*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fm_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 100 max.ocupied.N 7 total.electron 100.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 3.800 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 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 -5065.9390671743495 -5065.9390671743495 n= 2 l= 0 -977.8719477116517 -977.8719477116517 n= 2 l= 1 -758.9506681925109 -970.6872503037523 n= 3 l= 0 -253.3371162586544 -253.3371162586544 n= 3 l= 1 -194.9836418259798 -244.7948190055051 n= 3 l= 2 -161.6510586867942 -171.2989287826887 n= 4 l= 0 -67.2480475144973 -67.2480475144973 n= 4 l= 1 -48.6823703055005 -62.2081145734271 n= 4 l= 2 -35.3176192651490 -37.7402795751822 n= 4 l= 3 -20.1329225728028 -20.8014100770788 n= 5 l= 0 -15.3002235752539 -15.3002235752539 n= 5 l= 1 -9.4624807961753 -12.9842084974260 n= 5 l= 2 -4.7569526676834 -5.2822305642219 n= 5 l= 3 -0.1281917676156 -0.1981287650401 n= 6 l= 0 -2.0701305080820 -2.0701305080820 n= 6 l= 1 -0.8070159712406 -1.3357343542626 n= 7 l= 0 -0.1526095693377 -0.1526095693377 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22047.2607955546955 Ekin = 43539.6593274210172 EHart = 12941.5179506897821 Exc = -546.9820455190151 Eec = -90743.3323991508223 Etot = Ekin + EHart + Exc + Eec Etot = -34809.1371665590414 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 455400.6388147189 455400.6388147189 L=0, dif of log deris for semi local = 3988.2158057645 3988.2158057645 L=1, dif of log deris for all electrons = 9.7312924360 1025.8207834723 L=1, dif of log deris for semi local = 1.2997086474 237.1890428895 L=2, dif of log deris for all electrons = 4.1462240578 3.5351109887 L=2, dif of log deris for semi local = 1.8754476257 1.2852056779 L=3, dif of log deris for all electrons = 51.4361030592 993.5624098412 L=3, dif of log deris for semi local = 1.8712909528 0.5175965014 *********************************************************** ** Core electron densities for PCC ** ***********************************************************