[Pw_forum] How to prepare the input of plotproj.x
oyxf328 at 126.com
Mon Aug 21 15:24:19 CEST 2017
I need to do some band projections to see which band has what percentage of an orbital. I have finished the PW.X, projwfc.x and bands.x. And next step I need to use the 'plotproj.x'program. When I set the input program according the discription of this program:
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.
The error is' Error opening band file'
My question is the following:
1.what are the criterions for 'ncri',How to choose them ?
2.How to set first_atomic_wfc, last_atomic_wfc?
Can somebody send me a sample input file for plotproj.x
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