[Pw_forum] phonon calculation, gamma point

[Dal Corso Andrea]

Remove the executable PH/ph.x before doing make all, otherwise
the corrected routine is not linked to the phonon code.

Andrea


On Fri, 2007-06-15 at 18:25 +0200, stirling andras wrote:
> 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
> > > 
> > > 
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