[Pw_forum] LSDA calculation with Hybrid functional

[Rita Maji]

Hi Lorenzo,
Thanks for your quick reply.

Thanks,
Rita

On Fri, Oct 28, 2016 at 8:17 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> Hi Rita,
> my guess is that the calculation is just much slower than you expect! Exact
> exchange is slow in general.
>
> Try to do a test run with:
> - only one k-point
> - a much lower cutoff
>
> This will give you an idea of the time it will take to reach convergence,
> than
> you can start to crank it up.
>
> Note that the time should increase with cutoff to power 3/2 and with the
> square
> of the number of k-points !
>
> You may also want to set nqx1, nqx2, nqx3 to a divisor of the number of k-
> points in the three directions (no luck with 7, I'm afraid!) which reduces
> the
> exchange integral to a subset of the k-points, at the expenses of some
> accuracy
>
> cheers
>
>
>
> On Friday, October 28, 2016 7:54:59 PM CEST Rita Maji wrote:
> > Hi Lorenzo,
> > I am doing LSDA calculation for a 5x5 doped graphene calculation, to see
> > the change in magnetic property for hybrid functional I am trying to do
> > with PBE0, it is taking long time and also not printing total energy at
> > each scf steps so that I can see whether it is converging properly or
> not,
> > and also not showing any error during running. First time I am using
> Hybrid
> > functional so I have used all default parameters as of now, Here I have
> > attached the input file, any suggestion will be very much helpful.
> >
> > Thanks,
> > Rita
> >
> > On Fri, Oct 28, 2016 at 2:31 PM, Lorenzo Paulatto <
> >
> > lorenzo.paulatto at impmc.upmc.fr> wrote:
> > > Dear Rita,
> > > please provide more details.
> > >
> > > kind regards
> > >
> > > On Friday, October 28, 2016 11:01:09 AM CEST Rita Maji wrote:
> > > > Dear all,
> > > > during LSDA calcultion with hybrid functional (PBE0) it is not
> writing
> > > > total and absolute magnetization and also all the contribution to
> total
> > > > energy, can anybody help me .
> > > >
> > > >
> > > > Thanking You,
> > > > Rita Maji
> > > > NISER, Bhubaneswar
> > >
> > > --
> > > Dr. Lorenzo Paulatto
> > > IdR @ IMPMC -- CNRS & Université Paris 6
> > > phone: +33 (0)1 44275 084 / skype: paulatz
> > > www:   http://www-int.impmc.upmc.fr/~paulatto/
> > > mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris
> Cédex 05
> > >
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>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
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