[QE-users] Effective mass

[patrizio.graziosi at cnr.it]

Hi Mayuri,

if you are interested in the effective masses relevant to charge  
transport (DOS mass and conductivity mass) in a semiconductor or  
insulator (with a bandgap) you can use the EMAF code  
https://github.com/PatrizioGraziosi/EMAF-code

  From QE you do scf --> nscf (finer grid) --> fs.x to save a bxsf file

Then, the bxsf file can be used to be converted by a routine you can  
find in the link above and used by the EMAF code.

You can write to me for info and support.

Best,
Patrizio




Mayuri Bora <mayu219 at tezu.ernet.in> ha scritto:

> Dear All,
>
> Can anyone suggest how can i calculate effective mass by using quantum
> espresso?
>
> regards
> Mayuri
>
>
> Mayuri Bora
> INSPIRE Fellow
> Advanced Functional Material Laboratory
> Tezpur University
> Napaam
> http://www.tezu.ernet.in/afml/
>
>
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-- 

Patrizio Graziosi, PhD

Research Scientist

CNR - ISMN
Institute for the Study of Nanostructured Materials