[QE-developers] About the ESM calculation in Quantum ESPRESSO

[Paolo Giannozzi]

Dear Hongui Wu

everybody whose email was active in the old mailing lists has been
transferred to the new ones. You are welcome to subscribe (link here:
http://www.quantum-espresso.org/forum/, please read the entire page). I am
forwarding your message to the developers mailing list, since I know very
little about ESM in QE

Paolo

On Wed, Mar 7, 2018 at 5:32 AM, Honghui Wu <hhwuaa at connect.ust.hk> wrote:

>
> Dear Prof. Paolo Giannozzi ,
>
> Sorry to bother you. My email address has not been added to the mailing
> list yet.
>
> I am a user of the ESM method for a charged two-dimensional system in
> Quantum Expresso. When I run the ESM example of vc-relax calculation for
> graphene in Quantum Expresso package, I find the energy from my calcaultion
> is periodic oscillation. However, the results from your reference of the
> example is normal. The input files are directly from your example. I am not
> sure what is the problem. I attached my calculation files to this email.
> Can you help take a look and share your suggestion?
>
> Thank you very much for you time! I look forward to hearing from you.
>
> Best regards,
> Honghui Wu
>
>
>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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