[Pw_forum] insufficient virtual memory - hyb_func calculation

[Paolo Giannozzi]

On Mon, Jan 18, 2016 at 8:09 AM, Mohamad Moadeli <
mohammad.moaddeli at gmail.com> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160119/bc368d2e/attachment.html>