<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto">I would be surprised if a 1000-atom supercell would require many more than 1 k point for any practical purpose ... SB<br><br><div id="AppleMailSignature" dir="ltr"><div><span style="background-color: rgba(255, 255, 255, 0);">___</span></div><div><span style="background-color: rgba(255, 255, 255, 0);">Stefano Baroni, Trieste -- <a href="http://stefano.baroni.me">http://stefano.baroni.me</a></span></div></div><div dir="ltr"><br>On 26 Dec 2018, at 20:23, Ankit Sharma <<a href="mailto:ankitub31@gmail.com">ankitub31@gmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div dir="ltr"><div dir="ltr"><div>Hi,</div><div>I am working on electron transport calculation in alloys, so for obtaining electronic structure, I created a unit cell with 1000 atoms (for test purpose), but I often run into error regarding memory availability. I have tried changing the ecut and also the Monkhorst Pack grid but the error persists.<br></div><div>I have access to 8 nodes with 32 cores each and upto 512GB memory
on each node
and 6TB storage. <br></div><div>I want to know what is the best strategy to parallelize the SCF calculation because till now I parallelize using npool (k point parallelization).</div><div><br></div><div>Thank You,</div><div>Ankit Sharma</div><div>University at Buffalo<br></div></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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