*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lib_TM9.0 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 2.398 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 9.00000 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= -3.8100787797550 (Hartree) NormRD= 0.0181423845275 SCF= 2 Eeigen= -3.8920998809451 (Hartree) NormRD= 0.0180471500595 SCF= 3 Eeigen= -3.9111128356728 (Hartree) NormRD= 0.0007669431505 SCF= 4 Eeigen= -3.8893462956206 (Hartree) NormRD= 0.0004843279711 SCF= 5 Eeigen= -3.8450700795887 (Hartree) NormRD= 0.0001002134352 SCF= 6 Eeigen= -3.8247558154675 (Hartree) NormRD= 0.0000101967058 SCF= 7 Eeigen= -3.8210450018037 (Hartree) NormRD= 0.0000005993084 SCF= 8 Eeigen= -3.8210171021213 (Hartree) NormRD= 0.0000000278963 SCF= 9 Eeigen= -3.8211753496329 (Hartree) NormRD= 0.0000000014379 SCF= 10 Eeigen= -3.8212339852542 (Hartree) NormRD= 0.0000000000740 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8791697842245 n= 2 l= 0 -0.0990517082325 n= 2 l= 1 -0.0267371253778 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.8212339852542 Ekin = 7.2380443974749 EHart = 3.9972503894395 Exc = -1.6513082721239 Eec = -16.8846695248328 Etot = Ekin + EHart + Exc + Eec Etot = -7.3006830100423 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.09865807338883 l mu 0 1 0.13794026726607 l mu 0 2 0.49961160724041 l mu 0 3 0.99254963240423 l mu 0 4 1.59615500247690 l mu 1 0 -0.02612711780579 l mu 1 1 0.18190628504892 l mu 1 2 0.51990266723345 l mu 1 3 0.99367117195008 l mu 1 4 1.60405535367789 l mu 2 0 0.11170082177051 l mu 2 1 0.40052073294726 l mu 2 2 0.83389655909065 l mu 2 3 1.40895099751398 l mu 2 4 2.12154175169100 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5