[QE-users] force_convergence_criteria
Saroj Kumari, Dr
saroj.kumari at mcgill.ca
Thu Jun 12 18:05:16 CEST 2025
Hi everyone,
I have a query regarding force convergence criteria, as I have kept forc_conv_thr = 1.0D-03 (default) for my FeN4 catalyst, where I am trying to adsorb H3O+ in the vacuum and formate(COOH) adsorbed on the surface, please tell me should I increase or decrease my force convergence criteria, as I am not able to stabilize by keeping forc_conv_thr = 1.0D-03 (default) as this.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250612/bf3fcc39/attachment.html>
More information about the users
mailing list