*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C4.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO 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 -7.500 grid.xmax 1.792 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 9 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 1.40000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 16.00000 num.of.partition 2400 matching.point.ratio 0.77000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.7866571907266 n= 2 l= 0 -0.3914381431576 n= 2 l= 1 -0.0686289883873 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20.4934486445430 Ekin = 37.7867187459192 EHart = 18.3934817157878 Exc = -4.8588440365561 Eec = -88.6720417965560 Etot = Ekin + EHart + Exc + Eec Etot = -37.3506853714051 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.39016546630343 l mu 0 1 0.81547945072380 l mu 0 2 2.66394309437488 l mu 0 3 5.14258751411560 l mu 0 4 8.15817860706974 l mu 1 0 -0.06752280516059 l mu 1 1 0.94193088430497 l mu 1 2 2.70302976754017 l mu 1 3 5.24277701379149 l mu 1 4 8.54112138406960 l mu 2 0 0.76500617860127 l mu 2 1 2.17824963536844 l mu 2 2 4.30242669803291 l mu 2 3 7.14018215657463 l mu 2 4 10.68768744938918 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5