Hello
I am working on NiO and CoO models by 2NNMEAM+Qeq potential. During equilibration at room temperature, everything is fine for NiO. However, I faced below warning and dramatic increase in temperature (from 300 to 600-700K) for CoO!
WARNING: Fix qeq some charges not bound within the domain
I evaluated different factors on fix qeq/slater as well as the timestep and structure, but I am still unable to fix it. Would you please advise me to address the issue? Do potential parameters negatively affect the system?
Best,
Niki