[Pw_forum] How to prepare the input of plotproj.x

oyxf328 oyxf328 at 126.com
Mon Aug 21 15:24:19 CEST 2017

Dear all,
        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

--Best regards

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170821/1b98a1a4/attachment.html>

More information about the users mailing list