[gpaw-users] Constraining the lattice constant

[Joao Abreu]

Hello,

I didn't realize that I have an extra line which was changing only my cell,
the StrainFilter. Sorry for my sloppiness and thank you for your time and
clarifying aid.

Best regards,
Joao

2018-08-15 13:38 GMT+01:00 Gaël Donval <G.Donval at bath.ac.uk>:

> Hi Joao,
>
> > Yes, I would like to fix the lattice completely, just let the atoms
> > relax.
>
> Then there is no problem: this is *exactly* what you get unless you
> specifically choose to use MD in the NPT ensemble. Said the other way
> around, if you don't do MD or if you don't work in the NPT ensemble,
> the unit cell shouldn't change.
>
> Best regards,
> Gaël
>
> > I am afraid if I put an Observer saying that I want the cell always
> > the
> > same, that GPAW will always try to change the cell and then the
> > Observer
> > changing it back and never get to the minimum energy.
> >
> > Best regards,
> > Joao
>
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