<div dir="ltr"><pre style="white-space:pre-wrap;color:rgb(0,0,0)">Dear Respected Collegues,
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.</pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)"><br></pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)">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
Thank you very much
<div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;white-space:normal"><font face="Helvetica Neue, Arial, sans-serif"><span style="font-size:15px">Mukhtar Lawan Adam</span></font></div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;white-space:normal"><font face="Helvetica Neue, Arial, sans-serif"><span style="font-size:15px">National Synchroton Radiation Lab.,</span></font></div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;white-space:normal"><font face="Helvetica Neue, Arial, sans-serif"><span style="font-size:15px">University of Science and Technology of China</span></font></div>
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