[Pw_forum] phonon calculation, gamma point

[stirling andras]

Thanks for the help.
Indeed in my version (the latest available) contained the wrong line.
However after having edited this line and recompiling the code ("make
all")
the immediate stop still occurs.

Is there any further idea?

Thanks,
Andras Stirling.

On Fri, 2007-06-15 at 15:38 +0200, Dal Corso Andrea wrote:
> There was a bug in the routine PW/find_group.f90 that was corrected some
> time ago. The routine was not able to identify the T_h point group.
> Please check if your version is correct.
> Line 102 of this routine should be:
> 
>       IF (noperation(5)==3) code_group=29                   ! T_h
> 
> If it is: 
>       IF (noperation(5)==6) code_group=29                   ! T_h
> 
> correct the 6 to 3.
> 
> Hope this helps,
> 
> Andrea
> 
> 
> 
> On Fri, 2007-06-15 at 17:12 +0200, stirling andras wrote:
> > Dear Espresso users,
> > 
> > I have encountered a problem during the phonon calculation
> > of bulk pyrite, which I am not able to resolve.
> > 
> > The way I do the calculation is the following:
> > I remove all the old restarts from my working directory.
> > I do an SCF calculation using K point sampling (see attached input).
> > It runs without problem.
> > Then I submit the phonon calculation using the attached (second) input.
> > 
> > The error message I receive right at the start of the calculation is the
> > following:
> > -------------------------------------------------
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from find_group : error #         1
> >      incompatible operations
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > 
> >      stopping ...
> > ------------------------------------------------
> > looking into the source files i have understood that the problem is related to the fact that
> > no symmetry element has been found during the restart but  I have not gone further
> > hoping that you might help.
> > 
> > Thanks for any suggestion in anticipation.
> > 
> > Andras Stirling
> > 
> > --------------------------
> > Andras Stirling
> > Department of Theoretical Chemistry,
> > Chemical Research Center, Budapest, Hungary
> > 
> > 
-- 
stirling andras <stirling at chemres.hu>