Dear Saeede<div><br></div><div>What is the unreasonable point ? If you meant the band gap energy you should have compared the band gap energy of your system with some other systems then see the trends ! have you checked it out ? </div>
<div>Also, Indium arsenide's band gap is too small and DFT may not predict it as accurate as you desire. </div><div><br></div><div><br> Best Wishes, m<br>
<br> <br> <br><br><br>----------------------------------------<br>Masoud Nahali<br>SUT<br><a href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a> <br>
<a href="http://alum.sharif.edu/~m_nahali" target="_blank">alum.sharif.edu/~m_nahali</a> <div><br><br></div><br>
<br><br><div class="gmail_quote">On Tue, Aug 28, 2012 at 10:14 PM, Saeedeh S Ravandi wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br> <br>
Hi ,<br>
<br>
I am trying to see InAs band structure Hybride fucntions:<br>
What I have done is using these pseudos; In.pbe-d-rrkjus.UPF and As.pbe-n-van.UPF and have automatic 24x24x24 k-points in my scf calculation and try to see band structure , what I found is not resealable. Do you have any idea , how I can PEB0 oe B3LYP in my calculations ??<br>
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Best Regards,<br>
Saeedeh Ravandi<br>
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<br></blockquote></div></div>