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

[Rolly Ng]

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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>
>

-- 
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538