[QE-users] Projected band structure

[Lorenzo Sponza]

Dear Mina,

The first thing to do is to make a bandstructure calculation as usual, 
being careful that the disk_io variable is at least set to its default 
value 'medium' (probably 'low' will work too, but I haven't tried). In 
fact you need QE to access wavefunctions for the projection.

Once the band structure calculation is over, you post-process the output 
with projwfc.x. The outdir and prefix variables must be set as in the 
previous calculation in order to access the wavefunctions. Pay attention 
in setting the variable kresolvedddos = .TRUE.

You may play with the other parameters. I usually set

ngauss = 0

degauss = 0.036748

DeltaE = 0.01

and that's it.

At the end of the projwfc.x run, basically you have all the information. 
Then it's just a matter of rearranging the data. You can use the script 
'projwfc_to_bands.awk' that you can find here : 
https://gitlab.com/QEF/q-e/-/tree/develop/PP/examples/projected_bands_example 
. Personally I find handy to use a home-made python script that wraps 
the .awk and re-writes the output in a more convenient way for me. I'm 
not sure I can append it to this response. In case you want it, just 
contact me privately.

Hope that has been useful.

Best regards

-- 

Dr. Lorenzo Sponza
Chargé de Recherche au CNRS
Laboratoire d'étude de microstructures (LEM), CNRS-ONERA
29 Avenue de la division Leclerc, 92322 Châtillon
Tel: +33146734464

Le 2023-12-01 06:23, Mina Hemati via users a écrit :

> Dear all
> I would like to calculate projected band structure. could you please 
> guide me regarding this?
> 
> Best regards
> Mina
> PHD of solid state physics
> Iran University of science and technology.
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