COMMENSURATE grids for QM/MM janos... at
Fri Jun 24 11:14:07 UTC 2016

Dear All,

I have tried to use QM/MM  with non-local functionals, and changing the 
cutoff of the nl-DFT resulted in an error.
The error pointed to the 
pw/pw_grid_info.F at the 93. line:
FUNCTION pw_grid_find_n ( hmat, cutoff, fft_usage, spherical, odd, 
       n_orig) RESULT(n)

I thought that it is a due to the commensurate grid, and if I turned that 
off it runs...

1) I would like to ask the developers what the proper use of commensurate 
grid in combination with non-local functionals.
2) I am also interested if commensuarate grids are mandatory for systems in 
which no explicit MM charges are present, but image charges are turned on.

Thanks in anticipation,


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