Re: [Wien] case.intrans file

[sikander Azam]

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,  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
>
>
>
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[Wien] case.intrans file

[Hannan.Sadek]

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

 

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Re: [Wien] case.intrans file

[Fecher, Gerhard]

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



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