lattice optimization of charged 2d materials
Posted: Sun Aug 25, 2019 5:45 am
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