[Pw_forum] improper symmetry analysis

Paolo Giannozzi giannozz at democritos.it
Wed Apr 22 12:34:13 CEST 2009

Lorenzo Paulatto wrote:

> If I remember correctly symmetry is applied only on the FFT grid, the  
> dimensions of the smooth grid should not matter.

you remeber correctly, but actuyally there is no ]strong reason for
such choice: the part of the charge density that has to be symmetrized
is calculated in the smooth grid

> Likely they are too small with respect to what your cutoffs requires!

one can try to reduce a little bit the fft dimensions, but success is
not guaranteed! anyway the code should loudly complain

Paolo Giannozzi, Democritos and University of Udine, Italy

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