<html><head></head><body bgcolor="#FFFFFF"><div>Should i do separate calculations like nbnd= 12 and later 13, etc. or can i write all down by separating with spaces, comma, etc.<br><br> Gulcin</div><div><br>On Jun 28, 2012, at 12:11 PM, Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>> wrote:<br><br></div><div></div><blockquote type="cite"><div><div class="gmail_quote">On Thu, Jun 28, 2012 at 6:02 PM, Gulcin Tetiker <span dir="ltr"><<a href="mailto:gkucukdalyan@gmail.com" target="_blank">gkucukdalyan@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF"><div>Thanks a lot for the info. I got the idea. So does it mean that if i want to calculate LUMO do i have to add 1 to the HOMO so that the code can print the LUMO level?<br></div><div><div class="h5">
<div></div></div></div></div></blockquote></div><div><br></div><div><br></div><div>The code normally does not compute the LUMO; you need to manually set the number of bands (nbnd) to get it.</div><div><br></div><div>bests</div>
<div><br></div>-- <br><div>Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6</div><div>phone: +33 (0)1 44275 084 / skype: paulatz</div><div>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a></div>
<div>mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</div><br>
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