[QE-users] How to optimize nanoparticle of CoFe2O4

[Dominik Voigt]

Dear Dr. Kansara,

I also computed nanoparticles in the past. What I did for the 
construction of spherical shaped structures, was to build a large 
'supercrystal' by translating the unit cell (of the bulk material) in 
all three spacial coordinates multiple times and then cut a spherical 
geometry out of this crystal (with radius r: r^2 = x^2+y^2+z^2). I used 
VMD to do this, maybe this might be helpful for you too.

Best regards

Dominik Voigt

PhD student
University of Applied Sciences Muenster
Department of Chemical Engineering

On 2021-06-08 14:19, Shivam Kansara wrote:
> Yes I have installed it and had a look at it. Thank you for it.
> First I have 3D CFO but I need cluster so I manually added corner
> atoms that’s why it looks weird.
> Please suggest me if is there any other way to make it cluster from
> bulk (3D)?
> 
> On Tue, 8 Jun 2021 at 4:06 PM, mkondrin <mkondrin at hppi.troitsk.ru>
> wrote:
> 
>> On 08.06.2021 14:12, Shivam Kansara wrote:
>> 
>>> Dear Prof. Kondrin,
>>> Herewith I am attaching the output file.
>>> Please check it once and suggest me changes if needed.
>>> 
>>> Thank you
>> I would really recommend you to install JMol on your local
>> computer. Although overall picture looks decent, but still CFO
>> nanoparticle contains dimers Co-H (pink and white atoms) which is in
>> my opinion is highly unstable.
>> 
>> On Tue, Jun 8, 2021 at 2:50 PM Shivam Kansara <sidkans23 at gmail.com>
>> wrote:
>> 
>> Thank You. I'll check it out
>> 
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>> On Tue, Jun 8, 2021 at 2:45 PM mkondrin <mkondrin at hppi.troitsk.ru>
>> wrote:
>> 
>> On 08.06.2021 13:01, Shivam Kansara wrote:
>> 
>> Thank you for your response.
>> I am looking for interaction between CNT and CFO.
>> I am considering following CNT, Please have a look, Both have
>> different
>> crystal phases.
>> 
>> Thank you in advance.
>> 
>> Dear Shivam!
>> 
>> Just open your slurm/QE output in JMol (jmol slurm-1536270.out) and
>> you
>> will get an idea what is wrong with your structure. Hope this helps.
>> 
>> Sincerely yours,
>> M. V. Kondrin
>> 
>> On Tue, Jun 8, 2021 at 2:24 PM mkondrin <mkondrin at hppi.troitsk.ru>
>> <mkondrin at hppi.troitsk.ru> wrote:
>> 
>> On 08.06.2021 12:20, Shivam Kansara wrote:
>> 
>> Dear all,
>> Herewith I am attaching the input & output files of CoFe2O4 and I
>> spent a
>> lot of time optimizing it. But the system is not going to converge.
>> Please help me for the same.
>> 
>> _______________________________________________
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> users at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>> 
>> Dear Shivam!
>> 
>> Your structure looks very weird, so it is not surprising that it
>> does
>> not converge (jmol image is attached). Try to select more realistic
>> initial structure.
>> 
>> Sincerely yours,
>> M. V. Kondrin
>> 
>> _______________________________________________
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>> --
>> 
>> *-- With Regards*
>> Dr. Shivam Kansara
>> Web: https://scholar.google.co.in/citations?user=gucGzjsAAAAJ&hl=en
>> https://www.researchgate.net/profile/Shivam_Kansara
>> 
>> https://sites.google.com/view/shivamkansara
> 
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> -- With Regards
> Dr. Shivam Kansara
> Web: https://scholar.google.co.in/citations?user=gucGzjsAAAAJ&hl=en
>            https://www.researchgate.net/profile/Shivam_Kansara
> 
>           https://sites.google.com/view/shivamkansara
> 
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