Mahmoud Payami wrote: > I must NOT force any coordinates of any atom to remain fix. I just > removed " 0 0 0" after the coordinates of the first atom and now it > works at the expense that there is a whole translation of the system > along the z-direction.
this is an old and known problem. If you impose a constraint that breaks the symmetry, you will run into trouble because the number of k-points may change during the run. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
