*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cle_TM6.5 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 2.140 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 6.50000 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=-264.8318554775321 (Hartree) NormRD= 0.0021480426553 SCF= 2 Eeigen=-264.6121957126607 (Hartree) NormRD= 0.0003909602672 SCF= 3 Eeigen=-264.6122062886853 (Hartree) NormRD= 0.0003897752937 SCF= 4 Eeigen=-264.6156820506882 (Hartree) NormRD= 0.0000993839316 SCF= 5 Eeigen=-264.6150848408030 (Hartree) NormRD= 0.0000133900993 SCF= 6 Eeigen=-264.6119355605191 (Hartree) NormRD= 0.0000014409388 SCF= 7 Eeigen=-264.6094812594259 (Hartree) NormRD= 0.0000001197660 SCF= 8 Eeigen=-264.6084629723279 (Hartree) NormRD= 0.0000000061125 SCF= 9 Eeigen=-264.6081964725183 (Hartree) NormRD= 0.0000000002192 SCF= 10 Eeigen=-264.6081446696566 (Hartree) NormRD= 0.0000000000082 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.4479462962940 n= 2 l= 0 -9.1935211668078 n= 2 l= 1 -7.0407669886880 n= 3 l= 0 -0.7489606112885 n= 3 l= 1 -0.3165373177496 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -264.6081446696566 Ekin = 457.1536215026184 EHart = 203.1159531192750 Exc = -26.6495566974302 Eec = -1092.7620114384749 Etot = Ekin + EHart + Exc + Eec Etot = -459.1419935140118 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.74728669110493 l mu 0 1 0.10560606377004 l mu 0 2 0.72083860732495 l mu 0 3 1.64878095067344 l mu 0 4 2.84051131035964 l mu 1 0 -0.31435621732863 l mu 1 1 0.23282443704992 l mu 1 2 0.88474344524467 l mu 1 3 1.83545304322026 l mu 1 4 3.05852106250433 l mu 2 0 0.21768781253667 l mu 2 1 0.65556089890203 l mu 2 2 1.39631942340029 l mu 2 3 2.44250098126069 l mu 2 4 3.78244289855276 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5