[gpaw-users] Constraining the lattice constant

[Joao Abreu]

Yes, I would like to fix the lattice completely, just let the atoms relax.
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

2018-08-15 10:23 GMT+01:00 Joao Abreu <joaocarloscabreu at gmail.com>:

> 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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>>
>>
>
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