[Pw_forum] How to understand Local DOS of a certain atom in qe example

朱林光 zhulg12 at lzu.edu.cn
Mon Feb 13 15:04:26 CET 2017


Dear all qe users:
   I  have  a problem of understanding Local DOS of a certain atom in qe example,especially the term irmin(*,*) and irmax in the following input file,I don't understand why and how we can do the LDOS calculations of a certain atom only by defining the value of irmin and irmax?especially how can we use the value of irmin to specify the LDOS we are going to calculate is above the surface Al not above the surface As? for example  irmin(1,1)= 0, irmax(1,1)= 2, irmin(2,1)= 0, irmax(2,1)= 2, irmin(3,1)=63, irmax(3,1)=65,
 &projwfc
    prefix  = 'AlAs110'
    outdir='$TMP_DIR/',
    ngauss=0
    degauss=0.01
    DeltaE=0.02
    tdosinboxes=.true.
    plotboxes=.true.
    n_proj_boxes=8

!! Boxes centered on the first vacuum layer:
  !! 1) above the surface Al
    irmin(1,1)= 0, irmax(1,1)= 2, irmin(2,1)= 0, irmax(2,1)= 2, irmin(3,1)=63, irmax(3,1)=65,
  !! 2) above the surface As
    irmin(1,2)= 9, irmax(1,2)=11, irmin(2,2)= 5, irmax(2,2)= 7, irmin(3,2)=63, irmax(3,2)=65,
  !! 3) above the 2nd layer Al
    irmin(1,3)= 9, irmax(1,3)=11, irmin(2,3)=14, irmax(2,3)=16, irmin(3,3)=63, irmax(3,3)=65,
  !! 4) as large as the surface unit cell
    irmin(1,4)= 1, irmax(1,4)=18, irmin(2,4)= 1, irmax(2,4)=27, irmin(3,4)=63, irmax(3,4)=65,

!! Same as above, centered on the second vacuum layer:
    irmin(1,5)= 0, irmax(1,5)= 2, irmin(2,5)= 0, irmax(2,5)= 2, irmin(3,5)=72, irmax(3,5)=74,
    irmin(1,6)= 9, irmax(1,6)=11, irmin(2,6)= 5, irmax(2,6)= 7, irmin(3,6)=72, irmax(3,6)=74,
    irmin(1,7)= 9, irmax(1,7)=11, irmin(2,7)=14, irmax(2,7)=16, irmin(3,7)=72, irmax(3,7)=74,
    irmin(1,8)= 1, irmax(1,8)=18, irmin(2,8)= 1, irmax(2,8)=27, irmin(3,8)=72, irmax(3,8)=74,
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