[Pw_forum] About "crystal" coordinates

[Alexander Shaposhnikov]

Could you explain what it does?

Anyway, i dont think this has anything to do with locale.
I have english SuSe 10.2.
Probably this is error in Xcrysden with monoclinic base centered (celldm 13) 
cell?

Best Regards,
A. Shaoshnikov

On Friday 31 August 2007 12:14, Axel Kohlmeyer wrote:
> 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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