[gpaw-users] calculation with UnitCellFilter

[Vladislav Ivanistsev]

Dear Marcin,
my input file and output are attached.
The small t.py example worked.
Thankfully,
Vladislav Ivanistsev


On Wed, Dec 5, 2012 at 11:27 AM, Vladislav Ivanistsev <olunet at gmail.com>wrote:

> 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
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>
>>
>>
>>
>> --
>> ***********************************
>>
>> 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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