test criteria for vacuum region for surface calculation
Posted: Tue Feb 22, 2011 9:58 am
Hello!
I want to make surface relaxation calculation for Ge with suitable vacuum slab. Is there any criteria to set this vacuum slab w.r.t bulk layers. Or is there any check to test whether vacuum slabe is reasonable. Does the length of vacuum slab have any effect on dipole correction energy if IDIPOL is set to 3?
I want to make surface relaxation calculation for Ge with suitable vacuum slab. Is there any criteria to set this vacuum slab w.r.t bulk layers. Or is there any check to test whether vacuum slabe is reasonable. Does the length of vacuum slab have any effect on dipole correction energy if IDIPOL is set to 3?