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Re: [abinit-forum] What's wrong with my phonon-dispersion calculation of graphite


Chronological Thread 
  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] What's wrong with my phonon-dispersion calculation of graphite
  • Date: Tue, 11 Apr 2006 11:59:53 +0100 (BST)


Hi,

in anaddb you set the qpoint grid to be 12 12 4, which is actually your kpoint grid. Make sure the qpoints you used generate a regular grid and set ngqpt 3 3 2 or something like that. You'll probably need more phonon calculations, actually.

M.

--
================================================================
Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14



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