*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B4.0 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 1.792 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 4.00000 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=-13.7022507076586 (Hartree) NormRD= 0.0109825539631 SCF= 2 Eeigen=-13.8221976322345 (Hartree) NormRD= 0.0099613393203 SCF= 3 Eeigen=-13.8116909032585 (Hartree) NormRD= 0.0096711374682 SCF= 4 Eeigen=-13.4558451322900 (Hartree) NormRD= 0.0024727438461 SCF= 5 Eeigen=-13.1984245367212 (Hartree) NormRD= 0.0003588135760 SCF= 6 Eeigen=-13.0834798803235 (Hartree) NormRD= 0.0000552137842 SCF= 7 Eeigen=-13.0450877005540 (Hartree) NormRD= 0.0000072614446 SCF= 8 Eeigen=-13.0377683765580 (Hartree) NormRD= 0.0000003809167 SCF= 9 Eeigen=-13.0371768378851 (Hartree) NormRD= 0.0000000158206 SCF= 10 Eeigen=-13.0370561581547 (Hartree) NormRD= 0.0000000007534 SCF= 11 Eeigen=-13.0370243677618 (Hartree) NormRD= 0.0000000000339 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.3486779876665 n= 2 l= 0 -0.1922560277773 n= 2 l= 1 0.0448436631257 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.0370243677618 Ekin = 24.8883352743776 EHart = 12.3098377660422 Exc = -3.6752468603104 Eec = -57.7092586669113 Etot = Ekin + EHart + Exc + Eec Etot = -24.1863324868019 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.19086123908810 l mu 0 1 1.01421885116245 l mu 0 2 2.92643287031454 l mu 0 3 5.41612021265454 l mu 0 4 8.42209715652545 l mu 1 0 0.04662749157246 l mu 1 1 1.07789153957539 l mu 1 2 2.86879344695595 l mu 1 3 5.42369610753886 l mu 1 4 8.73047494156760 l mu 2 0 0.77427575367667 l mu 2 1 2.27750903695152 l mu 2 2 4.54615526222403 l mu 2 3 7.54683389120247 l mu 2 4 11.23598396464237 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5