<div dir="ltr">Alternatively,<div><br></div><div>If you can afford doing HSE calculations for your system, you can tune your U parameters according to HSE DOS. </div><div><br></div><div>As we did here : <a href="http://www.sciencedirect.com/science/article/pii/S0927025614005059">http://www.sciencedirect.com/science/article/pii/S0927025614005059</a> (fig 5)</div><div><br></div><div>Bests</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 28, 2015 at 6:31 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">As far as I know, two methods are currently used to calculated U in WIEN2k [ <a href="http://www.cms.tuwien.ac.at/media/uploads/cms/psi-presentations/Blaha.ppt" target="_blank">http://www.cms.tuwien.ac.at/media/uploads/cms/psi-presentations/Blaha.ppt</a> (Slide 10) ]:<br>
<br>
1) Fitting method: Adjust U until the desired results are obtained (i.e., until the calculated results are matched to the experimental results)<br>
<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12261.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12261.html</a><br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12171.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12171.html</a><br>
<br>
The U value is usually picked for the fit so that it minimizes the average error among several different properties [ J. Chem. Theory Comput. vol. 7 p. 2218 (2011): <a href="http://pubs.acs.org/doi/abs/10.1021/ct200202g" target="_blank">http://pubs.acs.org/doi/abs/10.1021/ct200202g</a> ].<br>
<br>
2) Constrained LDA (cLDA) method<br>
<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11746.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11746.html</a><br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08794.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08794.html</a><br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07587.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07587.html</a><br>
<a href="http://arxiv.org/abs/1206.3533v2" target="_blank">http://arxiv.org/abs/1206.3533v2</a><br>
<br>
It is noted that Ueff values obtained from this method are known to be of questionable accuracy [ JAP vol. 109 p. 063707 (2011): <a href="http://dx.doi.org/10.1063/1.3562145" target="_blank">http://dx.doi.org/10.1063/1.3562145</a> , PRB vol. 76 p. 155123 (2007): <a href="http://link.aps.org/doi/10.1103/PhysRevB.76.155123" target="_blank">http://link.aps.org/doi/10.1103/PhysRevB.76.155123</a> ].<br>
<br>
There is a comparison between different constrained DFT methods in the file at:<br>
<br>
<a href="http://www.fhi-berlin.mpg.de/~xinguo/talks/jiang_cdft-coffeetalk.pdf" target="_blank">http://www.fhi-berlin.mpg.de/~xinguo/talks/jiang_cdft-coffeetalk.pdf</a><br>
<br>
The linear response method seems to be popular with other DFT software like Quantum-ESPRESSO [ <a href="http://hjklol.mit.edu/content/calculating-hubbard-u" target="_blank">http://hjklol.mit.edu/content/calculating-hubbard-u</a> ].<br>
<br>
I hope the references above help and good luck.<div><div class="h5"><br>
<br>
On 5/27/2015 6:45 AM, Tuan Vu wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Dear creators!<br>
<br>
I have come across a difficulty in realization your program. Can you explain, how to calculate the parameter U for the case, when the d-subshell is completely full filled.(example Zn, Ag or 5d Hg, Tl, Pb)<br>
<br>
I am grateful to you in advance.<br>
<br>
Yours sincerely, the third year post-graduate student of Don State Technical University<br>
<br>
</blockquote></div></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div>Mehmet Topsakal</div><div>Chemical Engineering and Materials Science,</div><div>University of Minnesota, Postdoctoral Associate,</div><div><a href="https://www.researchgate.net/profile/Mehmet_Topsakal/" style="color:rgb(17,85,204)" target="_blank">www.researchgate.net/profile/Mehmet_Topsakal</a></div></div></div></div>
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