*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 26 max.ocupied.N 4 total.electron 26.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.000 grid.num 9000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.30000 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 0.02000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 15.00000 num.of.partition 1400 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -256.5353653604652 -256.5353653604652 n= 2 l= 0 -30.0505457019584 -30.0505457019584 n= 2 l= 1 -25.4961477333551 -25.9537421698572 n= 3 l= 0 -3.4342035483267 -3.4342035483267 n= 3 l= 1 -2.1914763176203 -2.2487413487711 n= 3 l= 2 -0.2775619045101 -0.2831443391617 n= 4 l= 0 -0.2024687009174 -0.2024687009174 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -749.7976080631618 Ekin = 1286.5915335114323 EHart = 539.0563931293779 Exc = -53.3470964962254 Eec = -3043.8814929505634 Etot = Ekin + EHart + Exc + Eec Etot = -1271.5806628059786 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 8282.2301969230 8282.2301969230 L=0, dif of log deris for semi local = 7841.8612108654 7841.8612108654 L=1, dif of log deris for all electrons = 26153.9064021483 284423.1185076784 L=1, dif of log deris for semi local = 216.8910527774 279262.9161366213 L=2, dif of log deris for all electrons = 447.3915567909 257.0753342653 L=2, dif of log deris for semi local = 28.1537711049 3.6949942182 L=3, dif of log deris for all electrons = 0.0001153888 0.0001064445 L=3, dif of log deris for semi local = 0.0032005979 0.0030508546 *********************************************************** ** Core electron densities for PCC ** ***********************************************************