Size of supercell

[chejunwei2]

Dear Dr. Tadano,
I want to use ALAMODE to calculate thermal conductivity. The material I studied is La2Zr2O7 (a=b=c=10.79 Å), and its unit cell has 88 atoms. If I use supercell (e.g., 2×2×2) to calculate thermal conductivity, it will need a high calculation cost. So I wonder if I can use unit cell (i.e., 1×1×1) to calculate thermal conductivity. Thanks very much.
Best regards

[ttadano]

Yes, it is possible to compute thermal conductivity using the primitive cell. That would be reasonable if the primitive cell is sufficiently large.