lattice optimization of charged 2d materials
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 10
- Joined: Wed Dec 16, 2009 1:04 am
lattice optimization of charged 2d materials
Dear all,
As mentioned in the manual, the total energy of charged slabs is useless, because it is vacuum height dependent. But I was wondering if it makes sense that I fixed the height of vacuum in Z-direction in calculations and optimize the lattice constant in XY-plane of a charged 2d material by manually varying the lattice constant and getting the En vs Lattice constant curve.
best,
Bin
As mentioned in the manual, the total energy of charged slabs is useless, because it is vacuum height dependent. But I was wondering if it makes sense that I fixed the height of vacuum in Z-direction in calculations and optimize the lattice constant in XY-plane of a charged 2d material by manually varying the lattice constant and getting the En vs Lattice constant curve.
best,
Bin
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: lattice optimization of charged 2d materials
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP