is your system a free-standing thin film or aims at representing a surface ?
in the former case you need to relax (only in the xy plane), in the
latter the in-plane lattice parameters should be fixed to the
(theoretical)bulk values of your system.
stefano
On 11/12/2015 09:33, Jaret Qi wrote:
Hello QE users,
I need to add vacuum along the z-direction to study E-field effect
using saw-like potential. In this case do I need to do vc-relax or
relax will be enough?
Thank you in advance,
Jaret
ASU
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