[Pw_forum] insufficient virtual memory - hyb_func calculation

[Mohamad Moadeli]

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 <p.giannozzi at gmail.com>
wrote:

> 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
>
>
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