Hi QE users, I am running QE scf calculations with Environ, for a large number of files with absorbate on 2D materials. Several structures are not converging within the given steps. Can I automate in such a way that my scf calculations will stop if there is too much energy fluctuation or poor scf accuracy within a few steps at the start. Thanks.
Best, Pradip Si Graduate Student University of North Texas http://www.materialab.org/
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