[Pw_forum] Symmetry problem in Ge and phonon calculation problem in InP

[Paolo Giannozzi]

On Mar 31, 2010, at 17:49 , Ashutosh Kumar wrote:

> In case of Si and Ge, the scf.out file works with all the 48  
> symmetry operations
> but in case of Ge it rejects all the inversion symmetry opertors.

congratulations! this is the 1000000th time somebody reports this.  
You win the
right to write parallel symmetrization in G-space for the phonon  
code. Once you
have done this, Ge will no longer reject any symmetry operation.

By the way, is Ge in the first row different from Ge in the second?

> I tried this and the phonon calculation job keeps on crashing

crashing how? If it crashes for a good reason, the reason is printed  
on output.
If it crashes for no apparent reason: consider that many compilers  
miscompile
the phonon code.

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222