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

Reply via email to