[gpaw-users] Calc. hangs after Dipole Moment

[Ask Hjorth Larsen]

Hello

2016-06-14 11:46 GMT+02:00 Ahmed Rizwan via gpaw-users
<gpaw-users at listserv.fysik.dtu.dk>:
> Hi,
>
> I have Ni(111)_3*3*3 slab. Calculations take only 20 mints (3 nodes) for
> bare slab. But as soon as I have OH* on the surface, calculations hang
> forever at the point of calculating forces ( Dipole Moment: [-1.25280403
> -0.62580586 -0.19320845] ) just after few iterations. From here, it does not
> output anything in the txt file. Please see the txt file. It does not print
> any error message anywhere.
>
> I have tried different mixers, spinpol=True/False, and even gave initial
> magnetic momentum to Ni atoms (magmom=0.6)... Nothing helped.
>
> Any idea? Thanks
>
> Regards,
> Rizwan

This looks like it could be tricky.  I notice that it ran several
calculations before hanging.

I tried running it with more coarse parameters but did not see any problem.

To get closer to the issue, see if you can reproduce the problem with
a smaller calculation: Less k-points, smaller grid, less cores.  That
makes it easier to debug because it can be done on a single computer.

It is not a convergence issue and therefore not related to mixers and spins.

When you ran it multiple times, did(/does) it always hang at the same point?

Best regards
Ask

>
>
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