*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cf_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 98 max.ocupied.N 7 total.electron 98.0000 valence.electron 20.0000 <<< 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 -4827.9398154084065 -4827.9398154084065 n= 2 l= 0 -924.5900718975654 -924.5900718975654 n= 2 l= 1 -723.8258019709117 -914.8014068283580 n= 3 l= 0 -238.1106910038924 -238.1106910038924 n= 3 l= 1 -184.4861854277032 -229.1953195038754 n= 3 l= 2 -152.7851343095284 -161.5648453273845 n= 4 l= 0 -62.5789188288343 -62.5789188288343 n= 4 l= 1 -45.5346544463333 -57.5641935969716 n= 4 l= 2 -32.8483143568116 -35.0233252019359 n= 4 l= 3 -18.3173372587013 -18.9094309361382 n= 5 l= 0 -14.1455022967950 -14.1455022967950 n= 5 l= 1 -8.8313145221065 -11.9052634058005 n= 5 l= 2 -4.4180607505333 -4.8781942636679 n= 5 l= 3 -0.1042257812332 -0.1617849620537 n= 6 l= 0 -1.9547409385782 -1.9547409385782 n= 6 l= 1 -0.7890358770478 -1.2573582922396 n= 7 l= 0 -0.1502910958403 -0.1502910958403 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20893.0184666834866 Ekin = 40885.3548037726723 EHart = 12305.6007876783569 Exc = -526.1314551494509 Eec = -85690.6824482711236 Etot = Ekin + EHart + Exc + Eec Etot = -33025.8583119695468 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 21552.2066164593 21552.2066164593 L=0, dif of log deris for semi local = 14660.6511938713 14660.6511938713 L=1, dif of log deris for all electrons = 3.1069649689 1437.5416705596 L=1, dif of log deris for semi local = 0.3770435563 371.9861392124 L=2, dif of log deris for all electrons = 6.9066156056 24.6415269907 L=2, dif of log deris for semi local = 2.5554381038 8.0415045519 L=3, dif of log deris for all electrons = 14.7860869740 60.9696248397 L=3, dif of log deris for semi local = 0.9668970094 22.6673701565 *********************************************************** ** Core electron densities for PCC ** ***********************************************************