[CPMD-list] Is it possible to keep the POINT GROUP fixed in geometry optimization and any molecular dynamics?

[Axel Kohlmeyer]

On Fri, 28 Mar 2008, Axel Kohlmeyer wrote:

CC> CC> But the output with Cartesian coordinates is off the symmetry.
CC> CC> >  O  0.0000  0.0000  1.6696
CC> CC> > Ti  0.0000  0.0000  0.1014
CC> CC> Anything wrong?
CC> 
CC> i'd suspect insufficient sampling of the BZ, 
CC> i.e. the original structure is not stable with 
CC> gamma only.

... and of course you have to generate the positions
from the symmetry operations of the space group...

cheers,
   axel.





CC> 
CC> cheers,
CC>  axel.
CC> 
CC> CC> 
CC> CC> Thanks!
CC> CC> 
CC> CC> Charles Chen
CC> CC> 
CC> CC> 
CC> CC> 
CC> CC> 
CC> 
CC> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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