[Pw_forum] insufficient virtual memory - hyb_func calculation
mohammad.moaddeli at gmail.com
Wed Jan 20 08:35:47 CET 2016
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?
On Tue, Jan 19, 2016 at 10:38 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> 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 Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Pw_forum mailing list
> Pw_forum at pwscf.org
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