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<p><tt>Dear Paolo and Nicola,<br>
</tt></p>
<p>We fixed a few bugs in the meta-gga code in CP and implemented
the SCAN through LIBXC. It seems to work fine compared to the
reported binding energies from the original papers. We will check
in this implementation once we finish all the required tests.</p>
<p>Thanks a lot,<br>
Hsin-Yu<br>
</p>
<div class="moz-cite-prefix">On 10/12/16 09:22, Nicola Marzari
wrote:<br>
</div>
<blockquote cite="mid:770d753e-ce8d-7f63-8f0c-e599ba76356f@epfl.ch"
type="cite">
<pre wrap="">
Dear Xifan,
since you were in the nature chemistry paper, maybe you know more about
this?
Thanks a lot!
nicola
On 12/10/2016 15:18, Paolo Giannozzi wrote:
</pre>
<blockquote type="cite">
<pre wrap="">I heard second-hand rumors that an implementation exists in CP. The big
problem with meta-GGAs is their numerical instability.
Paolo
On Tue, Oct 11, 2016 at 11:16 AM, Neven Golenić <<a class="moz-txt-link-abbreviated" href="mailto:nevensky@hdd.hr">nevensky@hdd.hr</a>
<a class="moz-txt-link-rfc2396E" href="mailto:nevensky@hdd.hr"><mailto:nevensky@hdd.hr></a>> wrote:
Hello,
I was wondering if there were any plans on implementing the SCAN
functional in future versions of QE?
It appears to be a very good meta-GGA functional that yields
surprisingly accurate results, especially for non-covalentnly bound
structures and is therefore quite useful for calculations of
supramolecular complexes.
Here is a link to the publication:
<a class="moz-txt-link-freetext" href="http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.115.036402">http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.115.036402</a>
<a class="moz-txt-link-rfc2396E" href="http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.115.036402"><http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.115.036402></a>
The benefits of this functional were also highlighted in Nature
Chemistry:
<a class="moz-txt-link-freetext" href="http://www.nature.com/nchem/journal/v8/n9/abs/nchem.2535.html">http://www.nature.com/nchem/journal/v8/n9/abs/nchem.2535.html</a>
<a class="moz-txt-link-rfc2396E" href="http://www.nature.com/nchem/journal/v8/n9/abs/nchem.2535.html"><http://www.nature.com/nchem/journal/v8/n9/abs/nchem.2535.html></a>
—
Regards
Neven
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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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