[gpaw-users] calculation with UnitCellFilter

[Marcin Dulak]

On 12/03/12 15:43, Ask Hjorth Larsen wrote:
> Hi
>
> 2012/12/3 Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>:
>> Hi,
>>
>> the problem is one cannot use trajectory directly with UnitCellFilter (and
>> similar),
>> as with "standard" positions optimizer. See a workaround example attached
>> (https://wiki.fysik.dtu.dk/ase/tutorials/lattice_constant.html#using-the-stress-tensor).
>>
>> Anybody knows how to implement an error message in such cases?
i mean the cases which do not support trajectory keyword when creating 
an optimizer instance.

Marcin


>>
>> Marcin
> Which cases?
>
> Regards
> Ask
>
>


-- 
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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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