*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.500 grid.num 6000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 1 Blochl.projector.num 2 local.type Simple local.part.vps 0 local.cutoff 0.80000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.2011389299598 (Hartree) NormRD= 0.0000144750766 SCF= 2 Eeigen= -0.2642403780659 (Hartree) NormRD= 0.0001658623591 SCF= 3 Eeigen= -0.2642317670469 (Hartree) NormRD= 0.0001654505047 SCF= 4 Eeigen= -0.2606979179992 (Hartree) NormRD= 0.0000436140302 SCF= 5 Eeigen= -0.2583517385238 (Hartree) NormRD= 0.0000051651431 SCF= 6 Eeigen= -0.2575529068034 (Hartree) NormRD= 0.0000003792400 SCF= 7 Eeigen= -0.2573850310496 (Hartree) NormRD= 0.0000000237850 SCF= 8 Eeigen= -0.2573640262887 (Hartree) NormRD= 0.0000000015500 SCF= 9 Eeigen= -0.2573630176501 (Hartree) NormRD= 0.0000000000843 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -0.2573630176501 -0.2573630176501 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.2573630176501 Ekin = 0.4537916924196 EHart = 0.2915240565199 Exc = -0.2764869019861 Eec = -0.9517936434643 Etot = Ekin + EHart + Exc + Eec Etot = -0.4829647965110 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0198744862 0.0198744862 L=0, dif of log deris for semi local = 0.0000000000 0.0000000000