On Tue, 2011-08-02 at 10:38 +0200, Sven Heiles wrote: > As far as I understand the input I do that by changing nx,ny,nz. If I do > so no matter if I use 40,40,40; 60,60,60 or 120,120,120 the cube file always > consists of a 240x240x240 grid.
there are only a few (documented) cases in which you can use your own grid instead of the FFT grid. These cases are implemented using a "Slow" FT. If you try this on a 120x120x120 grid, it will take more time that the rest of the calculation. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
