[Pw_forum] question about projwfc.x
nnlinh at sissa.it
Mon Apr 19 16:10:50 CEST 2010
Parwana HABIBI wrote:
> I would like to study the character of a surface state in chromium (is
> it more dz2 or dxy or .. ?), and for that, I've done a projwfc calculation.
> It gives me on each kpt, each band and the total weight of all the orbitals.
Here, I am not clear about what you meant as kpt ???
> What I would like to get is the contribution for each orbital separate.
The fact that what you get from projwfc calculation are not only for all
orbitals of each atom but also Projected DOS on each valence orbital of
the each atom.
Is it right ? If so, see more in
> Is that possible? Or should I change a piece of the code? and if so? how
p/s: Pls enclose your affiliation 's name in next discusses.
> do I know the right place?
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> Pw_forum at pwscf.org
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