[QE-users] How to optimize nanoparticle of CoFe2O4

[Shivam Kansara]

Thank you for your kind suggestion.
I am concerned about properties, as described by you may change the
properties of material??
Could  you please share your paper and NP?

On Tue, 8 Jun 2021 at 6:29 PM, Dominik Voigt <dv009200 at fh-muenster.de>
wrote:

> 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
> >>
> >> [image: Mailtrack]
> >>
> > <
> https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&
> >
> >> [1] Sender
> >> notified by
> >> Mailtrack
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> >> [1] 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.
> >>
> >> _______________________________________________
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> > users at lists.quantum-espresso.orghttps://
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> >>
> >> 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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-- 

*-- 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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