forked from lijiext/lammps
17 lines
600 B
Plaintext
17 lines
600 B
Plaintext
# 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]
|
|
#
|
|
# Definition of SNAP+ZBL potential.
|
|
variable zblcutinner equal 4
|
|
variable zblcutouter equal 4.8
|
|
variable zblz equal 74
|
|
|
|
# Specify hybrid with SNAP and ZBL
|
|
|
|
pair_style hybrid/overlay &
|
|
zbl ${zblcutinner} ${zblcutouter} &
|
|
snap
|
|
pair_coeff 1 1 zbl ${zblz} ${zblz}
|
|
pair_coeff * * snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W
|
|
|
|
#Nomenclature on the snap files are Element_DakotaID_Year_Month
|