*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C3.5 Log.print OFF <<< Calculation type >>> 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 -7.000 grid.xmax 1.705 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 TM number.vps 2 local.part.vps 1 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 3.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00100 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-20.9654502839897 (Hartree) NormRD= 0.0244777189266 SCF= 2 Eeigen=-21.0885304594785 (Hartree) NormRD= 0.0224773725952 SCF= 3 Eeigen=-20.9890298143147 (Hartree) NormRD= 0.0186202642266 SCF= 4 Eeigen=-20.4577121690652 (Hartree) NormRD= 0.0044295855435 SCF= 5 Eeigen=-20.0940921640780 (Hartree) NormRD= 0.0006589218578 SCF= 6 Eeigen=-19.9327302400217 (Hartree) NormRD= 0.0001248920288 SCF= 7 Eeigen=-19.8765165550775 (Hartree) NormRD= 0.0000187718315 SCF= 8 Eeigen=-19.8667025380370 (Hartree) NormRD= 0.0000007916524 SCF= 9 Eeigen=-19.8654840886203 (Hartree) NormRD= 0.0000000296814 SCF= 10 Eeigen=-19.8651477320591 (Hartree) NormRD= 0.0000000013124 SCF= 11 Eeigen=-19.8650899238438 (Hartree) NormRD= 0.0000000000538 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.6601589732121 n= 2 l= 0 -0.3034564460464 n= 2 l= 1 0.0310704573367 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19.8650899238438 Ekin = 38.2749899814348 EHart = 18.9019955635219 Exc = -4.9453405496687 Eec = -89.4335426006129 Etot = Ekin + EHart + Exc + Eec Etot = -37.2018976053249 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.30180325560501 l mu 0 1 1.26148708809683 l mu 0 2 3.67009573925776 l mu 0 3 6.77886729992760 l mu 0 4 10.72044377793095 l mu 1 0 0.02914934194604 l mu 1 1 1.38444836748158 l mu 1 2 3.84496194971093 l mu 1 3 7.33254804361461 l mu 1 4 11.69725975168163 l mu 2 0 1.04439977372208 l mu 2 1 2.96943332398432 l mu 2 2 5.88276379502366 l mu 2 3 9.79686662400286 l mu 2 4 14.63219334519159 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5