*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.800 grid.num 9000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 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 -723.5952720810637 -723.5952720810637 n= 2 l= 0 -102.2896272268164 -102.2896272268164 n= 2 l= 1 -90.6005425189317 -94.5056644739785 n= 3 l= 0 -17.3694472693850 -17.3694472693850 n= 3 l= 1 -13.7288668545390 -14.3737736365495 n= 3 l= 2 -8.0374347926010 -8.1591352649059 n= 4 l= 0 -2.3458763323920 -2.3458763323920 n= 4 l= 1 -1.3923604080898 -1.4854369594837 n= 4 l= 2 -0.1402335334984 -0.1477334031127 n= 5 l= 0 -0.1581535761001 -0.1581535761001 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2421.3213015791925 Ekin = 4170.4653172308435 EHart = 1663.1386671450077 Exc = -119.6571143878304 Eec = -9759.4436242613610 Etot = Ekin + EHart + Exc + Eec Etot = -4045.4967542733402 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 33.3013494791 33.3013494791 L=0, dif of log deris for semi local = 7.1506809341 7.1506809341 L=1, dif of log deris for all electrons = 26.0869612919 16.2308639856 L=1, dif of log deris for semi local = 0.0234126767 0.0062346012 L=2, dif of log deris for all electrons = 2.5507483457 20.2443014202 L=2, dif of log deris for semi local = 0.1688540760 1.0144017485 *********************************************************** ** Core electron densities for PCC ** ***********************************************************