[Pw_forum] Band Character

[Gabriele Sclauzero]

Dear Sumanta,

Sumanta Bhandary wrote:
> Dear Users,
>            Is it possible to  know the character of each band (i.e  
> which orbital & atom is contributing ) from band structure calculation ?

Yes it is possible. You can use projwfc.x after running pw.x (either a scf or an nscf 
calculation, but with k-point set giving a correct sampling of the full BZ) and specify a 
name for the variable filproj. In that file you will find the projections of all the KS 
eigenstates onto the atomic wavefunctions (which are obtained by multiplying the radial 
atomic wavefunctions in the pseudopotential by spherical harmonics).
Part of the same information is given as standard output from projwfc.x: each KS state is 
written as a weighted sum of atomic states (but only the atomic states with weight higher 
than a threshold are written).

HTH

GS


> 
> Best Regards
> Sumanta Bhandary
> Uppsala University
> 
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