[QE-users] How to optimize nanoparticle of CoFe2O4

[Shivam Kansara]

Dear Prof. Kondrin,
Herewith I am attaching the output file.
Please check it once and suggest me changes if needed.

Thank you


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.
>>
>>
>>
>> _______________________________________________
>> 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
>>
>>
>>
>> _______________________________________________
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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
>


-- 

*-- 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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