<div dir="ltr"><div>thank you for your quick reply, I'll try right away</div><div>my greeting <span style="font-family:arial,sans-serif;font-size:13px">from</span><span style="font-family:arial,sans-serif;font-size:13px"> </span> Morocco</div>
</div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/10/6 Ari Paavo Seitsonen <span dir="ltr"><<a href="mailto:ari.p.s...@gmail.com" target="_blank">ari.p.s...@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear Mohamed,<div><br></div><div> Oh, if I understand you correctly, _that_ is much easier, just to get the band gap: You can print out the eigenvalues (if you use the OT method, please have a look in the section '&MO_CUBES ... &END MO_CUBES') and see the difference between the lowest unoccupied and highest occupied state.</div>
<div><br></div><div> Greetings,</div><div><br></div><div> apsi</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">2013/10/6 mohamed khuili <span dir="ltr"><<a href="mailto:khuili...@gmail.com" target="_blank">khuili...@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">thank you Mr. Ari Paavo Seitsonen for your explanation, I ask you there's a command to add to my program to get the gap of such a system<br>
<div><br></div><div><br></div></div><div class="gmail_extra"><br>
<br><div class="gmail_quote">2013/10/6 Ari Paavo Seitsonen <span dir="ltr"><<a href="mailto:ari.p.s...@gmail.com" target="_blank">ari.p.s...@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear Mohamed,<div><br></div><div> As CP2K/QuickStep only uses Gamma point, one has to do a back-folding of the electronic states to the irreducible Brillouin zone. To my knowledge this has not yet been implemented though. I know two-three papers where such a scheme has been proposed, so if you or any one else is interested, one can try to do the implementation.</div>
<div><br></div><div> Greetings from Zurich,</div><div><br></div><div> apsi</div></div><div class="gmail_extra"><div><div><br><br><div class="gmail_quote">2013/10/5 mohamed khuili <span dir="ltr"><<a href="mailto:khuili...@gmail.com" target="_blank">khuili...@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>I want you to help me calculate the band structure of the gamma point is that it is possible and how to insert it into the file input</div>
<div>thank you very much</div></div><span><font color="#888888">
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</font></span></blockquote></div><br><br clear="all"><div><br></div></div></div><span><font color="#888888">-- <br>-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari P Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
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</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br>-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari P Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
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