Dear QE users: I am finding a difference in the Final energy of the same atomic configuration run for a relax calculation on two difference version of QE (5.0.2 and 4.2.1).
The values are a) in case of QE 5.0.2 --> Final energy = -671.7960117280 Ry b) in case of QE 4.2.1 --> Final energy = -671.7960095330 Ry To my surprise, there is a change in the symmetry guess and which is reflected in the # of K-points (19 for 5.0.2 and 10 for 4.2.1) predicted. I would like your suggestion in taking the reliable results from these two. Thanks Bala -- Balaji Ramanujam Postdoctoral Research Fellow Physics Department Boise State University Boise, Idaho -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121205/ab85d754/attachment.html
