[Pw_forum] lm decomposed band structure

[Gabriele Sclauzero]

Something like this?

PROGRAM plotproj
!
!  This small program is used to select the band eigenvalues whose
!  wavefunctions projected on atomic wavefunctions have projections larger
!  than a given threshold. It requires two input files. The first is a
!  file with the band eigenvalues, written in the output of pw.x.
!  The input file with the bands has the following format:
!  nbnd, nks     ! number of bands, number of k points
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!
!  The second file is written by the projwfc.x program with the option
!  lsym=.false.
!
!  The input of this program is:
!  filename     ! name of the file with the band eigenvalues
!  filename1    ! name of the file with the projections
!  fileout      ! name of the output file where the bands are written
!  threshold    ! see below
!  ncri         ! number of criterions for selecting the bands
!  for each criterion
!  first_atomic_wfc, last_atomic_wfc   ! the band is selected if the
!                                        sum of the projections on
!                                        the atomic wavefunctions between
!                                        first_atomic_wfc and
!                                        last_atomic_wfc is larger than
!                                        threshold. The sum is done on
!                                        all criterions.
!
#include "f_defs.h"

It is the plotproj.x utility in the PP directory. I never used it actually, since at the 
time I needed this kind of thing this utility was not included in the QE distro and I made 
something similar by my own, so I cannot tell you how this works.


GS


Duy Le wrote:
> Dear all,
> 
> Is there a way (already implemented) to do site-lm decomposed band
> structure? I want to know characters of bands and also which atoms
> contribute to those bands.
> 
> Best regards,
> 
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
> 
> "Men don't need hand to do things"
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> Pw_forum at pwscf.org
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> 

-- 


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