Exceptions.NLNotImplementedError

[Dipankar Saha]

Hi,

What does the following error message mean?

File "./build/lib/python2.7/site-packages/tremolox/TremoloXPotentialSet.py", line 11785, in setTags
  File "./build/lib/python2.7/site-packages/tremolox/TremoloXPotentialSet.py", line 5953, in _getTaggedVersions
NL.ComputerScienceUtilities.Exceptions.NLNotImplementedError: Using EAM with tags is not implemented yet

Best_
Dipankar

[Anders Blom]

It means what the error message says

[Dipankar Saha]

If I have to combine diff. potentials... and of-course one of those is for "Au" .... which one should I opt for?

Previously I was trying with_
eam_layer1 = EAM_Au_Sheng_2011(tags='layer1')

[Dipankar Saha]

Say if I change it to_

eam_layer1 = Tersoff_Au_2012(tags='layer1')

then, I find a run time error!!

File "./zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 1072, in update
  File "./build/lib/python2.7/site-packages/tremolox/TremoloBaseCalculator.py", line 216, in _update
  File "./build/lib/python2.7/site-packages/tremolox/TremoloBaseCalculator.py", line 712, in _configure_tremolo_model
  File "./build/lib/python2.7/site-packages/tremolox/TremoloXPotentialSet.py", line 11484, in _register
RuntimeError: Particle Au is not defined in the potential!

[Julian Schneider]

If you use the tags-parameter in the potential, the potential acts only on the tagged atoms, not on the gold atoms, which do not belong to this tagged group. Without having seen your script, I suppose in your case not all atoms belong to the tagged group 'layer1' and that means that there is no potential defined for the rest of the system. This is what the error message means. To fix it define another Tersoff potential for the remaining part of the system (assuming this part has the tag 'layer2'):

Code

eam_layer1 = Tersoff_Au_2012(tags='layer1')
eam_layer2= Tersoff_Au_2012(tags='layer2')
calculator = TremoloXCalculator(parameters=[eam_layer1, eam_layer2])

If this does not solve your error, please post the script that you want to run. Support for EAM-potentials and tags is something that we plan to add hopefully soon.

[Dipankar Saha]

Julian Schneider,

I have sent you the script....