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
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