[QE-users] How to optimize nanoparticle of CoFe2O4

[Shivam Kansara]

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.



On Tue, Jun 8, 2021 at 2:24 PM mkondrin <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.org
> > https://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.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 

*-- 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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