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

[Thomas Brumme]

Dear Honghui Wu,

Furthermore, I saw in your output that you're using version 6.0 - I think
there was at least one bugfix for the ESM forces but maybe it was for a
different boundary condition. Yet, in the release log I see that the stress
calculation with the ESM method is only possible since version 6.2!?

Regards

Thomas


On 08.03.2018 05:52, 大谷実 wrote:
> 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
> --------------------------------------------------------------------------------------------------------
> 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
> --------------------------------------------------------------------------------------------------------
>
>
> ________________________________________
> 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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-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de

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