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Dear QE users,</div>
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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>
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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>
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<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>
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<div>Any other suggestions? my version is QE-6.7</div>
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<div>Regards and thanks in advance <br>
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<div>Elio Moujaess</div>
<div>Adjunct professor</div>
<div>Federal University of Rondonia</div>
<div>Brazil<br>
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