[Pw_forum] phonon calculation, gamma point

[stirling andras]

Dear Andrea,

Now it  has indeed started normally.

Thank you for your help,
Regards,
Andras 


--------------------------
Andras Stirling
Department of Theoretical Chemistry,
Chemical Research Center, Budapest, Hungary


On Fri, 2007-06-15 at 16:28 +0200, Dal Corso Andrea wrote:
> 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
> > > > 
> > > > 
-- 
stirling andras <stirling at chemres.hu>