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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_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
