[Pw_forum] About "crystal" coordinates

[Axel Kohlmeyer]

On Fri, 31 Aug 2007, Alexander Shaposhnikov wrote:

AS> Thank you for clarification. Thats what i thought myself.
AS> 
AS> I have found that Xcrysden displays structure incorrectly if i open the  input 
AS> file, but the output file looks like it should. What could be the explanation 
AS> for this phenomena?

please check, whether you are not victim of some locale related
issues. i.e. do "setenv LC_ALL C" or "export LC_ALL=C" (depending
on whether you are using c-shell or bourne shell, respectively)
and try again.
   cheers,
      axel.


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