*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Y_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 39 max.ocupied.N 5 total.electron 39.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.600 grid.num 11000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 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 -618.2427418301211 -618.2427418301211 n= 2 l= 0 -84.7226172471897 -84.7226172471897 n= 2 l= 1 -74.5968544288858 -77.4106400916023 n= 3 l= 0 -13.4865751926415 -13.4865751926415 n= 3 l= 1 -10.3817007603273 -10.8231593586074 n= 3 l= 2 -5.4974058196926 -5.5759925688280 n= 4 l= 0 -1.7567479922111 -1.7567479922111 n= 4 l= 1 -1.0117964031744 -1.0662609777866 n= 4 l= 2 -0.0955885866422 -0.0987791626541 n= 5 l= 0 -0.1557407627502 -0.1557407627502 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2018.0642579282287 Ekin = 3492.3869723429148 EHart = 1403.4594380623080 Exc = -105.9178019182576 Eec = -8176.9876255939535 Etot = Ekin + EHart + Exc + Eec Etot = -3387.0590171069884 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 32843.8441650568 32843.8441650568 L=0, dif of log deris for semi local = 23893.0838042028 23893.0838042028 L=1, dif of log deris for all electrons = 491.8760452171 51.1441375764 L=1, dif of log deris for semi local = 25.5432378044 0.5874377152 L=2, dif of log deris for all electrons = 118.1633645268 266.7691347269 L=2, dif of log deris for semi local = 3.2572369324 0.3824620529 L=3, dif of log deris for all electrons = 43.7261914538 20.0742769588 L=3, dif of log deris for semi local = 44.8472368683 36.5423047788 *********************************************************** ** Core electron densities for PCC ** ***********************************************************