[Pw_forum] About "crystal" coordinates

[Alexander Shaposhnikov]

Compiled it (with ifort) and swaped, but the things become worse :)
The distances are now on the order of magnitude more  than should be.

Regards,
Alex

On Friday 31 August 2007 15:03, Tone Kokalj wrote:
> On Fri, 2007-08-31 at 14:22 +0700, Alexander Shaposhnikov wrote:
> > 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?
>
> You are right, it is a bug. I just found a bug in the pwi2xsf filter
> (which transforms the pwscf input to xsf file).
>
> I attach the fix (pwi2xsf.tgz). There are three fotran files + makefile.
> Compile the "pwi2xsf" program and copy it to: $XCRSYDEN_TOPDIR/bin
>
> Then try your case. Let me know if the fix works.
>
> Regards, Tone