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added examples/threebody, fix reaxc/speceies/kk

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Steve Plimpton
2016-11-04 10:56:04 -06:00
parent d9891abdf4
commit f48b71f46b
28 changed files with 1180 additions and 337 deletions
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8
potentials/CdTe.sw
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@ -18,9 +18,11 @@
# sqrt(lambda_ij*epsilon_ij*lambda_ik*epsilon_ik)/lambda_ik, and the
# results are directly entered in this table. Obviously, this
# conversion does not change the two-body parameters epsilon_ijj.
# All other ik pair parameters are entered on the i*k line, where *
# can be any species. This is consistent with the requirement of
# the ik parameter being on the ikk line.
# The twobody ik pair parameters are entered on the i*k lines, where *
# can be any species. This is consistent with the LAMMPS requirement
# that twobody ik parameters be defined on the ikk line. Entries on all
# the other i*k lines are ignored by LAMMPS
# These entries are in LAMMPS "metal" units: epsilon = eV;
# sigma = Angstroms; other quantities are unitless

14
potentials/CdTeZnSeHgS0.sw
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@ -1,9 +1,17 @@
### DATE: 2013-08-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Ward, Martin, van Swol, Cruz-Campa, and D. Zubia, Phys. Rev. B, 88, 085309 (2013).
#
# Note that the way the parameters can be entered is not unique. As one way, we assume that eps_ijk is equal to eps_ik and lambda_ijk is equal to
# sqrt(lambda_ij*eps_ij*lambda_ik*eps_ik)/eps_ik, and all other parameters in the ijk line are for ik.
# Note that the way the parameters can be entered is not unique.
# As one way, we assume that eps_ijk is equal to eps_ik and
# lambda_ijk is equal to sqrt(lambda_ij*eps_ij*lambda_ik*eps_ik)/eps_ik,
# and all other parameters in the ijk line are for ik.
#
# The twobody ik pair parameters are entered on the i*k lines, where *
# can be any species. This is consistent with the LAMMPS requirement
# that twobody ik parameters be defined on the ikk line. Entries on all
# the other i*k lines are ignored by LAMMPS
#
# These entries are in LAMMPS "metal" units: epsilon = eV; sigma = Angstroms; other quantities are unitless;
# These entries are in LAMMPS "metal" units: epsilon = eV;
# sigma = Angstroms; other quantities are unitless
#
# cutoff distance = 4.632
# eps sigma a lambda gamma cos(theta) A B p q tol