itype chi eta gamma
where itype is the atom type from 1 to Ntypes, chi denotes the -electronegativity in energy units, eta denotes the self-Coulomb -potential in energy units, and gamma denotes the valence orbital +electronegativity in eV, eta denotes the self-Coulomb +potential in eV, and gamma denotes the valence orbital exponent. Note that these 3 quantities are also in the ReaxFF potential file, except that eta is defined here as twice the eta value -in the ReaxFF file. +in the ReaxFF file. Note that unlike the rest of LAMMPS, the units +of this fix are hard-coded to be A, eV, and electronic charge.
Restart, fix_modify, output, run start/stop, minimize info:
diff --git a/doc/fix_qeq_reax.txt b/doc/fix_qeq_reax.txt index bcea014288..fd18e5a553 100644 --- a/doc/fix_qeq_reax.txt +++ b/doc/fix_qeq_reax.txt @@ -45,11 +45,12 @@ should be formatted as follows: itype chi eta gamma :pre where {itype} is the atom type from 1 to Ntypes, {chi} denotes the -electronegativity in energy units, {eta} denotes the self-Coulomb -potential in energy units, and {gamma} denotes the valence orbital +electronegativity in eV, {eta} denotes the self-Coulomb +potential in eV, and {gamma} denotes the valence orbital exponent. Note that these 3 quantities are also in the ReaxFF potential file, except that eta is defined here as twice the eta value -in the ReaxFF file. +in the ReaxFF file. Note that unlike the rest of LAMMPS, the units +of this fix are hard-coded to be A, eV, and electronic charge. [Restart, fix_modify, output, run start/stop, minimize info:]