QeRaman #5
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nguyen-group
Santoshkumarkaushik
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QeRaman
#5
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Which tag can be used in assume_isolated in scf calculation for bilayer hetero structure of 2d tmds? |
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Answered by
nguyen-group
Dec 25, 2023
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Hi, |
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Hi,
For the bilayer hetero TMD, you can do the same way for the MoS2 monolayer (with k-points: x x 1).
If you mean assume_isolated = '2D' in scf.in, this tag is used to correct the soft phonon in the 2D system. It can also be used for the bilayer case.