[gpaw-users] Calc. hangs after Dipole Moment

[Ahmed Rizwan]

________________________________________
From: Ask Hjorth Larsen [asklarsen at gmail.com]
Sent: Tuesday, June 14, 2016 2:52 PM
To: Ahmed Rizwan
Cc: gpaw-users at listserv.fysik.dtu.dk
Subject: Re: [gpaw-users] Calc. hangs after Dipole Moment

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

Thanks for the suggestion. 

Yes, it does run few calculations before hanging. Yes, it does hang at the same point, but the number if ionic steps could be different. 

Let me test this with less aggressive parameters and then i will come back to you. 

Best regards,
Rizwan
>
>
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