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

[Paolo Giannozzi]

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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-- 
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