<div class="MsoNormal">Hi,<br> I agree that this statement of the usersguide is not so clear, since in one side after running lstart a new wien user reads:<br> SELECT XCPOT:<br> recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)<br> 5: LSDA<br> 14: GGA (Perdew-Wang 91)<br> and on the other hand there is no option 5 in the vxclm2.<br> <br> However, this is not the case for you, as you have already nicely distinguished the above option 5 from what is stated in the usersguide, ...with the LDA (not <br> LSDA) exchange-correlation potential.... <br> <br> The statement in the usersguide seems to emphasis on the double counting (dc) term, see http://www.wien2k.at/reg_user/textbooks/orbital_potentials.ps .<br> However, this, dc, seems also not
be so serious, because of the following Pavel’s comment:</div> <div class="MsoNormal">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-November/004073.html</div> <br><br><b><i>Thomas Claesson <tcl@kth.se></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Dear Wien users and developers!<br><br>In the usersguide, page 78, you find this text about the LDA+U(HMF) method:<br><br>LDA+U(HMF) - in addition the Hubbard model in the mean field <br>approximation, as introduced by Anisimov et al. 1991 is also <br>implemented. Note, however, that it is to be used with the LDA (not <br>LSDA) exchange-correlation potential in spin polarized calculations!<br><br>I am not sure that I understand the meaning of the last sententence <br>correctly. Does it mean that I only can use option #5 ("5 Perdew and <br>Wang 92, reparameterization of Ceperly-Alder data, the<br>recommended LDA
option", see usersguide page 77) when I choose<br>exchange-correlation potential in case.in0? Which of the available <br>options is the LSDA-option referred to above to not use in this case? <br>Option #1 perhaps?<br><br>Thanks for your replies!<br><br>Best regards,<br>Thomas Claesson<br><br><br><br><br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793
2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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