[Wien] Number of band

yasuharu_shiraishi at fujifilm.co.jp yasuharu_shiraishi at fujifilm.co.jp
Mon Aug 29 11:06:13 CEST 2005


Dear Stefaan,

  Thank you!

  If  I choose value of Emax more than 50.0, number of band do not increase
  from 167
  (it  is  written  in  case.scf1 file), so I think value of Emax more than
  50.0 is meaningless.
  Large  value  of Emax is unoccupied State, so I think it is not influence
  total energy much. Is it right ?
  So  I  think  Emax=10.0(number of band is 109 ) is valid value, but total
  energy is not converged.
  Is it ok?

  Best regard.




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