As far as i know most of zeolites have big cell, so it is better use faster codes like SIESTA, or dftb++, any tight-binding code will suit as well.
2016-07-18 19:40 GMT+04:00 Mofrad, Amir Mehdi (MU-Student) < [email protected]>: > Dear all, > > > I was wondering if anyone has ever done simulations on zeolites using > Quantum Espresso so I can get help from them. > > > Best, > > > Amir M. Mofrad > > Graduate Research Assistant > > Chemical Engineering Department > > University of Missouri > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
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