On Wed, 2012-03-21 at 10:23 +0800, Cao TF wrote: > I want to do the 'vc-relax' calculation of bilayer structure of graphene and > BN. And only the lattice constant a, b are allowed to change in the > relaxation. So I set cell_dofree = 'xy' , but when the calculation finished, > the distance of of the vacuum between different by layers also changed.
I am not sure that the constraints are implemented for all minimization algorithms. Could you please provide an input and the corresponding output? P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
