*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cl_TM Log.print OFF <<< Calculation type >>> eq.type sch 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 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 log.deri.R 2.50000 <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.05000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 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=-264.8557775517291 (Hartree) NormRD= 0.0021214798259 SCF= 2 Eeigen=-264.6358819826801 (Hartree) NormRD= 0.0004124854605 SCF= 3 Eeigen=-264.6361195520149 (Hartree) NormRD= 0.0004110451488 SCF= 4 Eeigen=-264.7040026391119 (Hartree) NormRD= 0.0001068127637 SCF= 5 Eeigen=-264.7324084248687 (Hartree) NormRD= 0.0000182544848 SCF= 6 Eeigen=-264.7344137346045 (Hartree) NormRD= 0.0000025977339 SCF= 7 Eeigen=-264.7335402401166 (Hartree) NormRD= 0.0000002445274 SCF= 8 Eeigen=-264.7330986695263 (Hartree) NormRD= 0.0000000144911 SCF= 9 Eeigen=-264.7330426261661 (Hartree) NormRD= 0.0000000005709 SCF= 10 Eeigen=-264.7328197385909 (Hartree) NormRD= 0.0000000000471 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.4590679994175 n= 2 l= 0 -9.2013673024782 n= 2 l= 1 -7.0483860087528 n= 3 l= 0 -0.7547575498075 n= 3 l= 1 -0.3224235965336 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -264.7328197385909 Ekin = 457.1264477045355 EHart = 203.0126228094978 Exc = -26.6424891490951 Eec = -1092.6620892164406 Etot = Ekin + EHart + Exc + Eec Etot = -459.1655078515023 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 0.0299208616 L=0, dif of log deris for semi local = 0.0162813419 L=1, dif of log deris for all electrons = 5.9670083564 L=1, dif of log deris for semi local = 0.2696759697