[Pw_forum] About "crystal" coordinates

[Alexander Shaposhnikov]

Thank you for clarification. Thats what i thought myself.

I have found that Xcrysden displays structure incorrectly if i open the  input 
file, but the output file looks like it should. What could be the explanation 
for this phenomena?

Best Regards,
A. Shaposhnikov

On Wednesday 29 August 2007 19:45, Paolo Giannozzi wrote:
> On Aug 28, 2007, at 11:16 , Alexander Shaposhnikov wrote:
> > i have been trying to figure out how to set up monoclinic base-
> > centered cell
> > for Ta2O5 and have some difficulty in determining  the right format .
> >
> > My question is, in what exactly vectors the coordinates in
> > "crystal" format
> > are entered? Are they initial a,b,c vectors or transformed a1,b1,c1 ?
> > (notations from the "input_pw"  doc file
>
> the latter, i.e. what is printed in output.
>
> Note that the monoclinic base-centered cell (ibrav=13) was incorrect
> in all
> versions preceding 18-oct-2006. See:
> http://www.democritos.it:8888/O-sesame/rlog?f=O-sesame/flib/latgen.f90
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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