git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12418 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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

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

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

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
+