QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: pshinyeong on April 28, 2025, 05:41

Title: How to Handle Non-Orth. Axes in NEGF Calculations for Monoclinic structure
Post by: pshinyeong on April 28, 2025, 05:41

In NEGF calculations, the C direction is always considered the transport direction, and transmission can only be calculated when the A and B directions are orthogonal to C in the unit cell. However, for a monoclinic structure, no matter how I cleave it, the A and B directions are never orthogonal to C.
My current approach is to cleave the surface first, add vacuum along the C direction (above and below the surface), perform structure optimization only on the surface layers, and then switch the B and C directions for the transmission calculation.
However, even after doing this, the C (formerly B) direction is still not orthogonal to the other axes.
How can I solve this issue?