*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Os_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 76 max.ocupied.N 6 total.electron 76.0000 valence.electron 30.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.40000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 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 3000 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 -2687.8329960720512 -2687.8329960720512 n= 2 l= 0 -468.0019197109302 -468.0019197109302 n= 2 l= 1 -394.4125631855217 -450.4022034502159 n= 3 l= 0 -108.7942676161470 -108.7942676161470 n= 3 l= 1 -88.3661681892587 -100.5872556841636 n= 3 l= 2 -70.4869048508567 -73.1294176687397 n= 4 l= 0 -22.8581580852744 -22.8581580852744 n= 4 l= 1 -16.4577144033775 -19.3393594327979 n= 4 l= 2 -9.7414802253475 -10.2745980343834 n= 4 l= 3 -1.7784734676238 -1.8798218219727 n= 5 l= 0 -3.3056921686937 -3.3056921686937 n= 5 l= 1 -1.7446500877607 -2.1972383103347 n= 5 l= 2 -0.2204385361783 -0.2587469692430 n= 6 l= 0 -0.2315748573812 -0.2315748573812 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10647.7783026913257 Ekin = 19605.5424972700239 EHart = 6778.3825732421501 Exc = -332.8693122431097 Eec = -43368.1908429960604 Etot = Ekin + EHart + Exc + Eec Etot = -17317.1350847269969 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 708.5724036730 708.5724036730 L=0, dif of log deris for semi local = 702.8970410533 702.8970410533 L=1, dif of log deris for all electrons = 63983.1421233522 475.2317025000 L=1, dif of log deris for semi local = 16.7333626417 0.2299121599 L=2, dif of log deris for all electrons = 1.9632093474 9.5822947432 L=2, dif of log deris for semi local = 0.7371543375 4.1720681793 L=3, dif of log deris for all electrons = 1732.6813858848 1517.1459269966 L=3, dif of log deris for semi local = 1322.6281815403 1323.0278269536 *********************************************************** ** Core electron densities for PCC ** ***********************************************************