Hello, It should not be a problem to converge this structure... I suggest you to try this first: mixing_beta = 0.2
For HGH type of pseudopotentials you may need to use a much higher cut-off energy to get reliable results (between 80 and 120 Ry, to be tested). HTH Pascal Le 13 déc. 2015 à 00:52, Mofrad, Amir Mehdi (MU-Student) <[email protected]> a écrit : > Dear all Quantum Espresso users and developers, > > I want to do a geometry optimization on Sodalite. My problem is that > apparently after 100 iterations it does not converge and the run stops. I > attach my both input file and output file. Any help would be unconditionally > appreciated. > > Best, > > Amir M. Mofrad > University of Missouri > <SOD.geo.relax.in><SOD.geo.relax.out>_______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://allos.up.univ-mrs.fr/pascal - Email : [email protected] Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.
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