*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cle_TM5.5 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 2.015 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 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-264.8119238721076 (Hartree) NormRD= 0.0026741811794 SCF= 2 Eeigen=-264.5923484103892 (Hartree) NormRD= 0.0003629710433 SCF= 3 Eeigen=-264.5917476647368 (Hartree) NormRD= 0.0003619854350 SCF= 4 Eeigen=-264.3710182439623 (Hartree) NormRD= 0.0001224033261 SCF= 5 Eeigen=-264.2930400521763 (Hartree) NormRD= 0.0000138868002 SCF= 6 Eeigen=-264.2979910157799 (Hartree) NormRD= 0.0000007355561 SCF= 7 Eeigen=-264.2878740024220 (Hartree) NormRD= 0.0000000573817 SCF= 8 Eeigen=-264.2893721086809 (Hartree) NormRD= 0.0000000049625 SCF= 9 Eeigen=-264.2882317233559 (Hartree) NormRD= 0.0000000004276 SCF= 10 Eeigen=-264.2883047328776 (Hartree) NormRD= 0.0000000000179 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.4245708313428 n= 2 l= 0 -9.1728024497746 n= 2 l= 1 -7.0199523242301 n= 3 l= 0 -0.7342093200548 n= 3 l= 1 -0.3010851170306 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -264.2883047328776 Ekin = 457.2544444696852 EHart = 203.4226492471440 Exc = -26.6723138302466 Eec = -1093.1265221706178 Etot = Ekin + EHart + Exc + Eec Etot = -459.1217422840353 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.73255698468599 l mu 0 1 0.21948644669007 l mu 0 2 1.14600190869194 l mu 0 3 2.48256383185191 l mu 0 4 4.13990865877076 l mu 1 0 -0.29884187453977 l mu 1 1 0.38999142186718 l mu 1 2 1.35494229008231 l mu 1 3 2.72541987810104 l mu 1 4 4.46336961933349 l mu 2 0 0.29666510550866 l mu 2 1 0.93810397648476 l mu 2 2 2.02798965266459 l mu 2 3 3.55360633086614 l mu 2 4 5.48806487103333 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5