[QE-users] [SPAM] LDOS using projwfc.x

[I . bezzaoui]

Dear QE developers   I already understand how to calculate the irmin thanks to Mr. Guido Fratesi  ,   I have another question, how do you calculate the irmax ?   Also, the spacing between pt along the Z coordinate a(3) axis is 0.41 I observed from Irmin to Irmax add  4*0.41=2 .  irmin(3,4)=63, irmax(3,4)=65,   !! 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,  /   Best regards, Envoyé à partir de Courrier pour Windows

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