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lammps/examples/snap/W_2940_2017_2.snap

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new neigh_modify exclude option, other SNAP changes
2017-03-08 00:31:12 +08:00
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
new SNAP potential for W
2017-02-22 06:49:21 +08:00
#
# Definition of SNAP+ZBL potential.
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 74
SNAP changes by Aidan
2017-05-31 00:21:07 +08:00
# Specify hybrid with SNAP and ZBL
new SNAP potential for W
2017-02-22 06:49:21 +08:00
pair_style hybrid/overlay &
zbl ${zblcutinner} ${zblcutouter} &
snap
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W
#Nomenclature on the snap files are Element_DakotaID_Year_Month