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]> > <[email protected]> wrote: > > > Thank You. I'll check it out > > [image: > Mailtrack]<https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> > > <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> > Sender > notified by > Mailtrack<https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> > > <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> > 06/08/21, > 02:50:17 PM > > On Tue, Jun 8, 2021 at 2:45 PM mkondrin <[email protected]> > <[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]> <[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) > users mailing list > [email protected]https://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) > 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 > > > _______________________________________________ > 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 > > > > _______________________________________________ > 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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