*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 3.50000 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 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -85.5168410361433 -85.5168410361433 n= 2 l= 0 -7.6220243646017 -7.6220243646017 n= 2 l= 1 -5.8003222701015 -5.8462257301035 n= 3 l= 0 -0.6301259393747 -0.6301259393747 n= 3 l= 1 -0.2713830668776 -0.2744942230480 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -223.5693812607057 Ekin = 392.2703846844811 EHart = 177.4047567426319 Exc = -21.4927085751496 Eec = -943.5694166730656 Etot = Ekin + EHart + Exc + Eec Etot = -395.3869838211022 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 36.2473524591 36.2473524591 L=0, dif of log deris for semi local = 0.0027892297 0.0027892297 L=1, dif of log deris for all electrons = 392.0685327858 571.3417053329 L=1, dif of log deris for semi local = 26.6580766520 5.8672512361 L=2, dif of log deris for all electrons = 70469.4184052356 17902.8278051012 L=2, dif of log deris for semi local = 49033.4480089451 11052.7186083873 *********************************************************** ** Core electron densities for PCC ** ***********************************************************