The ABINIT Users Mailing List ( CLOSED )

[Michel Côté <michel.cote@umontreal.ca>]

You should read about the keywords "optcell" and "ionmov". In your case,
optcell=2 and ionmov=2 or 3 should be ok, but you may check the other
possibilities.

Michel

Le 13/12/06 02:12, « Chol-Jun Yu » <yucj@ghi.rwth-aachen.de> a écrit :

> Dear all,
> 
> I need to know how to perform the structural optimization of the non-cubic
> lattice crystals in ABINIT. For example, in tetragonal lattice we must
> determine the lattice constants a and c (or a and d=c/a). How can I 
> determine
> these lattice parameters simultaneously?
> 
> Thank you very much in advance.
> 
> Yu, Chol-Jun.
> 
> Computational Materials Engineering(CME)
> Center for Computational Engineering Science(CCES)
> Institute of Mineral Engineering(GHI)
> RWTH Aachen
> Mauerstrasse 5
> D-52064 Aachen, Germany
> Tel: ++49 241 80 94969
> Fax: ++49 241 80 92271
> e-mail: yucj@ghi.rwth-aachen.de
> homepage: http://www.ghi.rwth-aachen.de/www/
> 


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  Michel Cote                          tel: +1 (514) 343-5628
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