*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tc_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.700 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -764.5731260967875 -764.5731260967875 n= 2 l= 0 -108.9777068522152 -108.9777068522152 n= 2 l= 1 -96.2481520900674 -100.5833317916969 n= 3 l= 0 -18.8439344738551 -18.8439344738551 n= 3 l= 1 -14.9217958797188 -15.6485370939341 n= 3 l= 2 -8.9652589536225 -9.1044165881658 n= 4 l= 0 -2.5735615780684 -2.5735615780684 n= 4 l= 1 -1.5313014779975 -1.6402624205722 n= 4 l= 2 -0.1655793977170 -0.1751145374728 n= 5 l= 0 -0.1625796178079 -0.1625796178079 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2573.1898393961310 Ekin = 4453.6401910125041 EHart = 1756.7707571335568 Exc = -124.5655697620323 Eec = -10375.2349602414106 Etot = Ekin + EHart + Exc + Eec Etot = -4289.3895818573819 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1555.2834208222 1555.2834208222 L=0, dif of log deris for semi local = 1064.7769167069 1064.7769167069 L=1, dif of log deris for all electrons = 3291.1059575843 2413.1520243057 L=1, dif of log deris for semi local = 297.0937242427 51.4473375748 L=2, dif of log deris for all electrons = 2.2581034755 6.6849593675 L=2, dif of log deris for semi local = 0.0178736638 0.0174182498 L=3, dif of log deris for all electrons = 0.2486963406 0.1150093596 L=3, dif of log deris for semi local = 0.1198060052 0.1240859166 *********************************************************** ** Core electron densities for PCC ** ***********************************************************