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
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
