[gpaw-users] Constraining the lattice constant

[Joao Abreu]

Thank you for your help, I am appreciated.

2018-08-15 10:22 GMT+01:00 Joao Abreu <joaocarloscabreu at gmail.com>:

> 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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