[gpaw-users] calculation with UnitCellFilter

[Vladislav Ivanistsev]

Hi,
the small example works. In my crystal the internal structure must be also
optimized. Might it be the reason?


On Wed, Dec 5, 2012 at 9:19 AM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:

>  Hi,
>
> does the small example (t.py) i attached in my first answer work?
>
> Marcin
>
>
> On 12/04/12 23:08, Vladislav Ivanistsev wrote:
>
> Dear Marcin,
> with and without saving to traj, the calculation ends with the same
> notification:
> mpirun noticed that process rank 2 with PID 24466 on node
> mts-Precision-T5600 exited on signal 9 (Killed).
>  No other errors. Calculation converged. I was using 4 and 24 CPU for
> testing.
> Could you please look for the possible source of the error.
> Many thanks,
> Vladislav ivanistsev
>
>
> On Mon, Dec 3, 2012 at 5:53 PM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:
>
>>  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
>> >
>> >
>>
>>
>>  --
>> ***********************************
>>
>> 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
>>
>> ***********************************
>>
>>  _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
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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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