I'm trying to make a 111 FCC surface for some surface relaxation studies of a slab and am having a hard time creating the proper super cell. I can easily make (shown below) the 100 surface, but the 111 surface is eluding me. Any tips/help would be greatly appreciated, I'm (obviously) new at this!
Thanks.
Unit Cell
Code: Select all
acell 3*2.84 Angstr
angdeg 90 90 90
rprim
Code: Select all
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 5.0xred
Code: Select all
natom 8
typat 8*1
xred
0.0 0.0 0.0
0.5 0.5 0.0
0.0 0.5 0.1
0.5 0.0 0.1
0.0 0.0 0.2
0.5 0.5 0.2
0.0 0.5 0.3
0.5 0.0 0.3