<br>Dear Paul and Eyvaz,<br><br>here is an update on the phonon +U code.<br>The implementation has been recently completed and the code seems to work although, sometimes, calculations with finite U seem more problematic <br>
to converge than with the standard (uncorrected) DFT functionals. we are finishing the testing and producing some results for selected systems.<br><br>We are interested in porting the implementation on the latest version of QE and in releasing it as soon as possible.<br>
However, at the moment, Andrea Floris, who did the implementation and is the only person who knows the details of it, cannot work on this <br>personally. Hopefully soon we will have someone learning the implementation (and the phonon code too) who will be able to <br>
to release the code to the QE distribution with proper documentation.<br><br>Best regards,<br><br>Matteo<br><br><br><br><br><div class="gmail_quote">On Sun, Feb 6, 2011 at 2:11 PM, Eyvaz Isaev <span dir="ltr"><<a href="mailto:eyvaz_isaev@yahoo.com" target="_blank">eyvaz_isaev@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Hello Paul,<br>
<br>It is great to know that Walter is still active. My personal respect.<br>As we are aware, LDA_U plus phonons (and may be electron-phonon, as well) is mostly implemented and we just are waiting when Matteo C. releases it .<br>
<br>Bests,<br>Eyvaz.<br> <br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><b><span style="font-weight: bold;">From:</span></b> W2AGZ <<a href="mailto:w2agz@w2agz.com" target="_blank">w2agz@w2agz.com</a>><br>
<b><span style="font-weight: bold;">To:</span></b> <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br><b><span style="font-weight: bold;">Sent:</span></b> Sun, February 6, 2011 8:16:36 AM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum]
Lunch Yesterday with Walter Kohn<br></font><br>
<div><p class="MsoNormal">To All Within the PWscf Community:</p><p class="MsoNormal"> </p><p class="MsoNormal">Yesterday I was honored to be invited to have lunch with Walter Kohn, one of four in the company of Ted Geballe, Steve Kivelson and Mac Beasley of the Applied Physics Faculty of Stanford. I believe the QE community would enjoy knowing that Walter, at age 88, is very active and engaged, especially in promoting wind and solar as the future energy scenario of the US (not one I totally agree with, BTW). I first met Walter in the late 1970s when I was at IBM and collaborating with Doug Scalapino on Monte Carlo simulations of low dimensional fermion Hubbard-like models.</p>
<p class="MsoNormal"> </p><p class="MsoNormal">We did get a few minutes to discuss the future of DFT as well, and agree that our community would benefit greatly from the extension of LDA+U, particularly to electron-phonon
interactions. Nicola? Mateo? Eyvaz?</p><p class="MsoNormal"> </p><p class="MsoNormal">-Paul</p></div></div></div>
</div><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br><font color="#888888">Matteo Cococcioni<br>
Department of Chemical Engineering and Materials Science,<br>
University of Minnesota<br>
421 Washington Av. SE<br>
Minneapolis, MN 55455<br>
Tel. +1 612 624 9056 Fax +1 612 626 7246</font><br>