Dear all, Recently, I just want to putting 'vc-relax' to optimize the graphene structure, but it repots an error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from checkallsym : error # 2 not orthogonal operation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
And I set 'cell_dofree = xy' in the vc-relax run. I know, it is no need to apply vc-relax to graphene, and only relax can aquire my result. But if I want to relax bi-layer and mutilayer graphene and my ultimate goal is to get their phonon dispersion curves(so the symmetry should not be broken), how could I do? Is there any convienient method to relax them? Thanks a lot. Yours, Peng Tao -- ------------------------------------------------------------------- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 -------------------------------------------------------------------