<div dir="auto">Thank you for your kind suggestion. </div><div dir="auto">I am concerned about properties, as described by you may change the properties of material??</div><div dir="auto">Could you please share your paper and NP?</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 8 Jun 2021 at 6:29 PM, Dominik Voigt <<a href="mailto:dv009200@fh-muenster.de">dv009200@fh-muenster.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Dr. Kansara,<br>
<br>
I also computed nanoparticles in the past. What I did for the <br>
construction of spherical shaped structures, was to build a large <br>
'supercrystal' by translating the unit cell (of the bulk material) in <br>
all three spacial coordinates multiple times and then cut a spherical <br>
geometry out of this crystal (with radius r: r^2 = x^2+y^2+z^2). I used <br>
VMD to do this, maybe this might be helpful for you too.<br>
<br>
Best regards<br>
<br>
Dominik Voigt<br>
<br>
PhD student<br>
University of Applied Sciences Muenster<br>
Department of Chemical Engineering<br>
<br>
On 2021-06-08 14:19, Shivam Kansara wrote:<br>
> Yes I have installed it and had a look at it. Thank you for it.<br>
> First I have 3D CFO but I need cluster so I manually added corner<br>
> atoms that’s why it looks weird.<br>
> Please suggest me if is there any other way to make it cluster from<br>
> bulk (3D)?<br>
> <br>
> On Tue, 8 Jun 2021 at 4:06 PM, mkondrin <<a href="mailto:mkondrin@hppi.troitsk.ru" target="_blank">mkondrin@hppi.troitsk.ru</a>><br>
> wrote:<br>
> <br>
>> On 08.06.2021 14:12, Shivam Kansara wrote:<br>
>> <br>
>>> Dear Prof. Kondrin,<br>
>>> Herewith I am attaching the output file.<br>
>>> Please check it once and suggest me changes if needed.<br>
>>> <br>
>>> Thank you<br>
>> I would really recommend you to install JMol on your local<br>
>> computer. Although overall picture looks decent, but still CFO<br>
>> nanoparticle contains dimers Co-H (pink and white atoms) which is in<br>
>> my opinion is highly unstable.<br>
>> <br>
>> On Tue, Jun 8, 2021 at 2:50 PM Shivam Kansara <<a href="mailto:sidkans23@gmail.com" target="_blank">sidkans23@gmail.com</a>><br>
>> wrote:<br>
>> <br>
>> Thank You. I'll check it out<br>
>> <br>
>> [image: Mailtrack]<br>
>> <br>
> <<a href="https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&" rel="noreferrer" target="_blank">https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&</a>><br>
>> [1] Sender<br>
>> notified by<br>
>> Mailtrack<br>
>> <br>
> <<a href="https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&" rel="noreferrer" target="_blank">https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&</a>><br>
>> [1] 06/08/21,<br>
>> 02:50:17 PM<br>
>> <br>
>> On Tue, Jun 8, 2021 at 2:45 PM mkondrin <<a href="mailto:mkondrin@hppi.troitsk.ru" target="_blank">mkondrin@hppi.troitsk.ru</a>><br>
>> wrote:<br>
>> <br>
>> On 08.06.2021 13:01, Shivam Kansara wrote:<br>
>> <br>
>> Thank you for your response.<br>
>> I am looking for interaction between CNT and CFO.<br>
>> I am considering following CNT, Please have a look, Both have<br>
>> different<br>
>> crystal phases.<br>
>> <br>
>> Thank you in advance.<br>
>> <br>
>> Dear Shivam!<br>
>> <br>
>> Just open your slurm/QE output in JMol (jmol slurm-1536270.out) and<br>
>> you<br>
>> will get an idea what is wrong with your structure. Hope this helps.<br>
>> <br>
>> Sincerely yours,<br>
>> M. V. Kondrin<br>
>> <br>
>> On Tue, Jun 8, 2021 at 2:24 PM mkondrin <<a href="mailto:mkondrin@hppi.troitsk.ru" target="_blank">mkondrin@hppi.troitsk.ru</a>><br>
>> <<a href="mailto:mkondrin@hppi.troitsk.ru" target="_blank">mkondrin@hppi.troitsk.ru</a>> wrote:<br>
>> <br>
>> On 08.06.2021 12:20, Shivam Kansara wrote:<br>
>> <br>
>> Dear all,<br>
>> Herewith I am attaching the input & output files of CoFe2O4 and I<br>
>> spent a<br>
>> lot of time optimizing it. But the system is not going to converge.<br>
>> Please help me for the same.<br>
>> <br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a> [2])<br>
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>> <br>
>> Dear Shivam!<br>
>> <br>
>> Your structure looks very weird, so it is not surprising that it<br>
>> does<br>
>> not converge (jmol image is attached). Try to select more realistic<br>
>> initial structure.<br>
>> <br>
>> Sincerely yours,<br>
>> M. V. Kondrin<br>
>> <br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a> [2])<br>
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>> <br>
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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> [2])<br>
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>> <br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a> [2])<br>
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>> --<br>
>> <br>
>> *-- With Regards*<br>
>> Dr. Shivam Kansara<br>
>> Web: <a href="https://scholar.google.co.in/citations?user=gucGzjsAAAAJ&hl=en" rel="noreferrer" target="_blank">https://scholar.google.co.in/citations?user=gucGzjsAAAAJ&hl=en</a><br>
>> <a href="https://www.researchgate.net/profile/Shivam_Kansara" rel="noreferrer" target="_blank">https://www.researchgate.net/profile/Shivam_Kansara</a><br>
>> <br>
>> <a href="https://sites.google.com/view/shivamkansara" rel="noreferrer" target="_blank">https://sites.google.com/view/shivamkansara</a><br>
> <br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a> [2])<br>
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> <br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a> [2])<br>
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> <br>
> -- With Regards<br>
> Dr. Shivam Kansara<br>
> Web: <a href="https://scholar.google.co.in/citations?user=gucGzjsAAAAJ&hl=en" rel="noreferrer" target="_blank">https://scholar.google.co.in/citations?user=gucGzjsAAAAJ&hl=en</a><br>
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> <br>
> <a href="https://sites.google.com/view/shivamkansara" rel="noreferrer" target="_blank">https://sites.google.com/view/shivamkansara</a><br>
> <br>
> Links:<br>
> ------<br>
> [1] <br>
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> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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_______________________________________________<br>
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></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="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>