I am running a simulation where I want to calculate the electric field experienced by each atom. So I am using the compute efield/atom command from the dielectric package. This results in an error “Compute efield/atom not supported by pair style (src/DIELECTRIC/compute_efield_atom.cpp:104)” for coul/debye pair style. How can I get rid of this error while using the same pair style and be able to compute the efield? Or is there any work around that I can use to get electric field values?
If your definition of electric field is just electric force divided by charge, then both these quantities should be available as per-atom quantities and you should be able to calculate the field as a per-atom variable.
Otherwise (perhaps because
coul/debye is a shielded electrostatic interaction, if I remember correctly) you may have to write a custom compute for your needs, or obtain the electric field in post-processing from a trajectory.
You cannot. The electric field is not really computed by the compute command, but rather computed and accumulated by the pair and kspace styles of the DIELECTRIC package during the force computation. The compute merely makes that per-atom data available.
I am not aware of any. For what do you need this information for?
What I am looking for is a Spatiotemporal electric field profile in my simulation box (which depends on the movement of electrons). Do you have thoughts on how I can get that?
You are not answering my question.
I need electric field values in my simulation box or electric field values at atom positions.
You keep stating what you want without explaining how you want to use it and what for.
If you cannot answer a simple question (or do not want to?) and thus do not provide the necessary context, I cannot help you.