Dear Users, Is there a way to relaxe both atomic positions and cell vectors ( variable cell optimization) of a given system without changing the shape of the supercell (preserving the symmetry) by a judicious choice of PAO basis sets?
Karim
Dear Users, Is there a way to relaxe both atomic positions and cell vectors ( variable cell optimization) of a given system without changing the shape of the supercell (preserving the symmetry) by a judicious choice of PAO basis sets?
Karim