[Pw_forum] GIPAW and nosymm
davide.ceresoli at istm.cnr.it
Tue May 22 14:02:06 CEST 2012
can you rotate your cell parameters (using ibrav=0) such
that symmetry operations map cartesian axes into themselves,
like in the quartz example? In that case you can still exploit
symmetry. Otherwise... not with the current implementation.
On 05/22/2012 01:52 PM, Carlo Nervi wrote:
> Dear PW community,
> using GIPAW, up to now, I always added 'nosym= .true.' to preliminar scf
> calculations with Quantum espresso 4.3.2
> Is the limitation still necessary for GIPAW calculations?
> I'm doing calculations on a rather large system and symmetry could help a lot.
> BTW, the new version QE 5.0 includes some improvements in this respect?
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