[gpaw-users] Constraining the lattice constant

[Gaël Donval]

Hi,
> Hello,
> 
> I found ways to constrain atoms and relax the structure but I am
> interested
> in how to constrain a system lattice constant but letting the atoms
> to
> relax and I don't find this information.

If you do not want your lattice parameters to move, do an NVT
simulation instead of an NPT one.

Otherwise, depending on what you mean by "constrain", you can use any
NPT/NVT calculator you like and use an Observer to adjust the cell
parameters to what you see fit. Just keep in mind that Gibbs free
energy won't be preserved then: depending on what you do, this might or
might not be a problem.

Best regards,
Gaël


> 
> My kind regards,
> Joao
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