<div>Hi Gorge,</div>
<div> It is really a good tool to calculate the transport porperties of materials, but is it accurate enough? Is it useful for anisotropic materials?</div>
<div> </div>
<div>Best regards Alan<br><br> </div>
<div><span class="gmail_quote">2005/10/10, <a href="mailto:georg@chem.au.dk">georg@chem.au.dk</a> <<a href="mailto:georg@chem.au.dk">georg@chem.au.dk</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi Benali<br><br>You can have a look at the BoltzTrap code.<br><a href="http://www.chem.au.dk/~webuorg/new/groups/gm/gm.html">
http://www.chem.au.dk/~webuorg/new/groups/gm/gm.html</a><br><br>It calculates effective mases. If you need it at a specific k-point you'll need<br>to hack the code. Look in the bands.f subroutine for inspiration.<br><br>I'm not really prepared to support the code at the moment
<br><br>Best wishes Georg<br>--<br>Georg Madsen<br>Department of Chemistry<br>Aarhus University<br>DK-8000 Århus C<br>Denmark<br>tlf (+45) 89423885<br><br>_______________________________________________<br>Wien mailing list
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</blockquote></div><br>