*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< 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 GR-Pulay 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 9 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 1.30000 local.origin.ratio 4.00000 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 ON pcc.ratio 0.25000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.2044548083274 (Hartree) NormRD= 0.0009139303309 SCF= 2 Eeigen=-21.3316877475131 (Hartree) NormRD= 0.0002334361985 SCF= 3 Eeigen=-21.3317031555061 (Hartree) NormRD= 0.0002327960465 SCF= 4 Eeigen=-21.3368566221855 (Hartree) NormRD= 0.0000557616645 SCF= 5 Eeigen=-21.3359093492536 (Hartree) NormRD= 0.0000056260993 SCF= 6 Eeigen=-21.3347290946049 (Hartree) NormRD= 0.0000003147991 SCF= 7 Eeigen=-21.3346356859655 (Hartree) NormRD= 0.0000000130196 SCF= 8 Eeigen=-21.3345666923869 (Hartree) NormRD= 0.0000000005425 SCF= 9 Eeigen=-21.3345554678566 (Hartree) NormRD= 0.0000000000166 SCF= 10 Eeigen=-21.3345596865595 (Hartree) NormRD= 0.0000000000055 SCF= 11 Eeigen=-21.3345506660626 (Hartree) NormRD= 0.0000000000055 SCF= 12 Eeigen=-21.3345420122970 (Hartree) NormRD= 0.0000000000039 SCF= 13 Eeigen=-21.3345641516299 (Hartree) NormRD= 0.0000000000039 SCF= 14 Eeigen=-21.3345528878806 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -9.9647503582759 -9.9647503582759 n= 2 l= 0 -0.5028380543213 -0.5028380543213 n= 2 l= 1 -0.1995247433324 -0.1998513193538 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.3345528878806 Ekin = 37.1973453357588 EHart = 17.6459648594806 Exc = -4.7327065168448 Eec = -87.5926270456441 Etot = Ekin + EHart + Exc + Eec Etot = -37.4820233672494 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.7739053916 0.7739053916 L=0, dif of log deris for semi local = 0.0030353888 0.0030353888 L=1, dif of log deris for all electrons = 2.6228134126 2.1972977173 L=1, dif of log deris for semi local = 1.3001037572 1.3986439125 *********************************************************** ** Core electron densities for PCC ** ***********************************************************