Elastic constant of calculation for 2D materials

[mahbub_islam]

Hello: Greetings. I was trying to calculate the elastic constants of MoS2. I tried with IBRION=6, ISIF>3, and T T F for x, y, and z, coordinates, respectively. However, the results I obtain are not even close to the literature data. Could anyone please suggest how can I correctly calculate the elastic constants? What settings do I need to use in the INCAR file? Thanks.

[henrique_miranda]

Hi,

Can you please post the INCAR, POSCAR, and KPOINTS file as well as the name of the POTCARs you used in the calculation?
Could you also post the results you obtained and the value from literature?

Kind regards,
Henrique Miranda

[mahbub_islam]

Thanks Herique. I managed to get the elastic constants correct by increasing the precision of the calculations. I used EDIFF and EDIFFG as 1e-8 and -0.000001.