Dear all! I have performed calculations for small molecules in QuantumEspresso v4.2.1. For post-processing I intend to analyse the charge transfer via Bader analyses.
http://theory.cm.utexas.edu/vtsttools/bader/ 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 by increasing nx,y,z and therefore I am not able to test the convergence of the Bader analyses. Is it because I am using the gamma-point specific algortihm or is there another way to improfe the grid? Best wishes Sven -- 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
