[Pw_forum] Increasing FFT grid for charge density analyses

Sven Heiles Heiles at cluster.pc.chemie.tu-darmstadt.de
Mon Aug 1 14:08:55 CEST 2011

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.


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


Dipl. Ing. Sven Heiles
Technische Universität Darmstadt
AK Schäfer
Petersenstraße 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

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