Symmetry changed when constructing the supercell of CONTCAR .

[ssr619]

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.

structure_opt.zip
supercell.zip

[yuuukuma]

I think you get the following message.
WARNING: The input structure differs from the primitive one, possibly due to the symprec value used in pydefect and during the unit cell conversion. Please reconstruct the unit cell using vise. Proceed only if you understand the implications.

You need to change the symprec in pydefect or vise. What do you think?