Dear Paolo, Many thanks for your reply,
The system under study is graphene/Ag(111)/Ni(111). so there are two interfaces and I expect it to be converged in too much iterations at the first step (from experience). I tried to do it with 50 and 400 cutoffs and also 12 12 1 kpoints but the system was not converged after 400 iterations. The investigations were done using LDA, but we needed the results to be evaluated by HYB_FUNCs. what are your recommendations for dealing with this problem? Thanks, Mohammad On Tue, Jan 19, 2016 at 10:38 PM, Paolo Giannozzi <[email protected]> wrote: > On Mon, Jan 18, 2016 at 8:09 AM, Mohamad Moadeli < > [email protected]> wrote: > > >> EXX: setup a grid of 576 q-points centered on each k-point >> > > note that all these wavefunctions have to be stored in memory ... > > kinetic-energy cutoff = 70.0000 Ry > charge density cutoff = 500.0000 Ry > cutoff for Fock operator = 280.0000 Ry > > ... and that you have a rather big cutoff > > convergence has been achieved in 222 iterations > > 222 iterations is definitely too much > > Paolo > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
