[Pw_forum] Restarting NEB

Mitul Mundra mitulm at iitk.ac.in
Wed Apr 2 09:12:40 CEST 2014

Dear QE users,

I was performing a number of NEB calculations which got interrupted due to
a power cut problem. There are a couple of doubts which I have at the

1. Some of the calculations stopped when the power cut happened and are
stuck at that point only. I need to use the restart mode to start the
calculations from that point. What are the files which I should keep and
which ones should I delete (any files in the tmp folder) to use the restart
mode? Would the calculations restart if I just change the mode in the input
file = '*restart*' and do not make any other change anywhere else and
submit my cluster script to start my job?

2. Some of the calculations stopped when the power cut happened but when
the power problem was sorted out and the cluster restarted, the
calculations started automatically from scratch due to which I lost all my
iterations of the past 20 days. Can someone help me figure out why this
could have happened and what can I do to prevent this in case of any future

I would be extremely thankful if someone could help me sort out these

Mitul Mundra
Final Year Dual Degree Student
Department of Chemical Engineering
IIT Kanpur
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