*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B6.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 5 max.ocupied.N 2 total.electron 5.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 8000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 5.00000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 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 *************************************************** SCF= 1 Eeigen=-13.8394827085544 (Hartree) NormRD= 0.0003580137317 SCF= 2 Eeigen=-13.9570097729473 (Hartree) NormRD= 0.0002129648987 SCF= 3 Eeigen=-13.9565625146079 (Hartree) NormRD= 0.0002112624533 SCF= 4 Eeigen=-13.9008326228828 (Hartree) NormRD= 0.0000564592975 SCF= 5 Eeigen=-13.8588398671529 (Hartree) NormRD= 0.0000107438383 SCF= 6 Eeigen=-13.8384896420817 (Hartree) NormRD= 0.0000029816158 SCF= 7 Eeigen=-13.8311492938691 (Hartree) NormRD= 0.0000004090865 SCF= 8 Eeigen=-13.8309935284511 (Hartree) NormRD= 0.0000000092553 SCF= 9 Eeigen=-13.8307784425530 (Hartree) NormRD= 0.0000000005381 SCF= 10 Eeigen=-13.8307611325522 (Hartree) NormRD= 0.0000000000212 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.5359676041969 n= 2 l= 0 -0.3243100100666 n= 2 l= 1 -0.1102059040251 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.8307611325522 Ekin = 24.2197519749946 EHart = 11.6403545390654 Exc = -3.5488182002722 Eec = -56.6612984819143 Etot = Ekin + EHart + Exc + Eec Etot = -24.3500101681265 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.32315691558059 l mu 0 1 0.25165705284992 l mu 0 2 1.02763150818725 l mu 0 3 2.13082273855544 l mu 0 4 3.52215730296189 l mu 1 0 -0.10951072474903 l mu 1 1 0.34144759535975 l mu 1 2 1.07536930295190 l mu 1 3 2.12841209474552 l mu 1 4 3.49880927913122 l mu 2 0 0.30392700263053 l mu 2 1 0.91346894752567 l mu 2 2 1.84420533948339 l mu 2 3 3.09718606506305 l mu 2 4 4.66637875428811 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5