[Wien] questions about "supercell"

[Bing Zhou]

Dear all:

Could you please help me out with the questions about "supercell"?


1. after I modify the supercell by replacing one or more atoms, should I
relax the new modified structure using "min_lapw"?

2. can I terminate the layers or slabs with any specific atoms I want
such as H?

3. usually what the thickness for lays (slabs) and the vacumm region in x,
y, z directions are suitable?


Thank you in advance!


Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395