<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Hello,<div><br></div><div>It should not be a problem to converge this structure... I suggest you to try this first:</div><div>mixing_beta = 0.2</div><div><br></div><div>For HGH type of pseudopotentials you may need to use a much higher cut-off energy to get reliable results (between 80 and 120 Ry, to be tested).</div><div><br></div><div>HTH</div><div>Pascal</div><div><br></div><div><br><div><div>Le 13 déc. 2015 à 00:52, Mofrad, Amir Mehdi (MU-Student) <<a href="mailto:amzf5@mail.missouri.edu">amzf5@mail.missouri.edu</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite">
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<div id="divtagdefaultwrapper" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif;"><p>Dear all Quantum Espresso users and developers, <br>
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</p><p>I want to do a geometry optimization on Sodalite. My problem is that apparently after 100 iterations it does not converge and the run stops. I attach my both input file and output file. Any help would be unconditionally appreciated.
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</p><p>Best,<br>
</p><p><br>
</p>
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<div id="divtagdefaultwrapper" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif;"><p>Amir M. Mofrad<span> <br>
</span></p><p>University of Missouri<br>
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