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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