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Hi,<br><br>You did not say:<br><br>1) what QE version are you using?<br><br>2) from where did you get your Ga pseudopotential?<br><br><br>BTW, did you try to do the calculation with mixing beta equal to 0.5 <br><br><br>PS: The v.5.0.2 (svn rev. 9783) doesn't show any convergence issue for your system.<br><br>Best,<br>Ali<br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">Date: Wed, 6 Mar 2013 10:56:07 -0800<br>From: hanchueh@ucla.edu<br>To: pw_forum@pwscf.org<br>Subject: [Pw_forum] Total Energy doesn't converge upon increase in Ecutwfc<br><br>Dear all,<div><br></div><div>It is my understanding that as one increases the cutoff energy for the wavefunctions, Ecutwfc, the total energy of a given structure should converge towards a minimum. However, when I did this in the case with GaN with GGA, it did not seem to converge and kept dropping energy more as I increased the Ecutwfc. Why is this happening? I will include a sample input file and Excel file showing this behavior.<br>
<br>From the Excel graph, one can see that the total energy appears to converge between 50 Ry and 70 Ry but then began to drop rapidly after that. It appeared to converge again between 100 and 200 Ry but again dropped down rapidly after that.<br>
<br>Sincerely,<br><br>Han Chueh</div>
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