<div dir="ltr"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div>Hi Zeeshan,</div><div><br></div><div>Thanks for the suggestion. </div><div>The memory problem seems to be the reason for the sudden termination of the calculation although I expected a memory error in the calculation log file. </div><div> I reduced the k mesh to one point in the reciprocal space and ran the calculation with LDA and PBE exchange-correlation functionals (See files kp111-lda.out and 

kp111-pbe.out in <a href="https://drive.google.com/drive/folders/1trdcWUw7GKSw0zLQouxygpaKwOl7_2KM?usp=sharing">https://drive.google.com/drive/folders/1trdcWUw7GKSw0zLQouxygpaKwOl7_2KM?usp=sharing</a>). The calculation converges for LDA functional. This seems to be a handwaving solution for my problem. Now my question is how can I converge the scf calculation for the PBE pseudopotential? </div><div><br></div><div>Best,</div><div dir="ltr"><span style="color:rgb(136,136,136)">--</span><br style="color:rgb(136,136,136)"><div dir="ltr" style="color:rgb(136,136,136)"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font size="2">Z. Khatibi</font></div><div><span style="font-family:arial">School of Physics</span><br></div><div><span style="font-family:arial;border-collapse:separate">Trinity College Dublin</span></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, May 23, 2021 at 5:17 AM Zeeshan Ahmad <<a href="mailto:azeeshan@uchicago.edu">azeeshan@uchicago.edu</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 style="overflow-wrap: break-word;">Hi,<div><br></div><div>Your memory requirement from output file seems too high >4-5 GB per process. Are you sure you have that much memory? You can try running with reduced k point parallelization to reduce memory requirement.</div><div><br></div><div><br></div><div>Zeeshan</div><div><br><div><div>
<div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">--<br><span style="font-style:normal"><font face="Arial" size="1">Zeeshan Ahmad</font></span></div><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-style:normal"><font face="Arial" size="1">Postdoctoral Researcher<br>Pritzker School of Molecular Engineering<br>University of Chicago</font></span><br></div></div></div></div></div></div></div>
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