[Wien] Primitive Unit Cell Vectors
David Tompsett
dat36 at cam.ac.uk
Thu Nov 20 12:56:37 CET 2008
Dear All,
I would like to find the three translation vectors that
describe the primitive unit cell that is used as the internal
coordinates of the DFT calculations.
I looked in .struct and .outputsgroup, but can not see it there. Is
there some easy way to find or calculate these from Wien2K files?
Thank you,
David.
--
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 337351
http://www-qm.phy.cam.ac.uk/
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