Hi
I would like to compare the elastic constants of bulk MoS2 and 1 layer MoS2. For 1-layer MoS2, the z-axis symmetry is broken, so is IBRION 6 based elastic constant calculation method still applicable?
Best Regards
Kamal Choudhary
IBRION 6 for single-layered materials
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Re: IBRION 6 for single-layered materials
You can use IBRION=5, and using Selective Dynamics compare selected elastic constants or frequencies.