*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 12 max.ocupied.N 3 total.electron 12.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.100 grid.num 9000 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 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.10000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 1.50000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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 -46.0835239491029 -46.0835239491029 n= 2 l= 0 -2.9167069521065 -2.9167069521065 n= 2 l= 1 -1.7139499416376 -1.7245572465836 n= 3 l= 0 -0.1765921695276 -0.1765921695276 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -108.6691677061378 Ekin = 199.3337137412067 EHart = 95.9027905109250 Exc = -15.4887962856745 Eec = -479.3541486518396 Etot = Ekin + EHart + Exc + Eec Etot = -199.6064406853824 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 702.6416609385 702.6416609385 L=0, dif of log deris for semi local = 2.5537745508 2.5537745508 L=1, dif of log deris for all electrons = 280.7926874091 301.0843870724 L=1, dif of log deris for semi local = 179.0992227357 134.7134824708 L=2, dif of log deris for all electrons = 28.7351421510 28.1663358543 L=2, dif of log deris for semi local = 31.7538456258 32.5168992703 *********************************************************** ** Core electron densities for PCC ** ***********************************************************