optcell just film cell keeping substrate fixed

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
starguan
Posts: 2
Joined: Tue Feb 17, 2015 1:51 pm

optcell just film cell keeping substrate fixed

Post by starguan » Tue Feb 17, 2015 1:59 pm

I build a supercell of vacuum/film/substrate. I would like to just optimize film cell along the c direction while keeping substrate cell fixed. How could I do that?

Thanks
Top
Locked

Return to “Ground state”