Dear Giovanni, Thanks a lot for helping me out. With regard to your suggestions
1. The calculations converge w.r.t nbnds. The energy values for nbnds=10 and nbnds=40 are identical with ecutwfc=50 and ecutrho=500. 2. With regard to degauss value how should I perform the convergence? Should I just increase it from say 0.02Ry to 0.06Ry and study the energy values? While searching the forums I came across this thread http://www.democritos.it/pipermail/pw_forum/2008-January/008157.html which tells me that I should find a k-point set and a smearing value that kind of complement each other. So how do I do that? 3. I have a question regarding k point test. I always thought that the calculations were performed per k point and then summed up to find the total integral value. So, is it not enough to have a moderate sized k point mesh initially to test out the convergence of the ecutwfc values and then followed by a k point convergence test? 4. Lastly, I find ecutrho every time I update ecutwfc when I had formed that table. I once again thank you for helping me out. Regards Meenakshi Sundaram Graduate Student Mechanical and Aerospace Engg. Cornell -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120705/f23c393f/attachment.htm
