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--></style></head><body lang=FR link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Dear QE developers </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I already understand how to calculate the irmin thanks to Mr. Guido Fratesi , </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I have another question, how do you calculate the irmax ? </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Also, the spacing between pt along the Z coordinate a(3) axis is 0.41</p><p class=MsoNormal>I observed from Irmin to Irmax add 4*0.41=2 . irmin(3,4)=63, irmax(3,4)=65,</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>!! Boxes centered on the first vacuum layer:<br> !! 1) above the surface Al<br> irmin(1,1)= 0, irmax(1,1)= 2, irmin(2,1)= 0, irmax(2,1)= 2, irmin(3,1)=63, irmax(3,1)=65,<br> !! 2) above the surface As<br> irmin(1,2)= 9, irmax(1,2)=11, irmin(2,2)= 5, irmax(2,2)= 7, irmin(3,2)=63, irmax(3,2)=65,<br> !! 3) above the 2nd layer Al<br> irmin(1,3)= 9, irmax(1,3)=11, irmin(2,3)=14, irmax(2,3)=16, irmin(3,3)=63, irmax(3,3)=65,<br> !! 4) as large as the surface unit cell<br> irmin(1,4)= 1, irmax(1,4)=18, irmin(2,4)= 1, irmax(2,4)=27, irmin(3,4)=63, irmax(3,4)=65,<br>!! Same as above, centered on the second vacuum layer:<br> irmin(1,5)= 0, irmax(1,5)= 2, irmin(2,5)= 0, irmax(2,5)= 2, irmin(3,5)=72, irmax(3,5)=74,<br> irmin(1,6)= 9, irmax(1,6)=11, irmin(2,6)= 5, irmax(2,6)= 7, irmin(3,6)=72, irmax(3,6)=74,<br> irmin(1,7)= 9, irmax(1,7)=11, irmin(2,7)=14, irmax(2,7)=16, irmin(3,7)=72, irmax(3,7)=74,<br> irmin(1,8)= 1, irmax(1,8)=18, irmin(2,8)= 1, irmax(2,8)=27, irmin(3,8)=72, irmax(3,8)=74,<br> /</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best regards,</p><p class=MsoNormal>Envoyé à partir de <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Courrier</a> pour Windows</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>