<div dir="ltr"><div><div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none;background-color:rgb(255,255,255)">Dear All, <br>
<br>Yes, WEIN2k allows </span><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none;background-color:rgb(255,255,255)">using U&J for d and f simultaneously.<br>
</span></div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none;background-color:rgb(255,255,255)">It would, however, be nice to cross-check the results with Quantum Espresso. <br>
<br></span></div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none;background-color:rgb(255,255,255)">The articles in literature with other codes are very confusing. <br>
<br></span></div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none;background-color:rgb(255,255,255)">For example,  see PHYSICAL REVIEW B 77, 205202 
2008, <br>
</span><div><div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none;background-color:rgb(255,255,255)"></span><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none;background-color:rgb(255,255,255)">which says (at page 3) :<span class=""> </span></span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none;background-color:rgb(255,255,255)"></span><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none;background-color:rgb(255,255,255)"></span><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none;background-color:rgb(255,255,255)"> </span><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;background-color:rgb(255,255,255)">
<div><div>"By adding Us=43.54 eV, the gap is adjusted to 3.3 eV, close to the experimental value of 3.4 eV."  <span class=""> </span><br><br>I do not understand the underlying philosophy to use such a big U. <br>
Such a crazy value may provide a good band gap but <br>sometime leads to a crazy phonon frequency  <br>or a crazy magnetic moment value.  <br>Unfortunately, the literature is crowded with such desperate uses of fitting parameters which confuse a new student too much.  <span class="">Furthermore, publishing quick and sloppy articles <br>
can do more harm than good  to good science. <br></span></div><div><span class="">Probably, </span>only an expert can clean the literature by writing an unambiguous review paper on such desperate attempts.<span class=""></span> <br>
<br></div><div> <span class=""> </span><div style="word-wrap:break-word"><div>Has anyone calculated U for ZnO solid self-consistently ?<span class=""> <br></span></div></div></div></div></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
It is not  so straightforward - it often provides a very big unphysical U,  sometime even a negative value. <span class=""> </span>I hope to see more tutorials or articles (transparent) on DFT+U approach on the QE website, in the forthcoming future.<span class=""> <br>
</span></div><div class="gmail_extra"><br></div><div class="gmail_extra">Best,<br></div><div class="gmail_extra">Suza<br> </div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jun 6, 2014 at 8:31 AM, Mehmet Topsakal <span dir="ltr"><<a href="mailto:mtopsaka@umn.edu" target="_blank">mtopsaka@umn.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p dir="ltr">Dear Simone,</p>
<p dir="ltr">WIEN2k allows using U&J for d and f simultaneously.</p>
<p dir="ltr">Bests.</p></blockquote></div></div></div></div></div></div>