Dear Sadek
For the intrans file you have to use your scf file, from where you have to
take the Fermi energy as well as number of electrons.
rgards
sikander

On Fri, Oct 16, 2015 at 7:42 AM, <hannan.sa...@uv.es> wrote:

> Dear All,
> I want to use the BoltzTrap to calculate the transport coefficient for
> some compounds. So at first I tried to run it for the Bi2Te3 example. In
> the Case.intrans, Bi2Te3.intrans, file in the third row we have to
> insert the number of valence elctrons. I thought that we can get this
> number from the case.inst, Bi2Te3.inst, file. But when I counted the
> number of valence electrons in this file, Bi2Te3.inst , I found them
> different from the number written in the Bi2Te3.intrans file that comes
> with the BoltzTrap package,61 instead of 87. So my question is, how can
> I get the number of valence electrons that must be inserted in the
> case.intrans file for this case and hence for another cases?
> Best regards
>
>
>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to