-espresso.org
Subject: Re: [QE-users] NEB under lelfield
Dear Pietro,
Thank you for your prompt response.
After trying the patch, the issue improved slightly, but the following state
occurred.
We are calculating with “num_of_images = 5”, where the fixed-end images are 1
and 5, and the intermediate
Dear Pietro,
Thank you for your prompt response.
After trying the patch, the issue improved slightly, but the following state
occurred.
We are calculating with “num_of_images = 5”, where the fixed-end images are 1
and 5, and the intermediate images are 2, 3, and 4.
Before applyin
Hello
It's a problem with the variable nproc, which represents the total number of
processes, whereas you need to consider the processes in the band group for
each image.
Could you apply this patch and retry?
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