*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B6.0 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 2.079 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 6.00000 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=-13.8446208778707 (Hartree) NormRD= 0.0005307273516 SCF= 2 Eeigen=-13.9621115445410 (Hartree) NormRD= 0.0002714630207 SCF= 3 Eeigen=-13.9617318406859 (Hartree) NormRD= 0.0002696616455 SCF= 4 Eeigen=-13.9047008288041 (Hartree) NormRD= 0.0000698037250 SCF= 5 Eeigen=-13.8621463049432 (Hartree) NormRD= 0.0000105533197 SCF= 6 Eeigen=-13.8420672052744 (Hartree) NormRD= 0.0000023946023 SCF= 7 Eeigen=-13.8341746721972 (Hartree) NormRD= 0.0000005347362 SCF= 8 Eeigen=-13.8328832008263 (Hartree) NormRD= 0.0000000254641 SCF= 9 Eeigen=-13.8327921594433 (Hartree) NormRD= 0.0000000010788 SCF= 10 Eeigen=-13.8327196744515 (Hartree) NormRD= 0.0000000000538 SCF= 11 Eeigen=-13.8327120746400 (Hartree) NormRD= 0.0000000000023 SCF= 12 Eeigen=-13.8327119309567 (Hartree) NormRD= 0.0000000000021 SCF= 13 Eeigen=-13.8327119274709 (Hartree) NormRD= 0.0000000000021 SCF= 14 Eeigen=-13.8327119239890 (Hartree) NormRD= 0.0000000000021 SCF= 15 Eeigen=-13.8327119205110 (Hartree) NormRD= 0.0000000000021 SCF= 16 Eeigen=-13.8327119170372 (Hartree) NormRD= 0.0000000000021 SCF= 17 Eeigen=-13.8327119135665 (Hartree) NormRD= 0.0000000000021 SCF= 18 Eeigen=-13.8327119101001 (Hartree) NormRD= 0.0000000000021 SCF= 19 Eeigen=-13.8327119066375 (Hartree) NormRD= 0.0000000000021 SCF= 20 Eeigen=-13.8327119031789 (Hartree) NormRD= 0.0000000000021 SCF= 21 Eeigen=-13.8327118997240 (Hartree) NormRD= 0.0000000000021 SCF= 22 Eeigen=-13.8327118962730 (Hartree) NormRD= 0.0000000000021 SCF= 23 Eeigen=-13.8327118928258 (Hartree) NormRD= 0.0000000000021 SCF= 24 Eeigen=-13.8327118893824 (Hartree) NormRD= 0.0000000000021 SCF= 25 Eeigen=-13.8327118859429 (Hartree) NormRD= 0.0000000000021 SCF= 26 Eeigen=-13.8327118825072 (Hartree) NormRD= 0.0000000000021 SCF= 27 Eeigen=-13.8327118790753 (Hartree) NormRD= 0.0000000000021 SCF= 28 Eeigen=-13.8327118756473 (Hartree) NormRD= 0.0000000000021 SCF= 29 Eeigen=-13.8327118722230 (Hartree) NormRD= 0.0000000000021 SCF= 30 Eeigen=-13.8327118688026 (Hartree) NormRD= 0.0000000000020 SCF= 31 Eeigen=-13.8327118653860 (Hartree) NormRD= 0.0000000000020 SCF= 32 Eeigen=-13.8327118619731 (Hartree) NormRD= 0.0000000000020 SCF= 33 Eeigen=-13.8327118585641 (Hartree) NormRD= 0.0000000000020 SCF= 34 Eeigen=-13.8327118551589 (Hartree) NormRD= 0.0000000000020 SCF= 35 Eeigen=-13.8327118517574 (Hartree) NormRD= 0.0000000000020 SCF= 36 Eeigen=-13.8327118483598 (Hartree) NormRD= 0.0000000000020 SCF= 37 Eeigen=-13.8327118449659 (Hartree) NormRD= 0.0000000000020 SCF= 38 Eeigen=-13.8327118415757 (Hartree) NormRD= 0.0000000000020 SCF= 39 Eeigen=-13.8327118381893 (Hartree) NormRD= 0.0000000000020 SCF= 40 Eeigen=-13.8327118348067 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.5369377005589 n= 2 l= 0 -0.3243754814316 n= 2 l= 1 -0.1100854708255 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.8327118348067 Ekin = 24.2432924666671 EHart = 11.6439299353461 Exc = -3.5501207976003 Eec = -56.6923450308818 Etot = Ekin + EHart + Exc + Eec Etot = -24.3552434264689 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.32335292313518 l mu 0 1 0.25143658949826 l mu 0 2 1.02711839981787 l mu 0 3 2.12990696410860 l mu 0 4 3.52073637347191 l mu 1 0 -0.10947045661418 l mu 1 1 0.34125486172227 l mu 1 2 1.07477465365832 l mu 1 3 2.12722183598647 l mu 1 4 3.49682728045585 l mu 2 0 0.30234598466595 l mu 2 1 0.90316053081243 l mu 2 2 1.81247110620401 l mu 2 3 3.02899308452327 l mu 2 4 4.54888387712579 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5