*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 2.140 grid.num 9000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.40000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 ON pcc.ratio 0.15000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.50000 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=-13.8504034144116 (Hartree) NormRD= 0.0003632000286 SCF= 2 Eeigen=-13.9674778165654 (Hartree) NormRD= 0.0001241837729 SCF= 3 Eeigen=-13.9672928851059 (Hartree) NormRD= 0.0001235728537 SCF= 4 Eeigen=-13.9297947002803 (Hartree) NormRD= 0.0000320889954 SCF= 5 Eeigen=-13.9022595150807 (Hartree) NormRD= 0.0000050614272 SCF= 6 Eeigen=-13.8895654455345 (Hartree) NormRD= 0.0000011666451 SCF= 7 Eeigen=-13.8848222420964 (Hartree) NormRD= 0.0000002339406 SCF= 8 Eeigen=-13.8841321566589 (Hartree) NormRD= 0.0000000108568 SCF= 9 Eeigen=-13.8840426588009 (Hartree) NormRD= 0.0000000004754 SCF= 10 Eeigen=-13.8839825898887 (Hartree) NormRD= 0.0000000000254 SCF= 11 Eeigen=-13.8839794183986 (Hartree) NormRD= 0.0000000000098 SCF= 12 Eeigen=-13.8839793551791 (Hartree) NormRD= 0.0000000000096 SCF= 13 Eeigen=-13.8839793479185 (Hartree) NormRD= 0.0000000000096 SCF= 14 Eeigen=-13.8839793406643 (Hartree) NormRD= 0.0000000000096 SCF= 15 Eeigen=-13.8839793334179 (Hartree) NormRD= 0.0000000000096 SCF= 16 Eeigen=-13.8839793261792 (Hartree) NormRD= 0.0000000000095 SCF= 17 Eeigen=-13.8839793189482 (Hartree) NormRD= 0.0000000000095 SCF= 18 Eeigen=-13.8839793117249 (Hartree) NormRD= 0.0000000000095 SCF= 19 Eeigen=-13.8839793045092 (Hartree) NormRD= 0.0000000000095 SCF= 20 Eeigen=-13.8839792973012 (Hartree) NormRD= 0.0000000000095 SCF= 21 Eeigen=-13.8839792901010 (Hartree) NormRD= 0.0000000000094 SCF= 22 Eeigen=-13.8839792829083 (Hartree) NormRD= 0.0000000000094 SCF= 23 Eeigen=-13.8839792757234 (Hartree) NormRD= 0.0000000000094 SCF= 24 Eeigen=-13.8839792685460 (Hartree) NormRD= 0.0000000000094 SCF= 25 Eeigen=-13.8839792613764 (Hartree) NormRD= 0.0000000000094 SCF= 26 Eeigen=-13.8839792542144 (Hartree) NormRD= 0.0000000000094 SCF= 27 Eeigen=-13.8839792470598 (Hartree) NormRD= 0.0000000000093 SCF= 28 Eeigen=-13.8839792399130 (Hartree) NormRD= 0.0000000000093 SCF= 29 Eeigen=-13.8839792327738 (Hartree) NormRD= 0.0000000000093 SCF= 30 Eeigen=-13.8839792256422 (Hartree) NormRD= 0.0000000000093 SCF= 31 Eeigen=-13.8839792185181 (Hartree) NormRD= 0.0000000000093 SCF= 32 Eeigen=-13.8839792114018 (Hartree) NormRD= 0.0000000000092 SCF= 33 Eeigen=-13.8839792042927 (Hartree) NormRD= 0.0000000000092 SCF= 34 Eeigen=-13.8839791971914 (Hartree) NormRD= 0.0000000000092 SCF= 35 Eeigen=-13.8839791900976 (Hartree) NormRD= 0.0000000000092 SCF= 36 Eeigen=-13.8839791830113 (Hartree) NormRD= 0.0000000000092 SCF= 37 Eeigen=-13.8839791759327 (Hartree) NormRD= 0.0000000000092 SCF= 38 Eeigen=-13.8839791688615 (Hartree) NormRD= 0.0000000000091 SCF= 39 Eeigen=-13.8839791617979 (Hartree) NormRD= 0.0000000000091 SCF= 40 Eeigen=-13.8839791547417 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.5497007499224 n= 2 l= 0 -0.3322630659471 n= 2 l= 1 -0.1200515230027 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.8839791547417 Ekin = 24.2101613399787 EHart = 11.5959369131805 Exc = -3.5412182311767 Eec = -56.6260808300354 Etot = Ekin + EHart + Exc + Eec Etot = -24.3612008080529 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.33121650845437 l mu 0 1 0.18652183770202 l mu 0 2 0.83115435977259 l mu 0 3 1.76016712720956 l mu 0 4 2.94352457567125 l mu 1 0 -0.11953484393071 l mu 1 1 0.27103836520641 l mu 1 2 0.88649993391579 l mu 1 3 1.77271564565965 l mu 1 4 2.92641422768258 l mu 2 0 0.25463109630847 l mu 2 1 0.76063617786669 l mu 2 2 1.52808432838802 l mu 2 3 2.55619425461715 l mu 2 4 3.84198459879730 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5