Kun Yin wrote: > I want to optimize the both the cell parameters and atomic > positions while keeping the symmetry and volume constant. > I don't know if QE has the options in input to do this easily.
short answer: no. It should be relatively easy to implement but it has never been done, to the best of my knowledge. You can use 'vc-relax' at costant pressure, though, and vary the pressure, if I remember correctly P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
