[Pw_forum] Symmetry Operations

[Stefano Baroni]

The ony reason I can guess is that the symmetry group of your system 
contains fractional translations which are commensurate with the FFT 
grid generated with one cutoff, but not with the one generated with the 
other. Just as a test, try to perform the two calculations by explicitly 
declaring the same fft grid (i.e. not letting the program generate the 
minimum grid compatible with the cutoff). If this is indeed the case, 
you may want to work out a fix?

Best wishes,
Stefano B.

Katalin Gaal-Nagy wrote:
> Dear PWSCF users,
> 
> During some convergence tests following happened:
> 
> I used the same input-file and changed just the kinetic energy cutoff. In some 
> cases the progam used all possible symmetry operations and in some cases it used 
> less. What could be a reason for this?
> 
> Regards,
> Katalin Gaal-Nagy
> 
> 
> 
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