[gpaw-users] Problem with anisotropic mesh and symmetries

[Aldegunde Rodriguez, Manuel]

Dear all,


I am simulating an alloy (diamond lattice) and the unit cell of some configurations is quite anisotropic. If I let gpaw generate the grid for me, I get an assertion error in the call to symmetry.check_grid because this is not commensurate with one of the symmetries.
To avoid this, I can switch off symmetries or set the number of grid points in every direction to be the same. If I use the latter option, then I get an error in the creation of the GridDescriptor because it says it is too anisotropic. Again, I can avoid this by changing the threshold of "sanity" in GridDescriptor to a higher value.

I find these workarounds a bit unsatisfactory, so I was wondering if there is a better solution to this.


A minimal working example to reproduce this error attached.


Thank you in advance,


Manuel


---


Manuel A. Aldegunde Rodrigez | Research Fellow

Warwick Centre for Predictive Modelling | School of Engineering (D206)

University of Warwick | Coventry | CV4 7AL

Tel.:  +44 (0)24 765 74564 | E-mail: m.a.aldegunde-rodriguez at warwick.ac.uk

Skype: manuel.aldegunde
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