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<p>Dear Honghui Wu,<br>
</p>
<p>Furthermore, I saw in your output that you're using version 6.0 -
I think<br>
there was at least one bugfix for the ESM forces but maybe it was
for a<br>
different boundary condition. Yet, in the release log I see that
the stress<br>
calculation with the ESM method is only possible since version
6.2!?</p>
<p>Regards</p>
<p>Thomas<br>
</p>
<br>
<div class="moz-cite-prefix">On 08.03.2018 05:52, $BBgC+<B(B wrote:<br>
</div>
<blockquote type="cite"
cite="mid:KAWPR01MB1201453AE9BFBB94979B57FBB6DF0@KAWPR01MB1201.jpnprd01.prod.outlook.com">
<pre wrap="">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: <a class="moz-txt-link-abbreviated" href="mailto:minoru.otani@aist.go.jp">minoru.otani@aist.go.jp</a>
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________________________________________
From: developers <a class="moz-txt-link-rfc2396E" href="mailto:developers-bounces@lists.quantum-espresso.org"><developers-bounces@lists.quantum-espresso.org></a> on behalf of Paolo Giannozzi <a class="moz-txt-link-rfc2396E" href="mailto:p.giannozzi@gmail.com"><p.giannozzi@gmail.com></a>
Sent: Thursday, March 8, 2018 4:44 AM
To: <a class="moz-txt-link-abbreviated" href="mailto:developers@lists.quantum-espresso.org">developers@lists.quantum-espresso.org</a>
Subject: [QE-developers] Fwd: About the ESM calculation in Quantum ESPRESSO
(and here the attachments)
---------- Forwarded message ----------
From: Honghui Wu <<a class="moz-txt-link-abbreviated" href="mailto:hhwuaa@connect.ust.hk">hhwuaa@connect.ust.hk</a><a class="moz-txt-link-rfc2396E" href="mailto:hhwuaa@connect.ust.hk"><mailto:hhwuaa@connect.ust.hk></a>>
Date: Wed, Mar 7, 2018 at 5:32 AM
Subject: Fwd: About the ESM calculation in Quantum ESPRESSO
To: <a class="moz-txt-link-abbreviated" href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a><a class="moz-txt-link-rfc2396E" href="mailto:p.giannozzi@gmail.com"><mailto:p.giannozzi@gmail.com></a>
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
</pre>
<br>
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<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
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: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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