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???
ENCUT, How much can be increased?
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kambiz
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Re: ENCUT, How much can be increased?
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
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