*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lib_TM10.0 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 2.485 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 10.00000 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= -3.8133647563664 (Hartree) NormRD= 0.0095748340073 SCF= 2 Eeigen= -3.8949474648198 (Hartree) NormRD= 0.0000214456148 SCF= 3 Eeigen= -3.8948948379974 (Hartree) NormRD= 0.0000213954450 SCF= 4 Eeigen= -3.8723925247403 (Hartree) NormRD= 0.0000057645292 SCF= 5 Eeigen= -3.8571537016524 (Hartree) NormRD= 0.0000008951328 SCF= 6 Eeigen= -3.8515397482021 (Hartree) NormRD= 0.0000000783717 SCF= 7 Eeigen= -3.8503707583829 (Hartree) NormRD= 0.0000000049625 SCF= 8 Eeigen= -3.8502274280985 (Hartree) NormRD= 0.0000000005469 SCF= 9 Eeigen= -3.8502248733044 (Hartree) NormRD= 0.0000000000440 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8896445371259 n= 2 l= 0 -0.1056323657678 n= 2 l= 1 -0.0362392323373 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.8502248733044 Ekin = 7.2227406643503 EHart = 3.9707254019959 Exc = -1.6460115276437 Eec = -16.8521970552352 Etot = Ekin + EHart + Exc + Eec Etot = -7.3047425165326 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.10526814468184 l mu 0 1 0.09087398520852 l mu 0 2 0.37720606243565 l mu 0 3 0.77490995821029 l mu 0 4 1.26943622897953 l mu 1 0 -0.03572946677843 l mu 1 1 0.13264143314365 l mu 1 2 0.40289574292280 l mu 1 3 0.78233855961842 l mu 1 4 1.27126085094043 l mu 2 0 0.08319139256214 l mu 2 1 0.31167856991729 l mu 2 2 0.65674587603833 l mu 2 3 1.11599922388933 l mu 2 4 1.68713951827229 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5