Maybe it is just the number of electrons in the occupied bands that are 
analysed,
there may be some more "valence" bands below the energy window

you can check it from the DOS by integrating it only from the bottom of the 
energy window up to the Fermi energy

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von hannan.sa...@uv.es 
[hannan.sa...@uv.es]
Gesendet: Freitag, 16. Oktober 2015 16:42
An: A Mailing list for WIEN2k users
Betreff: [Wien] case.intrans file

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