SCAN is numerically better behaved than other Meta-GGA's, but cells with a lot of empty space are still problematic. See for instance this: https://gitlab.com/QEF/q-e/issues/32
Paolo On Fri, Mar 15, 2019 at 1:55 AM ? ?? <alingj...@outlook.com> wrote: > Hello, > > > > My question is how to calculate scf energy of water molecule in large cell > size of 12 angstrom. The energy cutoff is at 160 ry. The dft method I used > is scan. Mixing_beta=0.1 and diagonalization = 'cg’. When the cell size is > beyond 16 bohr the program reported ‘too many bands are not converged and > estimated scf accuracy is too large. > > > > I’m wondering if there is any other options I can add in my input to make > scf energy converged for water molecule in large box? > > > > Thanks, > > Jing > > University of delaware > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
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