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

[John Kitchin]

I guess this is a problem in the Fortran code.

1.  does the serial executable have a problem with the symmetry=True flag?

2. is the geometry all messed up after the big energy jump?

3. did BFGS break the symmetry?

do you have any problems running other parallel jobs with dacapo?

John

-----------------------------------
John Kitchin
Assistant Professor
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
http://kitchingroup.cheme.cmu.edu




On Fri, Oct 15, 2010 at 4:13 AM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:

> 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
>
> --
> ***********************************
>
> 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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