[Wien] Reg:Boltztrap

[Gregory Pomrehn]

The carrier concentration is found in the 3rd column of each of case.trace,
case.condtens and case.halltens files.  It is in units of
carriers/unitcell.  Positive values correspond to a net hole concentration
and negative values for electrons.

To plot S versus rho, you will need to extract the rows corresponding to a
given temperature, and plot the respective S tensor columns (13-21) in
case.condten with column 3.  You can scale column 3 by the unit cell volume
given in case.outputtrans to get units of carrier/volume.

Greg


On Mon, Feb 6, 2012 at 5:41 AM, Swetarekha Ram <swetarekharam at gmail.com>wrote:

> Dear Prof. Blaha and Wien2k users,
>
>      I am using Bolztrap code newly. I have ran the calculation and I
> got the output also.
> But I have some doubt, to extract data.
>  I want to plot the graph between Thermo power(S) and hole
> concentration (p (holes/cm^3)).
>
> How can I find the hole concentration of my compound.
>  From which file  I can extract the hole concentration  ?
>
> I tried to get the hole concentration and i extracted the same from
> the (sigma/tao) in case.condtens file. But I am not getting the same
> plots like the ref. [PRB 83,233206(2011)]. To extract the hole
> concentration do we have to take some energy range? I want to know,
> where I am wrong ?
> In this point I just want proper explanation.
> Can any one help me?
> Previously I sent my doubt, but i did not get any reply. Please kindly
> reply.
> Thanks in advance.
>
> --
> Swetarekha Ram,
> Research Scholar,
> Dept. of Physics,
> IIT Hyderabad.
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>
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