[QE-users] neb bug?

Aleksandra Oranskaia aleksandra.oranskaia at kaust.edu.sa
Sat May 1 20:18:23 CEST 2021


Hi dear users and developers,

I am calculating neb (from qe-6.4.1) for a system of 54 electrons, asking
for 34 bands (i.e. that qe considers 68 wfc).
Every few steps calculation crashes with:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_wfc (29):
     cannot open restart file /scratch/...../...save/wfc81 for reading
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Is that a bug? If not, what info should i get from this kind of crash?
PS When replying please instruct on how I should reply back on a specific
topic.

Thank you!
Al.

-- 

This message and its contents, including attachments are intended solely 
for the original recipient. If you are not the intended recipient or have 
received this message in error, please notify me immediately and delete 
this message from your computer system. Any unauthorized use or 
distribution is prohibited. Please consider the environment before printing 
this email.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210501/9a5593c9/attachment.html>


More information about the users mailing list