*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cle_TM7.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 17 max.ocupied.N 3 total.electron 17.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 6400 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 Polynomial local.part.vps 2 local.cutoff 1.50000 local.origin.ratio 4.00000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.05000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-264.8369800206527 (Hartree) NormRD= 0.0020971678848 SCF= 2 Eeigen=-264.6172577311524 (Hartree) NormRD= 0.0004262359965 SCF= 3 Eeigen=-264.6173925972596 (Hartree) NormRD= 0.0004248153312 SCF= 4 Eeigen=-264.6577570058159 (Hartree) NormRD= 0.0001091226382 SCF= 5 Eeigen=-264.6720762185731 (Hartree) NormRD= 0.0000168884959 SCF= 6 Eeigen=-264.6710498573038 (Hartree) NormRD= 0.0000020908879 SCF= 7 Eeigen=-264.6692591688184 (Hartree) NormRD= 0.0000001884141 SCF= 8 Eeigen=-264.6683889396258 (Hartree) NormRD= 0.0000000106807 SCF= 9 Eeigen=-264.6681302551374 (Hartree) NormRD= 0.0000000003886 SCF= 10 Eeigen=-264.6680803078494 (Hartree) NormRD= 0.0000000000141 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.4525650689542 n= 2 l= 0 -9.1973768098589 n= 2 l= 1 -7.0446142936650 n= 3 l= 0 -0.7517674377960 n= 3 l= 1 -0.3193951825282 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -264.6680803078494 Ekin = 457.1363990970718 EHart = 203.0597610324285 Exc = -26.6454555300278 Eec = -1092.6977163330346 Etot = Ekin + EHart + Exc + Eec Etot = -459.1470117335621 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.75008226533641 l mu 0 1 0.07463925599437 l mu 0 2 0.58686333888752 l mu 0 3 1.37290226229697 l mu 0 4 2.39477631308443 l mu 1 0 -0.31721638499130 l mu 1 1 0.18648172893499 l mu 1 2 0.73332784350439 l mu 1 3 1.54057276027871 l mu 1 4 2.58521857402271 l mu 2 0 0.19175496217257 l mu 2 1 0.56328014433867 l mu 2 2 1.18882974369924 l mu 2 3 2.07446795478791 l mu 2 4 3.21240550462859 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5