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.
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users