[gpaw-users] calculation with UnitCellFilter

[Marcin Dulak]

Your example runs OK (i run 10 steps) on 12 and 24 cores on our system.

I want to add that it may be worth trying to fix the number of 
planewaves during optimization of the cell
(see 
https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2012-November/001821.html).
I just run you example with PW(400), and PW(400, cell=emimbf4.cell) and 
while
both are far from convergence at 40 optimizer steps, the latter one 
seems to be closer to converging
(at least the total energy seems decreasing with iterations).
Could other users of UnitCellFilter/StrainFilter experiment with this 
cell=atoms.cell setting?

Marcin

On 12/07/12 14:36, Vladislav Ivanistsev wrote:
> Interesting, I can run my crystal script on 16 cores without a problem.
>
>
>     this should not be the case. Can you run one of your failing jobs
>     on 8 cores?
>
>
> If I find a light example i would start a new topic.
>
> Vladislav


-- 
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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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