[gpaw-users] calculation with UnitCellFilter

[Vladislav Ivanistsev]

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).

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)

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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