<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div><br></div>Try the parameters from this, and report?<div><br></div><div><a href="https://www.materialscloud.org/work/tools/qeinputgenerator">https://www.materialscloud.org/work/tools/qeinputgenerator</a></div><div><br></div><div>130Ry seems excessive, and difficult to say without knowing the other parameters of the run <br><br><div dir="ltr">Sent from a tiny keyboard... Contact info:<div><div>http://theossrv1.epfl.ch/Main/Contact</div></div></div><div dir="ltr"><br><blockquote type="cite">On 7 Aug 2022, at 21:03, Elio Physics <Elio-Physics@live.com> wrote:<br><br></blockquote></div><blockquote type="cite"><div dir="ltr">
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Dear QE users,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
I am trying to perform some molecular dynamics (MD) calculations on some 2D system I am working on. The unit cell has two atoms per unit cell. I have created a 3x3x1 supercell (18 atoms) , which will be the target of the MD job.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
However, whatever I do, I keep on getting the famous 'too many bands not converged..' error, with the code crashing instantly afterwards. I know that this problem has been reported before. I have tried the suggested remedies:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<ol>
<li><span>My ecutwfc is already high (130Ry).</span></li><li><span> I have decreased the conv_thr to 10^(-10).</span></li></ol>
<div>Neither solution seems to resolve the issue. Note that , if I use the unit cell (of two atoms) to perform the MD, the code works perfectly fine.</div>
<div>However, it is important to perform the MD on a supercell of the material.</div>
<div><br>
</div>
<div>Any other suggestions? my version is QE-6.7</div>
<div><br>
</div>
<div>Regards and thanks in advance <br>
</div>
<div><br>
</div>
<div>Elio Moujaess</div>
<div>Adjunct professor</div>
<div>Federal University of Rondonia</div>
<div>Brazil<br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<span>_______________________________________________</span><br><span>The Quantum ESPRESSO community stands by the Ukrainian</span><br><span>people and expresses its concerns about the devastating</span><br><span>effects that the Russian military offensive has on their</span><br><span>country and on the free and peaceful scientific, cultural,</span><br><span>and economic cooperation amongst peoples</span><br><span>_______________________________________________</span><br><span>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)</span><br><span>users mailing list users@lists.quantum-espresso.org</span><br><span>https://lists.quantum-espresso.org/mailman/listinfo/users</span></div></blockquote></div></body></html>