[QE-users] How to optimize nanoparticle of CoFe2O4

[mkondrin]

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
>>
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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)
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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
>>>
>>> _______________________________________________
>>> 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
>>
>
>
>
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