<div dir="ltr"><div class="gmail_default" style="font-family:"times new roman",serif;font-size:large"></div><div dir="ltr"><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">Thank You. I'll check it out</div><br><div id="mt-signature">
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<span style="color:transparent;font-size:0">06/08/21, 02:50:17 PM</span>
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</div></div><br><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/46c8c78cfe9ea38fc3dc86a2778195675cb02163.png?u=982375"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 8, 2021 at 2:45 PM mkondrin <<a href="mailto:mkondrin@hppi.troitsk.ru">mkondrin@hppi.troitsk.ru</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div>On 08.06.2021 13:01, Shivam Kansara
wrote:<br>
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<pre>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>
<blockquote type="cite">
<pre>On Tue, Jun 8, 2021 at 2:24 PM mkondrin <a href="mailto:mkondrin@hppi.troitsk.ru" target="_blank"><mkondrin@hppi.troitsk.ru></a> wrote:
</pre>
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<pre>On 08.06.2021 12:20, Shivam Kansara wrote:
</pre>
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<pre>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>
</blockquote>
<pre>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></pre>
<br>
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<pre>_______________________________________________
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><img src="https://docs.google.com/uc?export=download&id=15gbx7mtwk0dwsTQj6NfZXVlD_Y1NolOM&revid=0B8aFn9FcnevGK1d2WVlrVmdRaTNtczcvZGNabTB5L2NWbXdvPQ" width="72" height="96"><br></div></div><div dir="ltr"><div><div><div><font color="#666666"><font size="1"><b>-- With Regards</b></font><br></font></div><font color="#666666" size="4" face="georgia, serif">Dr. Shivam Kansara</font></div></div><div><font face="georgia, serif" color="#666666">Web:</font><font color="#ff9900" face="georgia, serif"> <a href="https://scholar.google.co.in/citations?user=gucGzjsAAAAJ&hl=en" target="_blank">https://scholar.google.co.in/citations?user=gucGzjsAAAAJ&hl=en</a></font></div><div><font face="georgia, serif"><font color="#ff9900"> </font><a href="https://www.researchgate.net/profile/Shivam_Kansara" target="_blank">https://www.researchgate.net/profile/Shivam_Kansara</a><font color="#ff9900"><br></font></font></div><div><font color="#ff9900" face="georgia, serif"><div style="font-size:13px;vertical-align:middle;display:inline-block;letter-spacing:0.2px"> </div></font><a href="https://sites.google.com/view/shivamkansara" target="_blank">https://sites.google.com/view/shivamkansara</a></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>