*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B5.0 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 1.946 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 5.00000 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=-13.8097385423070 (Hartree) NormRD= 0.0017791376104 SCF= 2 Eeigen=-13.9284189861588 (Hartree) NormRD= 0.0014617354681 SCF= 3 Eeigen=-13.9260379158105 (Hartree) NormRD= 0.0014370881882 SCF= 4 Eeigen=-13.7859788340831 (Hartree) NormRD= 0.0003744725371 SCF= 5 Eeigen=-13.6823957517439 (Hartree) NormRD= 0.0000604666258 SCF= 6 Eeigen=-13.6342403630219 (Hartree) NormRD= 0.0000128685239 SCF= 7 Eeigen=-13.6171243090619 (Hartree) NormRD= 0.0000020367962 SCF= 8 Eeigen=-13.6149689956648 (Hartree) NormRD= 0.0000000773681 SCF= 9 Eeigen=-13.6147904776147 (Hartree) NormRD= 0.0000000030667 SCF= 10 Eeigen=-13.6147050151834 (Hartree) NormRD= 0.0000000001614 SCF= 11 Eeigen=-13.6147044165595 (Hartree) NormRD= 0.0000000000061 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.4829983872124 n= 2 l= 0 -0.2902327646568 n= 2 l= 1 -0.0682421128210 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.6147044165595 Ekin = 24.3811747922326 EHart = 11.8343316508217 Exc = -3.5851624997543 Eec = -56.9470009396564 Etot = Ekin + EHart + Exc + Eec Etot = -24.3166569963564 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.28907071115026 l mu 0 1 0.48225870224093 l mu 0 2 1.65643189489180 l mu 0 3 3.27002125345836 l mu 0 4 5.25041971192150 l mu 1 0 -0.06718957822341 l mu 1 1 0.57553875640839 l mu 1 2 1.66979224383013 l mu 1 3 3.23263237106714 l mu 1 4 5.26543785849554 l mu 2 0 0.45765124383920 l mu 2 1 1.36823643338559 l mu 2 2 2.75421495620995 l mu 2 3 4.61085712069417 l mu 2 4 6.92044476201827 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5