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Hi,

Suppose I have more than one kind of element in my cell and the maximum ENCUT written in the POTCARs is 400!
How much can I increase the ENCUT? Is it logic to set it like 1000???

Hi,

You can increase the ENCUT but it increases computational costs.

You increase it until the energy is converged. Convergence is a bit tricky since it is up to you.

Suppose you get an energy of -80.50 eV using ENCUT = 400, -81.50 eV using ENCUT = 600, -81.55 eV using ENCUT = 800. If you are happy with the energy difference between ENCUT = 600 and 800, then you can use ENCUT = 600.

Cheers