[QE-users] k-resolved pdos

[Lorenzo Sponza]

Dear Mina,

The k-resolved projection is required if you need to calculate the 
fatbands, but for DOS it's not really handy. Either you launch again 
projwfc with kresolveddos=.false. , or you write a script that sum all 
contributions coming from the same k-point. However, I suggest to run a 
new calculation because the output of your projwfc has been obtained 
after a bandstructure calculation. As a consequence, the k-points are 
arranged along a path instead of forming a regular mesh, which is what 
you need for your DOS to be meaningful.

In summary, if I were you, I would run a new NSCF calculation with the 
proper parameters of the dos (tetrahedron method for the occupation, 
number of bands, whatever...) paying attention in putting disc_io = 
'medium' or 'low' at least. Then run a projwfc with the same prefix and 
outdir as the NSCF calculation, and the variables filpdos = 'pdos' and 
filproj = 'proj'. The default of kresolveddos is .false., so you don't 
have to bother with that.

Most likely, the output will still require some additional 
post-processing from your side to be plottable in a convenient way, but 
at least you will start with a meaningful sampling of the Brillouin 
Zone.

Hope my advise has been useful.

Cheers

Le 2023-12-06 07:37, Mina Hemati via users a écrit :

> Dear QE users
> 
> i have done k-resolved dos calculations in order to do projected band 
> structure. now i have some k.pdos_atm#X_wfc outputs of projwfc.x. These 
> output are different from pdos. i want to plot them by xmgrace.
> Could you please guide me to plot these k.pdos file with xmgrace?
> 
> Best regards
> Mina
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-- 
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

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