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Re: [abinit-forum] k-Points of high symmetry


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  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] k-Points of high symmetry
  • Date: Thu, 31 Jan 2008 16:39:35 +0000 (GMT)


An additional complication may come from the different units the kpoints are expressed in. There are
cartesian (bohr-1 or Angst -1) from your input this is not the case.
and
reduced:
1) wrt the primitive reciprocal lattice vectors you have chosen explicitly (abinit)
2) wrt the conventional unit cell (may not be a problem in Sn but there are sometimes surprises). In this case the convention is either a hexagonal like unit cell or a rhombohedral one, unless I am mistaken.

I don't know by heart what xcrys uses/outputs

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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