As I know for there should be inversion symmetry breaking.For gold layer this symmetry has broken.But how can I implement this symmetry broken in quantum espresso ?
By just taking the slab model and turn on the lspinorb or I have to applied an external field using tefield to break the symmetry ?
Hello Md Aktar Hossain
As I can see, you want to disturb the structure to produce this effect... is it? If it is, disturbance in QE in done by cell relaxation, which you can do in many different ways. If you want to break the symmetry, you don't need to maintain the initial set of symmetry. This can be done by letting QE vary your cell without concerning about symmetry. If you don't know how to do it, please let me know, and I will try to help you with it.
Best regards,
Ricardo Tadeu