*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt_GGA2 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 0.00000000000001 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.37000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 1 num.pao 2 radial.cutoff.pao 8.00000 height.of.wall 15000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2823.2568251130051 -2823.2568251130051 n= 2 l= 0 -493.1298626678165 -493.1298626678165 n= 2 l= 1 -412.3657508896268 -474.0143698293871 n= 3 l= 0 -117.5712158906966 -117.5712158906966 n= 3 l= 1 -95.2752823712203 -108.6684960425790 n= 3 l= 2 -76.1073027192613 -78.9309925816954 n= 4 l= 0 -24.8348479772665 -24.8348479772665 n= 4 l= 1 -17.8645342966736 -21.0883758562447 n= 4 l= 2 -10.7540767576399 -11.3540156470387 n= 4 l= 3 -2.7027985935498 -2.8377778044594 n= 5 l= 0 -3.7138836409567 -3.7138836409567 n= 5 l= 1 -1.9630911291210 -2.5051232980381 n= 5 l= 2 -0.2730948719066 -0.3227946471893 n= 6 l= 0 -0.2560777226988 -0.2560777226988 n= 6 l= 1 -0.0657154777107 -0.0871271861209 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11253.5815416455007 Ekin = 20813.9187220894091 EHart = 7198.1932333666673 Exc = -249.2419829069748 Eec = -46146.3136495425206 Etot = Ekin + EHart + Exc + Eec Etot = -18383.4436769934182 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 8.9781289420 8.9781289420 L=0, dif of log deris for semi local = 0.2266288327 0.2266288327 L=1, dif of log deris for all electrons = 33.5212549507 125.6892098855 L=1, dif of log deris for semi local = 0.0410324769 8.4071426284 L=2, dif of log deris for all electrons = 14.3952098444 3.8877889067 L=2, dif of log deris for semi local = 0.5007352691 0.0172358724 *********************************************************** ** Core electron densities for PCC ** ***********************************************************