[QE-users] How to calculate water molecule energy at large cell size?

[Paolo Giannozzi]

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 ? ?? <alingjing at 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
>
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-- 
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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