[QE-users] Ecutwfc and ecutrho

[Stefano Baroni]

The largest. SB

--
Stefano Baroni, Trieste -- swift message written and sent on the go

> On 11 Sep 2018, at 08:31, Carina Backtorp <carinabacktorp at hotmail.com> wrote:
> 
> 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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