<div dir="ltr"><font style="font-family:verdana,sans-serif" size="2">Dear GAO Zhe;<br>As told by </font><font><span style="font-family:verdana,sans-serif" class="go">Lorenzo Paulatto, I </span></font><font style="font-family:verdana,sans-serif" size="2">think that LDA+U is just a name and all the important thing is how to include the Hubbard "U" term. However, in may opinion, this still being true only for DFT (LDA or GGA) XC functional, and one should take care if the XC functional is a Hybrid-type one (HF like exchange, EXX ...etc).. I hope I'm right about this !!! </font><br>
<br><br><div dir="ltr"><font><span style="font-family:verdana,sans-serif">==============================================</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">Abdesalem HOUARI</span><br style="font-family:verdana,sans-serif">
<span style="font-family:verdana,sans-serif">-------------------------------------------------------------------------------------------</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">Department of physics, Theoretical Physics Laboratory</span><br style="font-family:verdana,sans-serif">
<span style="font-family:verdana,sans-serif">University of Bejaia-06000. Algeria.</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">E-mail: </span><a style="font-family:verdana,sans-serif" href="http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari@univ-bejaia.dz" target="_blank">abdeslam.houari@univ-bejaia.dz</a><span style="font-family:verdana,sans-serif"> & </span><a style="font-family:verdana,sans-serif" href="http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam@yahoo.fr" target="_blank">habdeslam@gmail.com</a><br style="font-family:verdana,sans-serif">
<a style="font-family:verdana,sans-serif" href="https://sites.google.com/site/houariabdeslam/homepage" target="_blank">https://sites.google.com/site/houariabdeslam/homepage</a><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">===============================================</span></font></div>
<br><br><div class="gmail_quote">2012/3/12 GAO Zhe <span dir="ltr"><<a href="mailto:flux_ray12@163.com">flux_ray12@163.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="line-height:1.7;font-size:14px;font-family:arial"> Dear QE developer and users:<br>I just began to try LDA+U method in QE, by adding lda_plus_u = .true. and Hubbard_U(i) parameters to scf input file, where the U value was determined by following M.Cococcioni's thesis and Prof. Marzari's paper (PRL, 97, 103001).<br>
However, when I check other code about this area, I found these days they are using GGA+U as well. Such like in VASP, I saw they mentioned in forum that LDA or GGA is just depends on XC in pseudo-potential. And in the case of Abinit, the official example is calculated by PBE-PAW pseudo-potential.<br>
Therefore, I am wondering that, if I setted lda_plus_u = .true. and used GGA pseudo-potential, may I say I am using GGA+U method? Since when I tried in that way, I saw the output is as:<br> <span style="color:rgb(0,0,255)"><span style="color:rgb(0,0,255)"> LDA+U calculation, Hubbard_lmax = 2</span><br>
<span style="color:rgb(0,0,255)"> atomic species L Hubbard U Hubbard alpha</span></span><br>Any suggestion is welcome. Thanks.<br><div>--<br>GAO Zhe<br>CMC Lab, Materials Science & Engineering Department,<br>Seoul National University, South Korea<br>
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