---------- Forwarded message --------- De : imane BEZZAOUI <imane.bezza...@ump.ac.ma> Date: ven. 16 déc. 2022 à 20:59 Subject: LDOS To: <users@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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