<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div><span style="font-size: 18px;"><i><b>Dear all,</b></i></span></div><div><span style="font-size: 18px;"><i><b> </b></i><span style="font-size: 18px; font-family: courier, 'courier new', monospace; line-height: 19.6px; white-space: pre-wrap;"><i><b>I need to do some band projections to see which band has what percentage of an orbital. I have finished the PW.X, </b></i></span></span><font face="courier, courier new, monospace"><span style="line-height: 19.6px; white-space: pre-wrap; font-size: 18px;"><i><b>projwfc.x and bands.x. </b></i></span></font><span style="font-size: 18px; font-family: courier, 'courier new', monospace; line-height: 19.6px; white-space: pre-wrap;"><i><b>And next step I need to use the 'plotproj.x'program. When I set the input program according the discription of this program:</b></i><br></span></div><div><pre style="font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;"><span style="font-size: 18px;"><i><b>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.</b></i></span></pre><pre style="margin-top: 0px; margin-bottom: 0px;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px; font-size: 24px;"><b><i><b>The error is' Error opening band file'</b></i></b></span></font></pre><pre style="margin-top: 0px; margin-bottom: 0px;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px; font-size: 24px;"><b><i><b>My question is the following:</b></i></b></span></font></pre><pre style="margin-top: 0px; margin-bottom: 0px;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px; font-size: 18px;"><b> </b></span></font></pre></div><div><pre style="font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;"><span style="font-size: 18px;"><i><b>1.what are the criterions for 'ncri',How to choose them ?
2.How to set first_atomic_wfc, last_atomic_wfc?</b></i></span>
</pre></div><div><br></div><br><span style="font-size: 18px;"><i><b> Can somebody send me a </b></i><span style="font-family: courier, 'courier new', monospace; line-height: 19.6px; white-space: pre-wrap;"><i><b>sample input file for plotproj.x</b></i></span></span><br><br><div style="position:relative;zoom:1">--<span style="font-family: courier, 'courier new', monospace; line-height: 19.6px; white-space: pre-wrap;">Best regards</span><div> </div>
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