[QE-users] Structural stability problem

[Gui Wei]

Dear QE users,


When I optimized the structure of a heterostructure (containing about 130 atoms),it does converges as expected,and there is basically no problem with the atomic structure.The convergence threshold I used was  etot conv thr: 2.0D-4  forc_conv_thr:2.0D-3.By comparing with the parameter design in the literature (similar model，usually using software VASP),I think this convergence accuracy is relatively rough,especially force.So I raised the threshold to etot conv thr: 1.0D-4 forc_conv_thr:2.0D-3.At this point I found that the structure optimization could not converge.I extracted the data from the output document and plotted Energy difference-Scf cycles curve and Max force-Scf cycles curve.I found that scf cycles =5 satisfies the convergence of the former rough convergence(both energy and force).After that,two curves rise synchronously,this means that the latter's fine convergence accuracy will never be achieved.
What I want to know is whether the atomic structure under the rough precision can be counted as a stable structure.If so, how do I understand the rise of the above two curves (this seems to be that the structure is not stable, in my understanding, if it is a stable structure, the two curves should continue to slowly decline, eventually reaching an almost horizontal state).If not, what is the solution?


Wei gui
School of Mechanical Engineering，Chongqing University, China







-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190912/cd347fd9/attachment.html>