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

[Paolo Giannozzi]

(and here the attachments)
---------- Forwarded message ----------
From: Honghui Wu <hhwuaa at connect.ust.hk>
Date: Wed, Mar 7, 2018 at 5:32 AM
Subject: Fwd: About the ESM calculation in Quantum ESPRESSO
To: p.giannozzi at gmail.com



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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