On 12/08/2016 17:27, Mofrad, Amir Mehdi (MU-Student) wrote: > Dear all, > > > I want to find the lattice constant for my system and I don't know the > optimal (converged) value for my ecutwfc. Does anyone know what the > procedure is to do so? >
increase ecutwfc in steps (e.g. 5 Ry at a time), until the minimum of your equation of state does not change. if using ultrasoft pseudopotentials, use an ecutrho that is 6 to 12 times larger than ecutwfc. understand timings, and/or why you are doing this. ask your supervisor. nic > > > Best, > > > Amir M. Mofrad > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
