*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B6.5 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 2.140 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 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=-13.8452752015706 (Hartree) NormRD= 0.0002073160928 SCF= 2 Eeigen=-13.9623856839047 (Hartree) NormRD= 0.0000811705312 SCF= 3 Eeigen=-13.9621927104192 (Hartree) NormRD= 0.0000807304034 SCF= 4 Eeigen=-13.9266980789336 (Hartree) NormRD= 0.0000219661544 SCF= 5 Eeigen=-13.8998165881873 (Hartree) NormRD= 0.0000046806619 SCF= 6 Eeigen=-13.8865609428796 (Hartree) NormRD= 0.0000014066694 SCF= 7 Eeigen=-13.8820744729538 (Hartree) NormRD= 0.0000001466074 SCF= 8 Eeigen=-13.8822025414475 (Hartree) NormRD= 0.0000000026972 SCF= 9 Eeigen=-13.8820057969381 (Hartree) NormRD= 0.0000000002211 SCF= 10 Eeigen=-13.8820093384670 (Hartree) NormRD= 0.0000000000066 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.5487302139423 n= 2 l= 0 -0.3321931613334 n= 2 l= 1 -0.1201625879156 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.8820093384670 Ekin = 24.1865461773462 EHart = 11.5923900457570 Exc = -3.5399198450065 Eec = -56.5950562990331 Etot = Ekin + EHart + Exc + Eec Etot = -24.3560399209364 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.33101377324433 l mu 0 1 0.18670664851908 l mu 0 2 0.83158804888220 l mu 0 3 1.76094263149815 l mu 0 4 2.94473677030884 l mu 1 0 -0.11957894441632 l mu 1 1 0.27119718810414 l mu 1 2 0.88699721669504 l mu 1 3 1.77371657627497 l mu 1 4 2.92808838577968 l mu 2 0 0.25575335344747 l mu 2 1 0.76789462674315 l mu 2 2 1.55065420249311 l mu 2 3 2.60559282830191 l mu 2 4 3.92929455761563 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5