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<p>Hi there,</p>
<p><br>
</p>
<p> I was running a vc-relax calculation which unfortunately was killed by parent process, however when it ended it dumped two files (prefix='run_00-opt'):</p>
<p> - <span>run_00-opt.bfgs</span></p>
<p><span> - run_00-opt.update</span></p>
<p><span><br>
</span></p>
<p><span>It was 17 iterations through the second scf cycle with 'wf_collect = .true.', and all the k-points are available in 'run_00-opt.save', can these files above be used to recover the calculation in some way?</span></p>
<p><span><br>
</span></p>
<p><span>I edited my script to have 'restart_mode='restart'' but I get the following error in the file 'CRASH' (from ompi) and stdout:</span></p>
<p><span></p>
<div>task # 1</div>
<div> from gk_sort : error # 1</div>
<div> array gk out-of-bounds</div>
<br>
</span>
<p></p>
<p><span>for most tasks.</span></p>
<p><span><br>
</span></p>
<p><span>I also used startingwfc and pot from file, using a previously converged scf run, if I remove this I get the same errors as above..</span></p>
<p><span><br>
</span></p>
<p><span>Thank you for any help,</span></p>
<p><span>Louis,</span></p>
<p><span>PhD student, University of Leeds, IMP</span></p>
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