Pwscf also print the highest occupied and the lowest unoccupied band when you treat your system like an insulator using fixed ? because I cannot find those two value at the end of the output! I know, when you deal with a metal PWscf use to print out the Fermi energy!<br>
This question is actually very stupid, but I can't find them out !<br>Thanks <br><div class="gmail_quote">On Fri, Mar 27, 2009 at 7:30 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im"><br>
On Mar 27, 2009, at 24:48 , Pieremanuele Canepa wrote:<br>
<br>
> how Can I figure out the band gap once I got the bands calculation<br>
> with PWscf?<br>
<br>
</div>the code prints either the Fermi energy (for metals) or the difference<br>
between the lowest unoccupied and highest occupied energy levels<br>
<br>
---<br>
<font color="#888888">Paolo Giannozzi, Democritos and University of Udine, Italy<br>
</font><div><div></div><div class="h5"><br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Pieremanuele Canepa<br>Room 230<br>School of Physical Sciences, Ingram Building,<br>University of Kent, Canterbury, Kent,<br>CT2 7NH<br>United Kingdom<br>-----------------------------------------------------------<br>
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