<div dir="ltr">Hello, <br><br>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. <br><br>Best,<div>Shivesh Sivakumar<br>University of Washington Seattle<br>WA-98105</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Oct 10, 2020 at 5:04 AM Marcelo Albuquerque <<a href="mailto:marcelofilho@id.uff.br">marcelofilho@id.uff.br</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">Hi Shivesh Sivakumar,</div><div dir="ltr"><br></div><div dir="ltr">To understand how the grid is written in the file, you can check this page: </div><div dir="ltr"><a href="https://www.quantum-espresso.org/Doc/INPUT_PP.html#idm167" target="_blank">https://www.quantum-espresso.org/Doc/INPUT_PP.html#idm167</a></div><div dir="ltr"><br></div><div dir="ltr">I hope it helps.</div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Bests.</div><div dir="ltr"><br clear="all"><div><div dir="ltr"><div dir="ltr"><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Marcelo Albuquerque</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Ph.D Student</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Physics Institute</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="color:rgb(0,0,0);font-family:monospace;font-size:x-small;text-align:center"><div style="text-align:left"><i>Universidade Federal Fluminense (UFF)</i></div></i><div><div><div style="text-align:left"><font face="monospace" color="#000000" size="1"><i style="background-color:rgb(255,255,255)"> Niterói/RJ - Brazil</i></font></div></div></div><div><div dir="ltr"><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Oct 10, 2020 at 7:01 AM Shivesh Sivakumar wrote:<br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello users,<br>
<br>
I am trying to analyse the spatial variation of exchange-correlation<br>
potential 'V' for my system. I am doing this using the 'pp.x' module in the<br>
directory containing the charge density data for my system. I also used<br>
'iflag=3' and 'output_format=5' which prints out a 3-D FFT grid which can<br>
be readily plotted.<br>
<br>
I am trying to understand the format in which this FFT grid can be read.<br>
For instance, my FFT grid has dimensions 40x54x180. If I understand<br>
correctly, this means:<br>
1) The lattice constant along 'a' is divided into 40 points, along 'b' is<br>
divided into 54 points and so on..<br>
2) There are a total of 388800 (40*54*180) points printed, which correspond<br>
to the potential at each point , starting with varying 'x' first, then 'y'<br>
and then 'z'. Meaning,<br>
the first 40 points in the output should be (0,0,0), (0.025,0,0) ...<br>
(1,0,0).<br>
The next 40 points should be (0,1,0), (0.025,1,0) ..<br>
(1,1,0).<br>
<br>
<br>
Am I right in this regard? Any help would be much appreciated.<br>
<br>
Thanks,<br>
Shivesh Sivakumar<br>
University of Washington-Seattle<br>
WA-98105<br>
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