[ase-users] problem with jacapo: symmetry=True

[Marcin Dulak]

Hi,

there appears a strange energy jump during optimization (input attached):
BFGS:   0  14:44:41   -43554.720192       0.1815
BFGS:   1  18:38:48   -41948.804063     578.2067
Moreover, dacapo finds "k-points in the irriducible Brillouin zone 
(nkprun) :    6",
but the job fails (freezes at 1 SCF iteration) when run on 6 cores.
The attached input with symmetry=False does not show these problems.
I run it with ase 1845.

Marcin

-- 
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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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