Dear Alay,<br><br>DFT+U is more than just a SIC correction method. It corrects some self-interaction, but also incorporates Hartree-Fock effects via a Coulomb matrix. See PHYSICAL REVIEW B 79, 035103 (2009).<br><br>To tread both d and f electrons try:<br>
EuTe.inorb<br>1 1 0 nmod, natorb, ipr<br>PRATT,1.0 mixmod, amix<br>1 2 2 3 iatom nlorb, lorb # treating d electrons with Ueff = 0.5000, How to treat f electrons as well?<br>
1 nsic (LDA+U(SIC) used)<br>0.500 0.0 U J
<br>0.500 0.0 U J
<br><br>Cheers,<br>David.<br><br><div class="gmail_quote">2011/7/19 Muhammad Alay-e-Abbas <span dir="ltr"><<a href="mailto:alayabbas@googlemail.com">alayabbas@googlemail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear All,<br> <br>I am running wien version 11.1 on a Core 2 duo Laptop with<br>Fedora 8 operating system, ifort compiler and mkl math libraries. The purpose of my calculations is to get band structures of Eu chalcogenides. I want to treat both d and f electrons of Eu atom with the additional U potential using the SIC approach.<br>
How shall i modify the case.inorb file if Eu is atom number 1 in the following?<br> <br>EuTe.inorb<br>1 1 0 nmod, natorb, ipr<br>PRATT,1.0 mixmod, amix<br>1 1 2 iatom nlorb, lorb # treating d electrons with Ueff = 0.5000, How to treat f electrons as well?<br>
1 nsic (LDA+U(SIC) used)<br>0.500 0.0 U J
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