[Pw_forum] extrapolation

Ilya Ryabinkin igryabinkin at gmail.com
Sun Nov 22 15:59:04 CET 2015

I did use the options first/second order to test my own code and
noticed substantial decrease in number of SCF iterations when going
from 1st to 2nd. They were not systematic though, but I believe, these
options do make sense to be kept.

Also, my new code make use of oldwfc/old2wfc, so I would appreciate if
you keep the code.


On Sun, Nov 22, 2015 at 8:34 AM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> Has anybody any information about the performances of wavefunction and
> charge extrapolation (options wfc_extrapolation,
> pot_extrapolation='first-order', 'second-order') in PWscf? I am wondering if
> it makes sense to keep it,  in the absence of any evidence that in at least
> some cases it makes the calculation faster.
> Paolo
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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> Pw_forum mailing list
> Pw_forum at pwscf.org
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                    Ilya Ryabinkin
                 Postdoctoral Scholar
          Physical and Environmental Sciences
           University of Toronto Scarborough

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