Dear Andrei, Thank you so much for your thorough answer but the solution do not work. I applied your suggestions to my Monkhorst-Pack block and ran the tbtrans calculation with it. The shape of the transmission curve for my calculation is attached as "1X17X15.ps" and as you can see, it does not go to zero at zero energy. Here is my block with your solution, that is, 15 is divisible by 3 and I have not used any shifts.
%block kgrid_Monkhorst_Pack 1 0 0 0.0 0 17 0 0.0 0 0 15 0.0 %endblock Kgrid_Monkhorst_Pack On the other hand, when I use the original block in the code, I get a transmission curve as "1X20X10.ps" (It is also attached). As can be seen, in this case, the transmission goes to zero at zero energy. This block looks like the following and it employs shifts both in y and z directions: %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 20 0 0.5 0 0 10 0.5 %endblock Kgrid_Monkhorst_Pack So my previous question seems unanswered. I would be grateful if you introduce to me a reference in which the concept of mapping the Brillouin zone is covered in a manner similar to your answer to my previous question. Actually, your answer taught me how to think about my problem but I still have not arrived at the correct answer. Best regards, Mohammad,
1X17X15.ps
Description: PostScript document
1X20X10.ps
Description: PostScript document
