[gpaw-users] Constraining the lattice constant

[Joao Abreu]

I am doing an interface calculation and I want to see how much the
macroscopic average potential changes with the lattice parameter, but I
would like to relax the atoms to change the bond length at the interface.

Best regards,
Joao

2018-08-14 15:47 GMT+01:00 Ask Hjorth Larsen via gpaw-users <
gpaw-users at listserv.fysik.dtu.dk>:

> 2018-08-14 9:00 GMT-05:00 Gaël Donval via gpaw-users
> <gpaw-users at listserv.fysik.dtu.dk>:
> > 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
>
> Not sure OP is talking about dynamics.
>
> Joao: It is not entirely clear to me what property of the lattice
> would you like to fix.  Fixing 'the lattice constant' to me means
> fixing the lattice completely.
>
> Best regards
> Ask
>
> >
> >
> >>
> >> My kind regards,
> >> Joao
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> >
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