*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Es_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 99 max.ocupied.N 7 total.electron 99.0000 valence.electron 21.0000 <<< 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 -4945.9544222958921 -4945.9544222958921 n= 2 l= 0 -950.9508989198932 -950.9508989198932 n= 2 l= 1 -741.2797825711482 -942.3919903953927 n= 3 l= 0 -245.6422147962319 -245.6422147962319 n= 3 l= 1 -189.6981668780301 -236.8963850910793 n= 3 l= 2 -157.1906522012982 -166.3965577008311 n= 4 l= 0 -64.8886178491486 -64.8886178491486 n= 4 l= 1 -47.0982593373077 -59.8566615509200 n= 4 l= 2 -34.0760285564662 -36.3723271025043 n= 4 l= 3 -19.2196454389012 -19.8491160615590 n= 5 l= 0 -14.7177477334227 -14.7177477334227 n= 5 l= 1 -9.1465412011064 -12.4383730175492 n= 5 l= 2 -4.5880620354390 -5.0800931796076 n= 5 l= 3 -0.1166788942414 -0.1802898942596 n= 6 l= 0 -2.0122435741206 -2.0122435741206 n= 6 l= 1 -0.7983188949701 -1.2962243151565 n= 7 l= 0 -0.1514224741886 -0.1514224741886 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21464.9705077644830 Ekin = 42193.9805908699127 EHart = 12620.4250532604492 Exc = -536.4761138190266 Eec = -88187.1505943167285 Etot = Ekin + EHart + Exc + Eec Etot = -33909.2210640053963 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 739.7659333602 739.7659333602 L=0, dif of log deris for semi local = 19943.5000814614 19943.5000814614 L=1, dif of log deris for all electrons = 5.1587582812 6640.3569504745 L=1, dif of log deris for semi local = 0.6508909653 765.1680441843 L=2, dif of log deris for all electrons = 4.8159107944 7.7170872489 L=2, dif of log deris for semi local = 2.0397622477 2.7529502371 L=3, dif of log deris for all electrons = 27.8737321955 200.1881039840 L=3, dif of log deris for semi local = 1.3912605328 1.1103072006 *********************************************************** ** Core electron densities for PCC ** ***********************************************************