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Re: [abinit-forum] Question about symmetry in el-ph calculations


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  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Question about symmetry in el-ph calculations
  • Date: Thu, 27 Sep 2007 15:30:56 +0100 (BST)


This has been the subject of a number of posts. Please check the archive as well. You can not use the full symmetry operations on everything, because there is a dependency on the phase of the wavefunctions in the matrix elements. You can use the syms on the qpoint dependency, and to some extent on the kpoints at each qpoint.

We have looked into it, but not found a way to systematically use the syms to reduce the perturbations (at a given qpoint), because of the effect mentioned above. See my thesis (http://edoc.bib.ucl.ac.be:81/ETD-db/collection/available/BelnUcetd-06282005-114313/)
for a few more details.

Matthieu

--
================================================================
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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