*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1705.8610972397837 -1705.8610972397837 n= 2 l= 0 -278.7520550389335 -278.7520550389335 n= 2 l= 1 -242.7953297219049 -264.8716809997093 n= 3 l= 0 -61.0927861750559 -61.0927861750559 n= 3 l= 1 -50.6027478879140 -55.0764729803592 n= 3 l= 2 -38.6469163153962 -39.6163462658745 n= 4 l= 0 -12.1804739315374 -12.1804739315374 n= 4 l= 1 -8.8765257892615 -9.8648854883295 n= 4 l= 2 -4.7440233153859 -4.9201599799025 n= 4 l= 3 -0.1580225651812 -0.1778248898566 n= 5 l= 0 -1.6670918927521 -1.6670918927521 n= 5 l= 1 -0.8964453277519 -1.0323972360536 n= 5 l= 2 -0.1013907396095 -0.1100651894628 n= 6 l= 0 -0.1520921551723 -0.1520921551723 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6461.2467275908630 Ekin = 11328.8856792635288 EHart = 4064.8710482351912 Exc = -229.9719179465249 Eec = -25614.7232118715110 Etot = Ekin + EHart + Exc + Eec Etot = -10450.9384023193161 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 32.0795879264 32.0795879264 L=0, dif of log deris for semi local = 0.0037735860 0.0037735860 L=1, dif of log deris for all electrons = 35.6087416317 19.8487345251 L=1, dif of log deris for semi local = 0.0048512846 0.0000433670 L=2, dif of log deris for all electrons = 51.3033445611 169.4682949362 L=2, dif of log deris for semi local = 0.0046787894 0.3584374994 L=3, dif of log deris for all electrons = 2.0804414223 3.9162974449 L=3, dif of log deris for semi local = 0.0333167894 1.1338644996 *********************************************************** ** Core electron densities for PCC ** ***********************************************************