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? Sven Am 02.08.2011 09:14, schrieb Paolo Giannozzi: > On Aug 1, 2011, at 14:08 , Sven Heiles wrote: > >> For this purpose I have generated a cube file with pp.x and >> nx,y,z=120. >> Unfortunately I am not able to increase the FFT grid for the output >> file > what aren't you able? what happens? > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dipl. Ing. Sven Heiles Technische Universit?t Darmstadt AK Sch?fer Eduard-Zintl-Institut Petersenstra?e 20 D-64287 Darmstadt ? Germany Phone: ++49-(0)6151-164397 Fax: ++49-(0)6151-166024 Web: http://www.tu-darmstadt.de/fb/ch/cluster/schaefer.tud
