[Pw_forum] problem with ibrav=13 again

Paolo Giannozzi giannozz at democritos.it
Wed Feb 4 11:55:55 CET 2009


hania djani-ait aissa wrote:

> I checked the coordinates with an other code (Wien2k) 
> where everything seemed, to go well, giving the exact 
> number of symmetry operations and the expected structure 

which demonstrates nothing, since it is not obvious that
Wien2k and Q-E use the same convention to describe the
case ibrav=13. What Q-E uses is described IN DETAIL in
the documentation. If you have evidence that what the
documentation says is not what the code does, please
provide evidence

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy


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