My Community

for the relaxation of a 2D material,
Does VASP have a special input for that .or.
in one direction I should put a large value for the lattice vector in order to prevent the lattice to collapse.
.AND.
CAN it be done by direct coordinates or just Cartesian!

There is no special input for 2D. First relax 3D structure, then cut out a layer. To create a vacuum layer cartesian coordinates are more appropriate.

Dear admin,

Can I to do this??? because my adatom is precipited inside my surface (100) and my surface collapse, but in my surface 111 the adsorption process is normal...