[Pw_forum] ecut dependence of symmetry operations(?)
Lorenzo Paulatto
paulatto at sissa.it
Tue Jan 5 10:23:41 CET 2010
Quoting Madhura Marathe <madhura at jncasr.ac.in>:
> Dear all,
>
> While performing convergence calculations w.r.t energy cut-off for a bulk
> system, I found that the number of symmetry operations detected by a code
> is different depending on the value of ecut. This is very surprising
> because for the same system, the symmetries should not depend on the ecut
> value.
Dear Madhura,
your question is the complementary one to a Frequentedly-Asked
Question (FAQ), when the code suppresses some symmetry operation
because they are incompatible with the FFT grid a warning is issued.
See this page <http://quantum-espresso.org/user_guide/node57.html> for
more details.
regards
--
Lorenzo Paulatto
formerly at:
SISSA & DEMOCRITOS (Trieste)
skype: paulatz
www: http://people.sissa.it/~paulatto/
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