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Posted: **Fri Jul 22, 2016 11:07 pm**

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

Posted: **Mon Jul 25, 2016 10:23 am**

You can use IBRION=5, and using Selective Dynamics compare selected elastic constants or frequencies.

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IBRION 6 for single-layered materials

IBRION 6 for single-layered materials

Re: IBRION 6 for single-layered materials