[Pw_forum] Problem in Xspectra calculation

mohnish pandey mohnish.iitk at gmail.com
Wed Aug 10 18:02:23 CEST 2011

Dear Niharika!

Its very hard to answer without taking a look a look at your input file. And
please mention your affiliation so that we know that whom we are interacting

On Wed, Aug 10, 2011 at 1:23 PM, Niharika Joshi <joshiniharika20 at yahoo.in>wrote:

> Hi,
> I was trying the tutorial examples for the X-ray absorption spectra
> calculation for diamond.
> The examples were downloaded from the following site:
> http://www.ictp.it/~rgebauer/Matteo_XAS.tar.gz
> when I execute the Xspectra input file the execution terminates with the
> error message: wrong fft dimensions.
> The Quantum esspresso version that i am using is esspresso 4.3 and
> executing as stated below,
> /opt/MPI/lam-7.1.4/lam/bin/mpirun -np 12
> /home/Desktop/espresso-4.3/bin/xspectra.x < input file >output file &
> Any idea what could be wrong?
> -Niharika
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Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
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