NEB convergence issue
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Yuchen Wang
Oct 21, 2024, 3:09:04 PM10/21/24
to quantum-environ-users
Hi folks!
I was wondering if anyone has ever encountered the convergence issues in NEB calculations? I have successfully performed a NEB calculations in gas phase, but failed in converged when adding the solvent environment. Just wanted to see if anyone has suggestions and comments on that?:-) Thanks so much!
Best regards,
Yuchen Wang
Eric Read
Oct 21, 2024, 5:51:22 PM10/21/24
to quantum-environ-users
What issues are you having? Could you include output files for the failed calculation?
That could give us information ass to what is happening
That could give us information ass to what is happening
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