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here is the problem! you told QE to only do 80 iterations in a scf
step. After the 80 iterations there was no convergence and the
calculation stopped. If you want it to continue to the next step and
let QE move the atoms even if the first scf iteration did not
converge you should use the following flag together with the
electron_maxstep:
<p>scf_must_converge = .false.</p>
<div class="moz-signature">-- <br>
<b>Dr. Lucian Dragos Filip</b><br>
National Institute of Materials Physics<br>
Atomistilor str. 405A, PO Box MG. 7<br>
Magurele, 077125<br>
Bucharest, Romania<br>
E-mail: <url><a class="moz-txt-link-abbreviated" href="mailto:lucian.filip@infim.ro">lucian.filip@infim.ro</a></url><br>
Website: <url><a class="moz-txt-link-freetext" href="https://lucianfilip.wordpress.com/">https://lucianfilip.wordpress.com/</a></url><br>
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