*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.10000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -196.5115960420165 -196.5115960420165 n= 2 l= 0 -22.0806652616716 -22.0806652616716 n= 2 l= 1 -18.3933726184994 -18.6536210744561 n= 3 l= 0 -2.5642359772817 -2.5642359772817 n= 3 l= 1 -1.6110896158157 -1.6420649313542 n= 3 l= 2 -0.1940593808294 -0.1964760633282 n= 4 l= 0 -0.1789256830257 -0.1789256830257 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -564.1570938146034 Ekin = 955.0017322806930 EHart = 397.5604081971725 Exc = -43.1901666213687 Eec = -2257.1238923279034 Etot = Ekin + EHart + Exc + Eec Etot = -947.7519184714065 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1783.2886221408 1783.2886221408 L=0, dif of log deris for semi local = 6.7336634604 6.7336634604 L=1, dif of log deris for all electrons = 9292.9081908774 2442.8904777813 L=1, dif of log deris for semi local = 27129.2998437020 1080.5674053501 L=2, dif of log deris for all electrons = 54.1662820322 436.2789458619 L=2, dif of log deris for semi local = 0.0087016749 0.0222684456 L=3, dif of log deris for all electrons = 0.0000412634 0.0000285108 L=3, dif of log deris for semi local = 0.0000799446 0.0000803578 *********************************************************** ** Core electron densities for PCC ** ***********************************************************