[Pw_forum] About "crystal" coordinates

[Paolo Giannozzi]

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
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Paolo Giannozzi, Democritos and University of Udine, Italy