<div dir="ltr"><div>The phonon code supports nonlocal vdW XC (e.g. vdw-DF) and DFT-D2 (Grimme); does not support Tkatchenko-Scheffler, XDM, DFT-D3<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 26, 2018 at 12:01 AM, Robert Wexler <span dir="ltr"><<a href="mailto:rwexler@sas.upenn.edu" target="_blank">rwexler@sas.upenn.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Lorenzo,<br><div><br></div><div>Thanks for your reply.</div><div><br></div><div>Which version would that be? I was looking at the source code in qe-6.2.1 tonight and found in phq_readin.f90 on line 666 the following:</div><div><br></div><font face="monospace, monospace"> IF (ts_vdw) CALL errore('phq_readin',&<br> 'The phonon code with TS-VdW is not yet available',1)</font><div><br></div><div>Can ph.x handle TS vdW corrections? Is this line just a remnant from an older version?</div><div><br></div><div>Best,</div><div>Rob</div></div><div class="gmail_extra"><span class=""><br clear="all"><div><div class="m_-5734789059946082853gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><span style="font-size:12.8000001907349px">------------------------------<wbr>---------------</span><br></div><div>Robert B. Wexler </div><div>PhD Candidate in Chemistry</div><div>University of Pennsylvania, 2018</div><div><a href="mailto:rwexler@sas.upenn.edu" target="_blank">rwexler@sas.upenn.edu</a></div><div><a href="tel:(215)%20801-8741" value="+12158018741" target="_blank">(215) 801-8741</a></div><div>------------------------------<wbr>---------------<br></div></div></div></div></div></div>
<br></span><div><div class="h5"><div class="gmail_quote">On Sun, Feb 25, 2018 at 10:55 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span><br>
<br>
On 02/25/2018 07:58 PM, Robert Wexler wrote:<br>
> force constants. Since ph.x, to the best of my knowledge, cannot handle<br>
> vdW corrections,<br>
</span> > ... QE version 5.1.<br>
<br>
The current version ph.x can handle vdW corrections with no problems,<br>
but you'll have to upgrade, because v5.1 is very old.<br>
<br>
To get epsilon doing finite derivatives from modern theory of<br>
polarization, via fd_ef, or not by hand, the only difficulty are the<br>
units of measure, is not very efficient it would probably take a billion<br>
k-points. If you insist, and manage to do it, please send us a working<br>
example.<br>
<br>
hth<br>
<span class="m_-5734789059946082853HOEnZb"><font color="#888888"><br>
<br>
--<br>
Lorenzo Paulatto - Paris<br>
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