On Tue, 2011-08-02 at 10:38 +0200, Sven Heiles wrote: > In order to check for the convergence of the Bader charge I have to > change the grid which is > plotted to the cube file. > > 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. > > So is it possible to change the FFT grid which is used when > the cube file is plotted?
Increase the ecutrho in the pw.x input file (you may go over 1000 ry as to get a very dense mesh), do a new pw.x calculation, and the rest will follow. Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
