With PBE they normally are too large by a few percent. If it really matters
WC amd PBEsol are often better for lattice parameters, although they are
also slightly more covalent.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
On Apr 2, 2012 9:28 AM, Souheyla Mamoun mamoun_souheyla at yahoo.fr wrote:
Dear all
I try to get the optimized lattice parameters a and c of hexagonal
structure with space group 161 R3c using both of the volume and c/a
optimizations. My obtained results are not comparable (too great) to the
experimental and theoretical data.
Can you show me the procedure of optimization with relaxation, please?
Souheyla
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