Hello dear Prof. P. Blaha and WIEN2k users<div>Is there any possibility that this problem is because I was supposed to relax the supercell and find the correct places of atoms after I made supercell and get the minimum energy? <br>
<br><div class="gmail_quote">On Mon, May 2, 2011 at 12:22 PM, TUX naughty <span dir="ltr"><<a href="mailto:naughtytux@gmail.com">naughtytux@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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Hello Dear Wien2k user;</p><p style="padding:1px;margin:1px">I'm working on AlxGa1-xAs using WIEN2k_09 code. I couldn't have obtained correct band gap in the indirect region. I replaced Ga -in a supercell that is based on GaAs- with Al in alloy but with GGA approximation I couldn't find an indirect gap. Then I've applied Engel-Vosko approximation but I've got a indirect gap in the Gamma-R direction that was supposed to be in the L-Gamma-R direction. I don't know where my mistake is?!<br>
</p><br></span></span>I would appreciate any help on this,<br><br>Thanks<br>
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