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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