[Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped

[Максим Арсентьев]

Hi Rolly!
I calculated the same object with SIESTA,
https://www.researchgate.net/publication/285619763_Doping_graphene_with_a_monovacancy_bonding_and_magnetism
and other 49 elements of periodic table
interesting to compare (note spins are not correct).

2016-07-19 19:00 GMT+04:00 Rolly Ng <rollyng at gmail.com>:

> Dear Prof. Paolo,
>
> I can confirm that pw.x with CPU works okay for nspin=2, so I would like
> to report the bug for the pw-gpu.x (GPU version).
>
> Thanks for your attention.
>
> Regards,
>
> Rolly
>
>
> On 07/18/2016 02:16 PM, Paolo Giannozzi wrote:
> > You are using the GPU-enabled version of QE. Try the normal version
> > first. You do not need more than a few bands over the Fermi energy.
> > Setting mixing_mode='TF-local- improves the convergency.
> >
> > Paolo
> >
> > On Sat, Jul 16, 2016 at 6:34 PM, Rolly Ng <rollyng at gmail.com> wrote:
> >> Dear QE experts,
> >>
> >> I would like to compute the DOS of Nickel doped graphene supercell with
> QE
> >> v5.3.0, and our group has already done that with DMol3.
> >>
> >> Our previous publication can be found here, Ding, N., Lu, X., Wu,
> C.-M.L.,
> >> 2012. Comput. Mater. Sci. 51, 141–145.
> >>
> >> Now, I like to refine the computation with QE, so at first I used
> "relax" to
> >> get the optimized structure of a graphene supercell with of 72 Carbon
> atoms
> >> and a Nickel atom was added at the center to replace one of the carbons.
> >>
> >> Then I run scf with nspin=2 and starting magnetization (1) = 0.5 where
> (1)
> >> refers to the Nickel atom, the scf converged. However, at the very end
> pw.x
> >> stopped with the following error.
> >>
> >>       WARNING: integrated charge=   294.76903202, expected= 302.00000000
> >>
> >>
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>       Error in routine electrons (1):
> >>       charge is wrong
> >>
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >>       stopping ...
> >>
> >> I googled and found that it may be related to smearing and nbnd, I have
> >> already set smearing to 0.002 Ry (312K) and I have increased nbnd to
> 400 but
> >> it is still running.
> >>
> >> Can anyone help me to resolve the issue? Please find my input and output
> >> attached.
> >>
> >> Thank you very much,
> >> Rolly
> >>
> >> --
> >> PhD. Research Fellow,
> >> Dept. of Physics & Materials Science,
> >> City University of Hong Kong
> >> Tel: +852 3442 4000
> >> Fax: +852 3442 0538
> >>
> >>
> >> _______________________________________________
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> >> Pw_forum at pwscf.org
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> >
> >
>
> --
> PhD. Research Fellow,
> Dept. of Physics & Materials Science,
> City University of Hong Kong
> Tel: +852 3442 4000
> Fax: +852 3442 0538
>
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>



-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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