We are recently trying to self-taught how to use eFF on LAMMPS through the LAMMPS document and example scripts, and we have some questions, and were wondering if any experienced eFF users or members of Prof Jaramillo-Botero’s group could help us with these:
We found in the examples that, in the input files, all the atom information (for ions and electrons) are stored in a separate file, and then loaded by read_data command, rather than using the create_atoms command. Can we alternatively create lattices and create atoms on lattices, and finally use set command to set for electron spins and eradius?
As we found in the LAMMPS documents, the atom section for electron atom styles require the following items:
atom-ID atom-type q spin eradius x y z
Comparing with the example input scripts, we found that q for electrons are zero. Why is it not -1? Does the eFF code recognise electron by this (e.g. if q == 0 then treat it as an electron)?
We found in the example input scripts (e.g. in hydrogen simulations) that eradius is not zero for electrons. If we wish to perform the all-electron calculation (i.e. without using ECP), can we put an arbitrary value, or zeros there?
Many thanks in advance.