[QE-users] Ecutwfc and ecutrho

[Carina Backtorp]

Hi,


I have a question regarding how to choose ecutwfc and ecutrho.

When I check the pseudopotentials, there is a recommendation of which ecutwfc and ecutrho to choose.

However, they may differ a lot between different kinds of atoms. For example for

Li.pbe-s-kjpaw_psl. 1.0.0.UPF and O.pbe-n-kjpaw_psl.1.0.0.UPF:


Li :   ecutwfc= 103 Ry,    ecutrho = 410 Ry

O :   47 Ry, ecutrho = 327 Ry.


So, when I have a system where I have both Li and O atoms, how shall I think. I know that one should try it out,

but still: how is the rule of thumb?

Shall I go for the highest ecutwfc? And if so which ecutrho shall I use, as I understand it for the Oxygen the ecutrho needs to be 327/47 times higher than the ecutwfc. If I choose ecutwfc=103,  shall I then use 103*327/47?


Kind regards,

Carina

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