[QE-users] How to optimize nanoparticle of CoFe2O4

[mkondrin]

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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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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