*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H_BHS Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< 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 Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type BHS number.vps 1 local.part.vps 0 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 2.00000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 1 num.pao 4 radial.cutoff.pao 4.00000 height.of.wall 6000.00000 rising.edge 0.50000 search.stepE 0.00010 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.2011336917595 (Hartree) NormRD= 0.0000145334432 SCF= 2 Eeigen= -0.2343350026193 (Hartree) NormRD= 0.0000000079112 SCF= 3 Eeigen= -0.2343352093174 (Hartree) NormRD= 0.0000000078602 SCF= 4 Eeigen= -0.2343349753412 (Hartree) NormRD= 0.0000000073963 SCF= 5 Eeigen= -0.2343264460218 (Hartree) NormRD= 0.0000000039135 SCF= 6 Eeigen= -0.2343216315881 (Hartree) NormRD= 0.0000000005554 SCF= 7 Eeigen= -0.2343242229312 (Hartree) NormRD= 0.0000000000417 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.2343242229312 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.2343242229312 Ekin = 0.4246441917421 EHart = 0.2828936765125 Exc = -0.2330611931166 Eec = -0.9210740409637 Etot = Ekin + EHart + Exc + Eec Etot = -0.4465973658257 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 0