optimizing lattice vectors
Posted: Mon Jul 18, 2011 12:00 pm
Hi,
I model a surface (not a bulk) and I want to optimize the lattice vectors in the xy plan, but keep the lattice vector in the z direction unchanged. Does anyone knows how to do it ?.
Additionally, I want to let the ions, to be optimized in the z direction.
Thanks
I model a surface (not a bulk) and I want to optimize the lattice vectors in the xy plan, but keep the lattice vector in the z direction unchanged. Does anyone knows how to do it ?.
Additionally, I want to let the ions, to be optimized in the z direction.
Thanks