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

[大谷実]

Dear Thomas,

Thank you for letting me know this. You are right. The stress calculation with ESM boundary conditions are supported by version 6.2.

Best,
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: Thomas Brumme <thomas.brumme at uni-leipzig.de>
Sent: Thursday, March 8, 2018 6:35:20 PM
To: General discussion list for Quantum ESPRESSO developers; 大谷実
Subject: Re: [QE-developers] Fwd: About the ESM calculation in Quantum ESPRESSO

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<mailto:minoru.otani at aist.go.jp>
--------------------------------------------------------------------------------------------------------


________________________________________
From: developers <developers-bounces at lists.quantum-espresso.org><mailto:developers-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com><mailto:p.giannozzi at gmail.com>
Sent: Thursday, March 8, 2018 4:44 AM
To: developers at lists.quantum-espresso.org<mailto: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><mailto: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><mailto: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




_______________________________________________
developers mailing list
developers at lists.quantum-espresso.org<mailto:developers at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/developers


--
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<mailto:thomas.brumme at uni-leipzig.de>