lammps/potentials/Ta06A.mliap.descriptor

22 lines
343 B
Plaintext

# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
# LAMMPS SNAP parameters for Ta_Cand06A
# required
rcutfac 4.67637
twojmax 6
# elements
nelems 1
elems Ta
radelems 0.5
welems 1
# optional
rfac0 0.99363
rmin0 0
bzeroflag 0