Hi, I am trying to relax (via vc-relax) structures that are, at least most likely, very far from equilibrium. I was wondering if there were any tips on how to make this more robust, as I'm currently experiencing frequent crashes for these systems. <br>
<br>The main problem I'm having is shown below:<br><br> After a <u>couple successful relaxation steps</u>, I'll find the following <br><br><blockquote style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;" class="gmail_quote">
extrapolated charge 6.83616, renormalised to 8.00000<br><br> total cpu time spent up to now is 614.83 secs<br><br> per-process dynamical memory: 28.6 Mb<br><br> Self-consistent Calculation<br>
<br> iteration # 1 ecut= 20.00 Ry beta=0.10<br> CG style diagonalization<br> WARNING pzsteqr, convergence not achieved INFO = 3<br> c_bands: 4 eigenvalues not converged<br> WARNING pzsteqr, convergence not achieved INFO = 3<br>
c_bands: 4 eigenvalues not converged<br> WARNING pzsteqr, convergence not achieved INFO = 3<br> c_bands: 4 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br></blockquote><blockquote style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;" class="gmail_quote">
<div> 4 processes killed (possibly by Open MPI)</div></blockquote><br><br>So the first thing is that my extrapolated charge is very far off from the value of 8 expected (I have two Si atoms in the unit cell). Secondly, the self-consistent calculation fails and kills the job. I've tried using davidson diagonalization as well and it also crashes. <br>
<br>Any suggestions on how I might avoid this? Thanks for your time.<br><br>Best,<br>Brad<br>UC Berkeley<br>