AgBiSe2

THE PROBLEM

when I use the code

pydefect s -p ../unitcell/structure_opt/CONTCAR --matrix 2 1 1

warning appears, like the following

Then I use the code to find the conventional cell of CONTCAR

vise si -p ../unitcell/structure_opt/CONTCAR -c

But when I use above command to construct supcell by the conventional cell

pydefect s -p CONTCAR_conventional --matrix 2 1 1

The warning also appears.

And the symmetry of the conventional cell(R-3m) is changed compared with the CONTCAR(P-3m1)

And I want to know how to make the symmetry unchanged when construct the supercell.

• If you want to know more details about the problem , please tell me.