[Pw_forum] vc-relax restart from interrupted run

[Louis Fry-Bouriaux]

Hi there,


    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'):

 - run_00-opt.bfgs

 - run_00-opt.update


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?


I edited my script to have 'restart_mode='restart'' but I get the following error in the file 'CRASH' (from ompi) and stdout:

task #         1
     from gk_sort : error #         1
     array gk out-of-bounds


for most tasks.


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..


Thank you for any help,

Louis,

PhD student, University of Leeds, IMP
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170315/3a783c27/attachment.html>