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

[大谷実]

Dear Honghui Wu,

We have tested your input file and get a good result as the attached output file.
Please check your compilation and machine environment.

I recommend you to start from a normal vc-relax calculation (without ESM).

Best regards,
Minoru
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National Institute of Advanced Industrial Science and Technology,
Research Centre for Computational Design of Advanced Functional Materials
E-mail: minoru.otani at aist.go.jp
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________________________________________
From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Thursday, March 8, 2018 4:44 AM
To: developers at lists.quantum-espresso.org
Subject: [QE-developers] Fwd: About the ESM calculation in Quantum ESPRESSO

(and here the attachments)
---------- Forwarded message ----------
From: Honghui Wu <hhwuaa at connect.ust.hk<mailto: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<mailto: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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