[QE-users] How to optimize nanoparticle of CoFe2O4

[Shivam Kansara]

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> <sidkans23 at gmail.com> wrote:
>
>
> Thank You. I'll check it out
>
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> 02:50:17 PM
>
> On Tue, Jun 8, 2021 at 2:45 PM mkondrin <mkondrin at hppi.troitsk.ru> <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> <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.
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list 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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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>
>
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>
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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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>
>
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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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