[QE-users] Do not reuse previous rho during relaxations

[Michal Krompiec]

Dear Antoine,
You could do it by using an external geometry optimizer. I suppose you
could use ASE, and set up the QE calculator in ASE in such a way that the
charge density isn't reused.
Best regards,
Michal Krompiec
Merck KGaA

On Mon, 3 Aug 2020 at 11:49, Antoine Jay <ajay at laas.fr> wrote:

> Dear all,
> Is it possible to perform a relaxation calculation without using the
> charge density of the previous geometry?
> startingpot and startingwfc have no influence on the second optimized
> geometry...
>
> Best regards,
>
> Antoine Jay
> LAAS-CNRS
> Toulouse, France _______________________________________________
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