*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< 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=-20.9300059281015 (Hartree) NormRD= 0.0223695817948 SCF= 3 Eeigen=-20.9301059304319 (Hartree) NormRD= 0.0223191863969 SCF= 4 Eeigen=-20.9740178933462 (Hartree) NormRD= 0.0055784227440 SCF= 5 Eeigen=-20.9988505394794 (Hartree) NormRD= 0.0006306280282 SCF= 6 Eeigen=-21.0068251347962 (Hartree) NormRD= 0.0000410885154 SCF= 7 Eeigen=-21.0091380437682 (Hartree) NormRD= 0.0000017466193 SCF= 8 Eeigen=-21.0095796847145 (Hartree) NormRD= 0.0000000553697 SCF= 9 Eeigen=-21.0096728316981 (Hartree) NormRD= 0.0000000013930 SCF= 10 Eeigen=-21.0096831248561 (Hartree) NormRD= 0.0000000000327 SCF= 11 Eeigen=-21.0096889026238 (Hartree) NormRD= 0.0000000000327 SCF= 12 Eeigen=-21.0096858793160 (Hartree) NormRD= 0.0000000000001 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -9.7854728235624 -9.7854728235624 n= 2 l= 0 -0.5055833104304 -0.5055833104304 n= 2 l= 1 -0.2136197746617 -0.2139538366686 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.0096858793160 Ekin = 36.2572102649993 EHart = 17.5654832134504 Exc = -4.6978490399885 Eec = -86.6020620220695 Etot = Ekin + EHart + Exc + Eec Etot = -37.4772175836083 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.5415509546 0.5415509546 L=0, dif of log deris for semi local = 0.0014366482 0.0014366482 L=1, dif of log deris for all electrons = 6.5995058976 5.6958172153 L=1, dif of log deris for semi local = 1.9783495179 2.1483195986 *********************************************************** ** Core electron densities for PCC ** ***********************************************************