First, we select the lattice vectors as listed in
Table I, which are commensurate with the high-symmetry
1T -VSe2. Then, we set the displacement of V atoms in the
range of 3%–7% considering the related symmetry. Finally,
we relax the lattice and atomic positions completely to obtain
the final superstructures
CDW结构需要考虑对称性,不能扩胞后随便乱调原子位移。