[QE-users] How to optimize nanoparticle of CoFe2O4

[Shivam Kansara]

Thank You. I'll check it out

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06/08/21,
02:50:17 PM

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.
>
>
>
> _______________________________________________
> 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)
> users mailing list users at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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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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