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nband in the dielectric constant calculaton


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  • From: zmq.lyao@gmail.com
  • To: forum@abinit.org
  • Subject: nband in the dielectric constant calculaton
  • Date: Thu, 12 Jul 2007 10:23:59 +0200

Dear all,
When I do a RF calculation, I set nband=the number of occupied bands (not
including empty bands) for the convergence of d/dk calculation. However, if
I also set the nband=the number of occupted bands in the first step GS
calculation,the calculated dielectric constant(Anaddb analysis) is much
smaller than that from the GS calculation including empty bands. But the
former is closer to the experimental value. I don't know why the number of
empty bands have so big influence on the dielectric constant. Do I need to
include enough empty bands in the first step GS calcualtion? Thanks in
advance.

regard,
ZM



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