*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hf_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 72 max.ocupied.N 6 total.electron 72.0000 valence.electron 26.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.40000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 14.00000 num.of.partition 2400 matching.point.ratio 0.65000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2378.9918451774674 -2378.9918451774674 n= 2 l= 0 -406.7698115797169 -406.7698115797169 n= 2 l= 1 -346.5068923582093 -390.1103809027775 n= 3 l= 0 -92.5895590998745 -92.5895590998745 n= 3 l= 1 -75.6543634220627 -85.0075386672306 n= 3 l= 2 -59.6534081790597 -61.6890700124513 n= 4 l= 0 -18.5779662744938 -18.5779662744938 n= 4 l= 1 -13.2743599345040 -15.4254476867212 n= 4 l= 2 -7.3928610310584 -7.7862773678607 n= 4 l= 3 -0.5371310322835 -0.5999346516000 n= 5 l= 0 -2.4260032924116 -2.4260032924116 n= 5 l= 1 -1.2294319521830 -1.5171233520441 n= 5 l= 2 -0.0988231110653 -0.1153367056591 n= 6 l= 0 -0.1918985959859 -0.1918985959859 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9276.0524854231571 Ekin = 16894.6157250365868 EHart = 5950.9654743615483 Exc = -302.2294673652551 Eec = -37671.4314379967327 Etot = Ekin + EHart + Exc + Eec Etot = -15128.0797059638535 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 565.6622450942 565.6622450942 L=0, dif of log deris for semi local = 1718.3684653976 1718.3684653976 L=1, dif of log deris for all electrons = 150647.1132334284 1563.0374393365 L=1, dif of log deris for semi local = 2049701.7543476964 0.4819866520 L=2, dif of log deris for all electrons = 1719.6841901924 6770.0959572430 L=2, dif of log deris for semi local = 1534.4151099582 7307.8415781803 L=3, dif of log deris for all electrons = 24705.5208737445 2394.9293325962 L=3, dif of log deris for semi local = 1298.1665495635 876.1903878608 *********************************************************** ** Core electron densities for PCC ** ***********************************************************