*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name E Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 0 max.ocupied.N 1 total.electron 0.0000 valence.electron 0.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 10000 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 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 1 Blochl.projector.num 1 local.type Polynomial local.part.vps 1 local.cutoff 0.80000 local.origin.ratio 3.00000 log.deri.RadF.calc OFF log.deri.MinE -3.00000 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 OFF pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= 0.0000000000000 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = 0.0000000000000 Ekin = 0.0000000000000 EHart = 0.0000000000000 Exc = -0.0000000000000 Eec = -0.0000000000000 Etot = Ekin + EHart + Exc + Eec Etot = -0.0000000000000 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** ***********************************************************