Unable to reproduce the elastic modulus of Mg35Ca alloy

Materials Project
1

Hello all, i am trying to calculate the elastic modulus of Mg35Ca alloy (666 KPOINTS) by the strain-energy method (VASPKIT), the INCAR file is shown in the following,

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while the calculated modulus is larger than that of pure Mg,
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The result is different from the reference, can anyone suggest what might cause this issue or how to ensure the accurate modulus of Mg35Ca?

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Thanks in advance!

2

Hi, this doesn’t seem to be about Materials Project related data or workflows

While we have a workflow to compute elastic constants - the ElasticMaker in our workflow library atomate2 - you need to be cognizant of the limitations of (1) the DFT method used to calculate elastic constants; (2) the sensitivity of elastic tensor fitting to the input data; (3) matching input (INCAR, KPOINTS, POTCAR) settings with a paper that shows theoretical results