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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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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