*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lib_TM8.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 3 max.ocupied.N 2 total.electron 3.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 6500 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.30000 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 2.30000 local.origin.ratio 8.00000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.50000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 10000.00000 rising.edge 0.30000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -3.8044123100778 (Hartree) NormRD= 0.0045666131106 SCF= 2 Eeigen= -3.8869868499396 (Hartree) NormRD= 0.0041553153077 SCF= 3 Eeigen= -3.8865437214087 (Hartree) NormRD= 0.0040586936929 SCF= 4 Eeigen= -3.8675643689522 (Hartree) NormRD= 0.0009935948608 SCF= 5 Eeigen= -3.8516515802688 (Hartree) NormRD= 0.0001012579556 SCF= 6 Eeigen= -3.8426554862387 (Hartree) NormRD= 0.0034673376189 SCF= 7 Eeigen= -3.8409156557156 (Hartree) NormRD= 0.0033295983985 SCF= 8 Eeigen= -3.7980852131525 (Hartree) NormRD= 0.0012263651652 SCF= 9 Eeigen= -3.8396670082054 (Hartree) NormRD= 0.0031972495613 SCF= 10 Eeigen= -3.8212083037720 (Hartree) NormRD= 0.0019359861943 SCF= 11 Eeigen= -3.7874129857090 (Hartree) NormRD= 0.0003739424645 SCF= 12 Eeigen= -3.7754646138129 (Hartree) NormRD= 0.0000353016393 SCF= 13 Eeigen= -3.7746940414189 (Hartree) NormRD= 0.0000019700422 SCF= 14 Eeigen= -3.7753679972067 (Hartree) NormRD= 0.0000000845133 SCF= 15 Eeigen= -3.7756700995042 (Hartree) NormRD= 0.0000000037464 SCF= 16 Eeigen= -3.7757548965243 (Hartree) NormRD= 0.0000000002029 SCF= 17 Eeigen= -3.7757864337668 (Hartree) NormRD= 0.0000000000088 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8632831480550 n= 2 l= 0 -0.0874890609887 n= 2 l= 1 -0.0109512143248 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.7757864337668 Ekin = 7.2637809110434 EHart = 4.0373625468060 Exc = -1.6593045273950 Eec = -16.9347736630493 Etot = Ekin + EHart + Exc + Eec Etot = -7.2929347325950 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.08704026577664 l mu 0 1 0.21162476066565 l mu 0 2 0.67877317622143 l mu 0 3 1.29964541656995 l mu 0 4 2.05010254228018 l mu 1 0 -0.01019046829159 l mu 1 1 0.25541462121897 l mu 1 2 0.68958904073910 l mu 1 3 1.29765749854308 l mu 1 4 2.08098677720823 l mu 2 0 0.15474675605534 l mu 2 1 0.53011816460206 l mu 2 2 1.08983357628402 l mu 2 3 1.82923011767989 l mu 2 4 2.74009338548288 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5