Hi, You did not say:
1) what QE version are you using? 2) from where did you get your Ga pseudopotential? BTW, did you try to do the calculation with mixing beta equal to 0.5 PS: The v.5.0.2 (svn rev. 9783) doesn't show any convergence issue for your system. Best, Ali Date: Wed, 6 Mar 2013 10:56:07 -0800 From: [email protected] To: pw_forum at pwscf.org Subject: [Pw_forum] Total Energy doesn't converge upon increase in Ecutwfc Dear all, 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. >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. Sincerely, Han Chueh _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/a882a394/attachment.html
