Thank You. I'll check it out [image: Mailtrack] <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&;> 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) > 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
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