Thank you for your kind suggestion. I am concerned about properties, as described by you may change the properties of material?? Could you please share your paper and NP?
On Tue, 8 Jun 2021 at 6:29 PM, Dominik Voigt <[email protected]> wrote: > Dear Dr. Kansara, > > I also computed nanoparticles in the past. What I did for the > construction of spherical shaped structures, was to build a large > 'supercrystal' by translating the unit cell (of the bulk material) in > all three spacial coordinates multiple times and then cut a spherical > geometry out of this crystal (with radius r: r^2 = x^2+y^2+z^2). I used > VMD to do this, maybe this might be helpful for you too. > > Best regards > > Dominik Voigt > > PhD student > University of Applied Sciences Muenster > Department of Chemical Engineering > > On 2021-06-08 14:19, Shivam Kansara wrote: > > Yes I have installed it and had a look at it. Thank you for it. > > First I have 3D CFO but I need cluster so I manually added corner > > atoms that’s why it looks weird. > > Please suggest me if is there any other way to make it cluster from > > bulk (3D)? > > > > On Tue, 8 Jun 2021 at 4:06 PM, mkondrin <[email protected]> > > wrote: > > > >> 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 > >> > >> [image: Mailtrack] > >> > > < > https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&; > > > >> [1] Sender > >> notified by > >> Mailtrack > >> > > < > https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&; > > > >> [1] 06/08/21, > >> 02:50:17 PM > >> > >> 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. > >> > >> _______________________________________________ > >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu [2]) > >> users mailing list > >> > > [email protected]:// > lists.quantum-espresso.org/mailman/listinfo/users > >> > >> 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 > >> > >> _______________________________________________ > >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu [2]) > >> users mailing list > >> > > [email protected]:// > lists.quantum-espresso.org/mailman/listinfo/users > >> > >> _______________________________________________ > >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu [2]) > >> users mailing list > >> > > [email protected]:// > lists.quantum-espresso.org/mailman/listinfo/users > >> > >> _______________________________________________ > >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu [2]) > >> users mailing list [email protected] > >> https://lists.quantum-espresso.org/mailman/listinfo/users > >> > >> -- > >> > >> *-- 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 > > > >> _______________________________________________ > >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu [2]) > >> users mailing list [email protected] > >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu [2]) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users-- > > > > -- 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 > > > > Links: > > ------ > > [1] > > > https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5& > ; > > [2] http://www.max-centre.eu > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- *-- 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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