[gpaw-users] calculation with UnitCellFilter

[Marcin Dulak]

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?

Marcin

On 12/03/12 10:25, Vladislav Ivanistsev wrote:
> Hello,
>
>     On 11/29/12 18:19, Vladislav Ivanistsev wrote:
>>     I'm trying to run cell optimization using UnitCellFilter and GPAW
>>     0.9.1.9759.
>>     Silicon examples from
>>     https://wiki.fysik.dtu.dk/gpaw/exercises/stress/stress.html run
>>     without errors.
>>     However, with own system the GPAW stops after the first step with
>>     notification:
>>     mpirun noticed that process rank 2 with PID 24466 on node
>>     mts-Precision-T5600 exited on signal 9 (Killed).
>     is it the only printed error?
>
>
> yes.
>
> The full input is attached.
> Many thanks,
> Vladislav Ivanistsev


-- 
***********************************
  
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

***********************************

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20121203/89761bf7/attachment.html 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: t.py
Type: text/x-python
Size: 562 bytes
Desc: not available
Url : http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20121203/89761bf7/attachment.py