Using Selective Dynamics in Cartesian coordinates?
Posted: Fri May 04, 2012 6:24 pm
Hi,
I am doing some relaxations and need to fix some of the coordinates in the unit cell. I would like to fix the Cartesian coordinates instead of the coordinates along the lattice vectors, but this does not happen even if I specify "Cartesian" in the POSCAR, instead of "Direct".
Is there a way of fixing the Cartesian coordinates of some atoms during the relaxation?
I am doing some relaxations and need to fix some of the coordinates in the unit cell. I would like to fix the Cartesian coordinates instead of the coordinates along the lattice vectors, but this does not happen even if I specify "Cartesian" in the POSCAR, instead of "Direct".
Is there a way of fixing the Cartesian coordinates of some atoms during the relaxation?