diff --git a/potentials/README b/potentials/README index 4abc795142..66cd30524e 100644 --- a/potentials/README +++ b/potentials/README @@ -35,6 +35,9 @@ meam.spline modified EAM (MEAM) spline potential meam.sw.spline modified EAM (MEAM) Stillinger-Weber spline potential nb3b.harmonic nonbonded 3-body harmonic potential reax ReaxFF potential (see README.reax for more info) +snap SNAP potential +snapcoeff SNAP potential +snapparam SNAP potential sw Stillinger-Weber potential tersoff Tersoff potential tersoff.mod modified Tersoff potential diff --git a/potentials/Ta06A.snapcoeff b/potentials/Ta06A.snapcoeff new file mode 100644 index 0000000000..f16414b2c9 --- /dev/null +++ b/potentials/Ta06A.snapcoeff @@ -0,0 +1,36 @@ + +# LAMMPS SNAP coefficients for Ta_Cand06A + +1 31 +Ta 0.5 1 +-2.92477 +-0.01137 +-0.00775 +-0.04907 +-0.15047 +0.09157 +0.05590 +0.05785 +-0.11615 +-0.17122 +-0.10583 +0.03941 +-0.11284 +0.03939 +-0.07331 +-0.06582 +-0.09341 +-0.10587 +-0.15497 +0.04820 +0.00205 +0.00060 +-0.04898 +-0.05084 +-0.03371 +-0.01441 +-0.01501 +-0.00599 +-0.06373 +0.03965 +0.01072 diff --git a/potentials/Ta06A.snapparam b/potentials/Ta06A.snapparam new file mode 100644 index 0000000000..8516e083ef --- /dev/null +++ b/potentials/Ta06A.snapparam @@ -0,0 +1,12 @@ +# LAMMPS SNAP parameters for Ta_Cand06A + +# required +rcutfac 4.67637 +twojmax 6 + +# optional + +gamma 1 +rfac0 0.99363 +rmin0 0 +diagonalstyle 3 diff --git a/potentials/Ta06A_pot.snap b/potentials/Ta06A_pot.snap new file mode 100644 index 0000000000..73d9a63f03 --- /dev/null +++ b/potentials/Ta06A_pot.snap @@ -0,0 +1,16 @@ +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay & +zbl ${zblcutinner} ${zblcutouter} & +snap +pair_coeff * * zbl 0.0 # Needed to activate hybrid cross-types +pair_coeff 1 1 zbl ${zblz} +pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta +