Hi Shivesh Sivakumar, To understand how the grid is written in the file, you can check this page: https://www.quantum-espresso.org/Doc/INPUT_PP.html#idm167
I hope it helps. Bests. * Marcelo Albuquerque* * Ph.D Student* * Physics Institute* *Universidade Federal Fluminense (UFF)* * Niterói/RJ - Brazil* On Sat, Oct 10, 2020 at 7:01 AM Shivesh Sivakumar wrote: > Hello users, > > I am trying to analyse the spatial variation of exchange-correlation > potential 'V' for my system. I am doing this using the 'pp.x' module in the > directory containing the charge density data for my system. I also used > 'iflag=3' and 'output_format=5' which prints out a 3-D FFT grid which can > be readily plotted. > > I am trying to understand the format in which this FFT grid can be read. > For instance, my FFT grid has dimensions 40x54x180. If I understand > correctly, this means: > 1) The lattice constant along 'a' is divided into 40 points, along 'b' is > divided into 54 points and so on.. > 2) There are a total of 388800 (40*54*180) points printed, which correspond > to the potential at each point , starting with varying 'x' first, then 'y' > and then 'z'. Meaning, > the first 40 points in the output should be (0,0,0), (0.025,0,0) ... > (1,0,0). > The next 40 points should be (0,1,0), (0.025,1,0) .. > (1,1,0). > > > Am I right in this regard? Any help would be much appreciated. > > Thanks, > Shivesh Sivakumar > University of Washington-Seattle > WA-98105 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20201009/c04eb183/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 159, Issue 9 > ************************************* >
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