<div dir="ltr"><div>Hi QE users,</div><div>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. <br></div><div>Thanks.</div><div><br></div><div>Best,</div><div>Pradip Si</div><div>Graduate Student</div><div>University of North Texas</div><div><a href="http://www.materialab.org/">http://www.materialab.org/</a></div></div>