*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 10000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 7 scf.criterion 0.00000000000100 <<< 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 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 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 -161.0693275166281 -161.0693275166281 n= 2 l= 0 -17.3768139891120 -17.3768139891120 n= 2 l= 1 -14.2039438375705 -14.3740850799167 n= 3 l= 0 -2.0095455374048 -2.0095455374048 n= 3 l= 1 -1.2311625159046 -1.2501837325232 n= 3 l= 2 -0.1239381205435 -0.1250553066788 n= 4 l= 0 -0.1584557614181 -0.1584557614181 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -454.5309078204821 Ekin = 767.3673647093739 EHart = 320.2925242081293 Exc = -37.1419073707690 Eec = -1813.3434779996376 Etot = Ekin + EHart + Exc + Eec Etot = -762.8254964529034 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2.6243760997 2.6243760997 L=0, dif of log deris for semi local = 0.9482021567 0.9482021567 L=1, dif of log deris for all electrons = 47.3249851539 56.5355369540 L=1, dif of log deris for semi local = 15.1896460699 5.1093624056 L=2, dif of log deris for all electrons = 1.4827486543 2.2412051158 L=2, dif of log deris for semi local = 0.3886067632 0.6163724614 *********************************************************** ** Core electron densities for PCC ** ***********************************************************