[QE-users] How to optimize nanoparticle of CoFe2O4

[mkondrin]

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> 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
>
>
>
>
> _______________________________________________
> 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

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