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 <[email protected]> wrote:
Thank You. I'll check it out
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On Tue, Jun 8, 2021 at 2:45 PM mkondrin <[email protected]> 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 <[email protected]>
<[email protected]> 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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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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