*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name W_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 74 max.ocupied.N 6 total.electron 74.0000 valence.electron 28.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.30000 log.deri.MaxE 2.30000 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 -2530.4842739655942 -2530.4842739655942 n= 2 l= 0 -436.6597058270822 -436.6597058270822 n= 2 l= 1 -370.0342316934999 -419.5113263894852 n= 3 l= 0 -100.4590015263536 -100.4590015263536 n= 3 l= 1 -81.8536468896742 -92.5624156496343 n= 3 l= 2 -64.9342358797823 -67.2585294429421 n= 4 l= 0 -20.6353187899038 -20.6353187899038 n= 4 l= 1 -14.8084965210195 -17.3011167505290 n= 4 l= 2 -8.5191431337634 -8.9778272298200 n= 4 l= 3 -1.1137881722815 -1.1945243116503 n= 5 l= 0 -2.8587040124264 -2.8587040124264 n= 5 l= 1 -1.4883648165166 -1.8517286889719 n= 5 l= 2 -0.1603470707642 -0.1870064614266 n= 6 l= 0 -0.2147688126213 -0.2147688126213 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9946.1591009493986 Ekin = 18212.1136563697401 EHart = 6356.5765315352164 Exc = -317.3612959848880 Eec = -40450.1447127236606 Etot = Ekin + EHart + Exc + Eec Etot = -16198.8158208035929 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 386.5544462612 386.5544462612 L=0, dif of log deris for semi local = 175.0041754914 175.0041754914 L=1, dif of log deris for all electrons = 890.1247255212 1494.1653555609 L=1, dif of log deris for semi local = 103.8439661316 4108.0147109492 L=2, dif of log deris for all electrons = 10.3662032579 0.7588716035 L=2, dif of log deris for semi local = 3.3114255776 0.1527133783 L=3, dif of log deris for all electrons = 2120.9122697959 4075.3997135317 L=3, dif of log deris for semi local = 2232.4848089363 3859.3382590479 *********************************************************** ** Core electron densities for PCC ** ***********************************************************