[QE-users] Phonons and ESM

[Otani Minoru]

Dear Tom,

So far, ESM(bc1) does not compatible with ph.x.

Best regards,
Minoru
--------------------------------------------------------------------------------------------------------
Minoru Otani, Ph.D., Professor
Center for Computational Sciences and Faculty of Pure and Applied Sciences, 
University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
TEL: +81-29-853-4273
FAX: +81-29-853-6406
E-mail: otani at ccs.tsukuba.ac.jp
Web: https://www2.ccs.tsukuba.ac.jp/public/otani/
--------------------------------------------------------------------------------------------------------


> On Sep 21, 2022, at 22:00, Tom Demeyere <T.Demeyere at soton.ac.uk> wrote:
> 
> Dear users,
> 
> Looking at the code it seems that the “assume_isolated = 2D” is working with ph.x.
> 
> Is ESM (bc1) compatible with ph.x or is the Coulomb truncation preferable for slab calculations?
> 
> Best regards,
> -----------------------------------------
> Tom Demeyere MSc
> PhD student
> Skylaris Research Group
> School of Chemistry, University of Southampton
> 
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220921/a7377bbc/attachment.html>