[Pw_forum] plotproj.x help needed

Rajdeep Banerjee rajdeep.jzs at gmail.com
Thu Jun 26 12:23:38 CEST 2014


Dear all,
            I need to do some band projections to see which band has what
percentage of an orbital. For that I believe I need to use the 'plotproj.x'
program. I've read the previous discussions about this and also the
plotproj.f90 starting desciption which goes as follows:

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.

My questions are:
1. How to select the threshold?
2. what are the criterions for 'ncri' / How to choose them ?
3. first_atomic_wfc, last_atomic_wfc - are these the file names of the wfcs
written in pw,x 'outdir' ?
4. can anyone please send a sample input file for plotproj.x ?

             Thanks in advance,
Rajdeep Banerjee
PhD student
JNCASR
Bangalore, India
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