[gpaw-users] calculation with UnitCellFilter

[Marcin Dulak]

Hi,

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?
>
> Any ideas?
>
> The script:
> ax=1.1
> bx=1.1
> by=1.1
> cz=1.1
> # crystall:
> cryst = Atoms([Atom('B', (6.6933, 6.801, 5.9859)),
> ...
>                  Atom('H', (0.5059, 3.849, 8.3368))],
>                  cell=((8.86180*ax, 0, 0),(-1.424503826*bx, 
> 9.28749073*by, 0),(0, 0, 11.4246*cz)),pbc=True)
we need a full input.

Best regards,

Marcin
>
> calc = GPAW(mode=PW(400),
>             kpts=(4, 4, 4),
>             txt='crystal.txt',
>             occupations=FermiDirac(0.005),
>             nbands=192,
>             xc='PBE',
>             convergence={'density': 1.0e-3}
>            )
> cryst.set_calculator(calc)
>
> ucf=UnitCellFilter(cryst)
> relax=BFGS(ucf,trajectory='crystal.traj')
> relax.run(fmax=0.01,steps=100)
>
> Many thanks
> Vladislav Ivanistsev
>
>
> _______________________________________________
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> 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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