180.3763009361389 n= 3 l= 2 -123.6281700694430 -129.8369576085950 n= 4 l= 0 -47.4058875491769 -47.4058875491769 n= 4 l= 1 -35.2465044791676 -43.0839221633458 n= 4 l= 2 -24.7357294297292 -26.1932587765718 n= 4 l= 3 -12.4084236213695 -12.7813049928627 n= 5 l= 0 -10.3700233115451 -10.3700233115451 n= 5 l= 1 -6.7170461461027 -8.5503030231021 n= 5 l= 2 -3.2749931370614 -3.5470576582869 n= 5 l= 3 -0.0631147464241 -0.0876396544911 n= 6 l= 0 -1.5962085847155 -1.5962085847155 n= 6 l= 1 -0.7519091968867 -1.0493791138909 n= 6 l= 2 -0.0894619006713 -0.1065006232149 n= 7 l= 0 -0.1541474765280 -0.1541474765280 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17081.2793005741914 Ekin = 32190.9813335831095 EHart = 10256.6504223571446 Exc = -456.8161581299104 Eec = -69178.8517252234305 Etot = Ekin + EHart + Exc + Eec Etot = -27188.0361274130883 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 20373.9181225148 20373.9181225148 L=0, dif of log deris for semi local = 5967.9906103957 5967.9906103957 L=1, dif of log deris for all electrons = 3.4921110588 114.9439822227 L=1, dif of log deris for semi local = 5.0537613346 22.3056891815 L=2, dif of log deris for all electrons = 2322.9602473520 1881.0931465067 L=2, dif of log deris for semi local = 3.3056412795 3599.0005453309 L=3, dif of log deris for all electrons = 0.0908404988 0.1939119245 L=3, dif of log deris for semi local = 0.0138177174 0.0150900514 *********************************************************** ** Core electron densities for PCC ** ***********************************************************