lattice optimization of charged 2d materials

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corbin
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lattice optimization of charged 2d materials

#1 Post by corbin » 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

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