[Pw_forum] phonon calculation, gamma point

[Dal Corso Andrea]

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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