<div dir="ltr">An inclusion of exact exchange (hybrid functional) will have in most cases a similar impact on the band gap as DFT+U and would be alternative, however, as you know, it comes not for free, whereas the computational overhead for DFT+U is rather negligible.<br><br>M.<br><br>On Saturday, 28 June 2014 11:40:35 UTC+2, mohamed khuili  wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div dir="ltr"><span lang="en"><span>Thank you</span> <span>Mr.</span> <span>Matthias</span> <br>                   <span>I tried</span> <span>with what</span> <span>you suggested</span><span>, I</span> <span>got a</span> <span>superior</span> <span>that</span> <span>I found</span> <span>with</span> <span>DFT</span> <span>Gap.</span> <br>                 <span>there</span> <span>is a</span> <span>GGA</span> <span>functional</span> or <span>Meta</span><span>-</span><span>GGA</span> <span>or hybrid</span> </span><span lang="en">for oxyde metal transition, <span>able to play</span></span><span lang="en"><span></span> <span>the role of</span> <span>DFT</span> <span>+</span> <span>U</span> <span>and</span> <span>not</span> <span>consome</span> <span>lot of time?</span> <br><span>thank you</span> <span>Matthias</span></span></div></div></blockquote></div>