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Dear Alex,
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<div class="">getting a value as a function of k is possible, but requires changing the code, as currently the code integrates over k to get the TDF. So it is possible, but requires some coding.</div>
<div class="">To get the value for a specific band, this also requires to do some coding (this is though simpler than resolving over k). Another solution is to disentangle/wannierize only that band.</div>
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<div class="">Finally, to get the doping concentration, you need to integrate the DOS (that you can during the BoltzWann run, there is a flag to output it) and then find the value of the chemical potential corresponding to the doping you are interested into.
You need to be careful in integrating over a dense-enough mesh. There is some explanation also in the final part of the BoltzWann paper.</div>
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<div class="">Best,</div>
<div class="">Giovanni</div>
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-- </div>
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Giovanni Pizzi</div>
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Theory and Simulation of Materials and MARVEL, EPFL</div>
<div class=""><a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a></div>
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<a href="http://nccr-marvel.ch/en/people/profile/giovanni-pizzi" class="">http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</a></div>
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<div class="">On 27 Oct 2016, at 21:55, Alex Gal Aziz <<a href="mailto:A.G.Aziz@pgr.reading.ac.uk" class="">A.G.Aziz@pgr.reading.ac.uk</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">As I understand Boltzwann gives the transport properties and TDF as a function of chemical potential.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I am interested in obtain the values only for a specific band and also as a function of<span class="Apple-converted-space"> </span><i class="">k.<span class="Apple-converted-space"> </span></i>Is this
possible?</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I am also wondering how to obtain the doping concentration (p-n) in BoltzTRAP this is given as<span class="Apple-converted-space"> </span><i class="">N</i> is there something similar in Boltzwann, or
can it be easily calculated?</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Thanks</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Alex Aziz</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">PhD student</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">University of Reading</div>
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<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Wannier
mailing list</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<a href="mailto:Wannier@quantum-espresso.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">Wannier@quantum-espresso.org</a><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<a href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a></div>
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