[gpaw-users] Constraining the lattice constant

[Ask Hjorth Larsen]

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
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users