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<div class="moz-cite-prefix">On 08.06.2021 13:01, Shivam Kansara
wrote:<br>
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cite="mid:CADT7eBu+Zzzo2f4ASrfRZtJWVt9s5Fk69uX7x-HhxYQs530=qQ@mail.gmail.com"
type="cite">
<pre wrap="">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.
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Dear Shivam!<br>
<br>
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.<br>
<br>
Sincerely yours,<br>
M. V. Kondrin<br>
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cite="mid:CADT7eBu+Zzzo2f4ASrfRZtJWVt9s5Fk69uX7x-HhxYQs530=qQ@mail.gmail.com"
type="cite">
<pre wrap="">
On Tue, Jun 8, 2021 at 2:24 PM mkondrin <a class="moz-txt-link-rfc2396E" href="mailto:mkondrin@hppi.troitsk.ru"><mkondrin@hppi.troitsk.ru></a> wrote:
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<pre wrap="">On 08.06.2021 12:20, Shivam Kansara wrote:
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<pre wrap="">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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<pre wrap="">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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</pre>
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<pre wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
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