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The ionic steps of an NEB calculation did not converge during the diffusion.vasp.neb-single-path-mit.00 steps.
The CONTCAR should have been grabbed and sent to the cloud database, perhaps to allow the calculation to be restarted. However, Simmate couldn't find the CONTCAR because it didn't look in the right location.
Describe the bug
The ionic steps of an NEB calculation did not converge during the
diffusion.vasp.neb-single-path-mit.00
steps.The CONTCAR should have been grabbed and sent to the cloud database, perhaps to allow the calculation to be restarted. However, Simmate couldn't find the CONTCAR because it didn't look in the right location.
Simmate looked here:
/21dayscratch/scr/s/c/scw/simmate/start/run3/diffusion.vasp.neb-single-path-mit.00/CONTCAR
But the file is here:
/21dayscratch/scr/s/c/scw/simmate/start/run3/diffusion.vasp.neb-single-path-mit.00/01/CONTCAR
This calculation used IMAGES = 1.
To Reproduce
Error
Versions
Additional details
No response
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