[Wannier] Boltzwann output

[Giovanni Pizzi]

Dear Alex,

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.
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.

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.

Best,
Giovanni


--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

On 27 Oct 2016, at 21:55, Alex Gal Aziz <A.G.Aziz at pgr.reading.ac.uk<mailto:A.G.Aziz at pgr.reading.ac.uk>> wrote:

As I understand Boltzwann gives the transport properties and TDF as a function of chemical potential.

I am interested in obtain the values only for a specific band and also as a function of k. Is this possible?

I am also wondering how to obtain the doping concentration (p-n) in BoltzTRAP this is given as N is there something similar in Boltzwann, or can it be easily calculated?

Thanks

Alex Aziz
PhD student
University of Reading
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