*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B5.5 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 2.015 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 5.50000 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=-13.8341800820168 (Hartree) NormRD= 0.0009595727853 SCF= 2 Eeigen=-13.9521970320116 (Hartree) NormRD= 0.0006456890651 SCF= 3 Eeigen=-13.9513335300348 (Hartree) NormRD= 0.0006394578406 SCF= 4 Eeigen=-13.8622836607415 (Hartree) NormRD= 0.0001652724962 SCF= 5 Eeigen=-13.7958535165707 (Hartree) NormRD= 0.0000246759004 SCF= 6 Eeigen=-13.7645845578445 (Hartree) NormRD= 0.0000052837967 SCF= 7 Eeigen=-13.7525107831096 (Hartree) NormRD= 0.0000011228403 SCF= 8 Eeigen=-13.7504358659220 (Hartree) NormRD= 0.0000000538613 SCF= 9 Eeigen=-13.7503364856808 (Hartree) NormRD= 0.0000000020777 SCF= 10 Eeigen=-13.7502517103202 (Hartree) NormRD= 0.0000000001082 SCF= 11 Eeigen=-13.7502484017957 (Hartree) NormRD= 0.0000000000042 SCF= 12 Eeigen=-13.7502480672090 (Hartree) NormRD= 0.0000000000035 SCF= 13 Eeigen=-13.7502480637083 (Hartree) NormRD= 0.0000000000035 SCF= 14 Eeigen=-13.7502480602116 (Hartree) NormRD= 0.0000000000035 SCF= 15 Eeigen=-13.7502480567186 (Hartree) NormRD= 0.0000000000035 SCF= 16 Eeigen=-13.7502480532302 (Hartree) NormRD= 0.0000000000035 SCF= 17 Eeigen=-13.7502480497441 (Hartree) NormRD= 0.0000000000035 SCF= 18 Eeigen=-13.7502480462624 (Hartree) NormRD= 0.0000000000035 SCF= 19 Eeigen=-13.7502480427846 (Hartree) NormRD= 0.0000000000035 SCF= 20 Eeigen=-13.7502480393106 (Hartree) NormRD= 0.0000000000034 SCF= 21 Eeigen=-13.7502480358404 (Hartree) NormRD= 0.0000000000034 SCF= 22 Eeigen=-13.7502480323740 (Hartree) NormRD= 0.0000000000034 SCF= 23 Eeigen=-13.7502480289126 (Hartree) NormRD= 0.0000000000034 SCF= 24 Eeigen=-13.7502480254524 (Hartree) NormRD= 0.0000000000034 SCF= 25 Eeigen=-13.7502480219972 (Hartree) NormRD= 0.0000000000034 SCF= 26 Eeigen=-13.7502480185459 (Hartree) NormRD= 0.0000000000034 SCF= 27 Eeigen=-13.7502480150983 (Hartree) NormRD= 0.0000000000034 SCF= 28 Eeigen=-13.7502480116544 (Hartree) NormRD= 0.0000000000034 SCF= 29 Eeigen=-13.7502480082143 (Hartree) NormRD= 0.0000000000034 SCF= 30 Eeigen=-13.7502480047780 (Hartree) NormRD= 0.0000000000034 SCF= 31 Eeigen=-13.7502480013454 (Hartree) NormRD= 0.0000000000034 SCF= 32 Eeigen=-13.7502479979165 (Hartree) NormRD= 0.0000000000034 SCF= 33 Eeigen=-13.7502479944914 (Hartree) NormRD= 0.0000000000034 SCF= 34 Eeigen=-13.7502479910700 (Hartree) NormRD= 0.0000000000034 SCF= 35 Eeigen=-13.7502479876523 (Hartree) NormRD= 0.0000000000033 SCF= 36 Eeigen=-13.7502479842383 (Hartree) NormRD= 0.0000000000033 SCF= 37 Eeigen=-13.7502479808281 (Hartree) NormRD= 0.0000000000033 SCF= 38 Eeigen=-13.7502479774215 (Hartree) NormRD= 0.0000000000033 SCF= 39 Eeigen=-13.7502479740186 (Hartree) NormRD= 0.0000000000033 SCF= 40 Eeigen=-13.7502479706195 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.5165523376788 n= 2 l= 0 -0.3115392877422 n= 2 l= 1 -0.0940647197776 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.7502479706195 Ekin = 24.3015484541383 EHart = 11.7193756821877 Exc = -3.5642063261065 Eec = -56.8007104547518 Etot = Ekin + EHart + Exc + Eec Etot = -24.3439926445323 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.31052749578584 l mu 0 1 0.34468709525964 l mu 0 2 1.29119724258575 l mu 0 3 2.61629707413126 l mu 0 4 4.26686092231221 l mu 1 0 -0.09331821930518 l mu 1 1 0.43811244670647 l mu 1 2 1.32560387158801 l mu 1 3 2.59545121861544 l mu 1 4 4.24765799293045 l mu 2 0 0.36618764640504 l mu 2 1 1.09095890816095 l mu 2 2 2.18505788926640 l mu 2 3 3.64628780554012 l mu 2 4 5.47005283754577 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5