[gpaw-users] Calc. hangs after Dipole Moment

[Ahmed Rizwan]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20160614/fd76a31d/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ni333_OH.tar.gz
Type: application/gzip
Size: 16923 bytes
Desc: Ni333_OH.tar.gz
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20160614/fd76a31d/attachment-0001.bin>