The largest. SB -- Stefano Baroni, Trieste -- swift message written and sent on the go
> On 11 Sep 2018, at 08:31, Carina Backtorp <[email protected]> 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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