[QE-users] Fwd: LDOS

[imane BEZZAOUI]

---------- Forwarded message ---------
De : imane BEZZAOUI <imane.bezzaoui at ump.ac.ma>
Date: ven. 16 déc. 2022 à 20:59
Subject: LDOS
To: <users at lists.quantum-espresso.org>


Dear QE users,

I would calculate the LDOS of Cu-Cu(111) with 18 layers I used projwfc.x
for that I set the  parameter "tdosinboxes
<https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#tdosinboxes>=.true.".
I based  the PP/examples/example03/ directory

my question is : how i chose ""n_proj_boxes"" and ""rmin(j,n),  irmax(j,n)""

PP/examples/example03/ :
&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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