ute magnetisation > 7.
I appreciate any help regarding this issue.
Regards
paresh
Ph.D student, IISER BHOPAL
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__
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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3
> Zn 0. 0. 0.
> Zn 0.5556 0. 0.1667
> Zn 0.5556 0. 0.5000
> Zn 0.5556 0. 0.8333
>
> K_POINTS {automatic}
> 3 3 2 0 0 0
>
> Thanks and Regards,
> Kajal
> University of Delhi,
> India
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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ongze Xia
PhD candidate in Photovoltaics Engineering
University of New South Wales
Sydney 2052 Australia
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On Thu, 2013-07-04 at 14:21 +1000, Hongze Xia wrote:
> I did some web search and found no information about the formatting
> for the interatomic force constant (FC) created by "q2r.x".
funny, I searched the archives of the mailing list (link in the
QE web site) with "format force constant file"
/pw_forum/attachments/20130704/588baeae/attachment.html
Dear Rouzbeh,
you can use pwscf to study these processes, but the barriers are often
high enough that the right approach is neb for barriers, plus kinetic
monte carlo.
Have a look at the different papers published by Anton Van Der Ven
(with Ceder, at MIT, and then at UMich), that has studied
2110.8971
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