Hello, I had previously taken a look at the pp.x documentation webpage, but couldn't find information about the format in which the FFT is printed. That is why I was wondering if my interpretation of it is correct.
Best, Shivesh Sivakumar University of Washington Seattle WA-98105 On Sat, Oct 10, 2020 at 5:04 AM Marcelo Albuquerque <[email protected]> wrote: > 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 >> ************************************* >> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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