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Elastic constant of calculation for 2D materials
Posted: Wed Aug 12, 2020 11:56 am
by 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.
Re: Elastic constant of calculation for 2D materials
Posted: Thu Aug 13, 2020 9:08 am
by 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
Re: Elastic constant of calculation for 2D materials
Posted: Tue Sep 22, 2020 2:14 pm
by 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.