*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cle_TM6.0 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 2.079 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 6.00000 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=-264.8243725651080 (Hartree) NormRD= 0.0022829417459 SCF= 2 Eeigen=-264.6047812152700 (Hartree) NormRD= 0.0003441189961 SCF= 3 Eeigen=-264.6045717721957 (Hartree) NormRD= 0.0003432158729 SCF= 4 Eeigen=-264.5249408661716 (Hartree) NormRD= 0.0000902674862 SCF= 5 Eeigen=-264.5042599671534 (Hartree) NormRD= 0.0000087927024 SCF= 6 Eeigen=-264.5011778361913 (Hartree) NormRD= 0.0000007106573 SCF= 7 Eeigen=-264.4972189959356 (Hartree) NormRD= 0.0000000501953 SCF= 8 Eeigen=-264.4966048199342 (Hartree) NormRD= 0.0000000022353 SCF= 9 Eeigen=-264.4965121764965 (Hartree) NormRD= 0.0000000001333 SCF= 10 Eeigen=-264.4962025776059 (Hartree) NormRD= 0.0000000000349 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.4396582119157 n= 2 l= 0 -9.1862835946034 n= 2 l= 1 -7.0335102724911 n= 3 l= 0 -0.7437513362594 n= 3 l= 1 -0.3111509314204 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -264.4962025776059 Ekin = 457.1873135540888 EHart = 203.2228924775082 Exc = -26.6574437694519 Eec = -1092.8872939043024 Etot = Ekin + EHart + Exc + Eec Etot = -459.1345316421572 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.74208695196847 l mu 0 1 0.15102703313003 l mu 0 2 0.90023379624622 l mu 0 3 2.00759037246995 l mu 0 4 3.40797457688979 l mu 1 0 -0.30895187708001 l mu 1 1 0.29744404702348 l mu 1 2 1.08466621616269 l mu 1 3 2.21813048008564 l mu 1 4 3.66652652912469 l mu 2 0 0.25136510505054 l mu 2 1 0.77607081993674 l mu 2 2 1.66665694430838 l mu 2 3 2.91982499319441 l mu 2 4 4.51812507666128 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5