*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cle_TM Log.print OFF <<< Calculation type >>> calc.type VPS 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 2.500 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=-264.8557863396847 (Hartree) NormRD= 0.0021216564761 SCF= 2 Eeigen=-264.6358907401929 (Hartree) NormRD= 0.0004125153406 SCF= 3 Eeigen=-264.6361283079150 (Hartree) NormRD= 0.0004110749675 SCF= 4 Eeigen=-264.7040129624737 (Hartree) NormRD= 0.0001068214277 SCF= 5 Eeigen=-264.7324176810114 (Hartree) NormRD= 0.0000182565253 SCF= 6 Eeigen=-264.7344218452535 (Hartree) NormRD= 0.0000025979415 SCF= 7 Eeigen=-264.7335483164251 (Hartree) NormRD= 0.0000002445205 SCF= 8 Eeigen=-264.7331067479421 (Hartree) NormRD= 0.0000000143689 SCF= 9 Eeigen=-264.7329137266418 (Hartree) NormRD= 0.0000000005435 SCF= 10 Eeigen=-264.7329070950071 (Hartree) NormRD= 0.0000000000212 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.4590801458239 n= 2 l= 0 -9.2013731679549 n= 2 l= 1 -7.0483920820468 n= 3 l= 0 -0.7547599770896 n= 3 l= 1 -0.3224256041979 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -264.7329070950071 Ekin = 457.1264579959330 EHart = 203.0125789784076 Exc = -26.6424889250383 Eec = -1092.6621012839046 Etot = Ekin + EHart + Exc + Eec Etot = -459.1655532346022 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 2 *********************************************************** ** Core electron densities for PCC ** ***********************************************************