[Wien] Number of band

yasuharu_shiraishi at fujifilm.co.jp yasuharu_shiraishi at fujifilm.co.jp
Mon Aug 29 04:47:56 CEST 2005


Dear Wien-users,

  Now  I  calculate  FeNi  ternary  orderd  alloy  on  spin-polarized  with
  spin-orbit interaction.
  I want to calculate total energy of FeNi accurately as possible as I can.
  So  I have a question how to determine number of band which are considerd
  in Kohn-Sham SCF calculation.
  I think that Emax determine number of band.
  How can I choose appropriate value of Emax?
  Best regard.

  ・Structure of FeNi is as follows and FeNi is metal.
  Fe(0.0, 0.0, 0.0)
  Ni(0.5, 0.5, 0.5)




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