From 5a0cd49c328b9fcb2704b908c476650f78e614e6 Mon Sep 17 00:00:00 2001 From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa> Date: Fri, 26 Jul 2013 16:04:51 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10419 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- potentials/CdTe.sw | 68 +++++++++++++++++++++++----------------------- 1 file changed, 34 insertions(+), 34 deletions(-) diff --git a/potentials/CdTe.sw b/potentials/CdTe.sw index d99093b336..ddac665474 100644 --- a/potentials/CdTe.sw +++ b/potentials/CdTe.sw @@ -1,34 +1,34 @@ -# CdTe Stillinger-Weber potential: Z. Q. Wang, D. Stroud, -# and A. J. Markworth, Phys. Rev. B, 40, 3129(1989). - -# The Stillinger-Weber parameters given in the literature are pair -# specific. While most of the parameters are indeed pairwise parameters -# according to their definition, the parameters epsilon and lambda -# should be viewed as three-body dependent. Here we assume that the -# the three-body epsilon and lambda is a geometric mean of the pairwise -# epsilon and lambda. - -# In lammps, the parameters for the ij pair are entered in -# the ijj three-body line. There is no unique way to convert pair -# parameters to three body parameters so the example here represents -# only one way. The three-body parameters epsilon_ijk can be calculated -# from the literature pair parameters using epsilon_ijk = -# 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. - -# These entries are in LAMMPS "metal" units: epsilon = eV; -# sigma = Angstroms; other quantities are unitless - -# epsilon sigma a lambda gamma cos(theta) A B p q tol -Cd Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333 5.1726 0.8807 4.0 0.0 0.0 -Te Te Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333 8.1415 0.6671 4.0 0.0 0.0 -Cd Cd Te 1.03 0.0 0.0 25.0 0.0 -0.333333333333 0.0 0.0 0.0 0.0 0.0 -Cd Te Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333 7.0496 0.6022 4.0 0.0 0.0 -Te Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333 7.0496 0.6022 4.0 0.0 0.0 -Te Cd Te 1.03 0.0 0.0 25.0 0.0 -0.333333333333 0.0 0.0 0.0 0.0 0.0 -Te Te Cd 1.03 0.0 0.0 25.0 0.0 -0.333333333333 0.0 0.0 0.0 0.0 0.0 -Cd Te Cd 1.03 0.0 0.0 25.0 0.0 -0.333333333333 0.0 0.0 0.0 0.0 0.0 +# CdTe Stillinger-Weber potential: Z. Q. Wang, D. Stroud, +# and A. J. Markworth, Phys. Rev. B, 40, 3129(1989). + +# The Stillinger-Weber parameters given in the literature are pair +# specific. While most of the parameters are indeed pairwise parameters +# according to their definition, the parameters epsilon and lambda +# should be viewed as three-body dependent. Here we assume that the +# the three-body epsilon and lambda is a geometric mean of the pairwise +# epsilon and lambda. + +# In lammps, the parameters for the ij pair are entered in +# the ijj three-body line. There is no unique way to convert pair +# parameters to three body parameters so the example here represents +# only one way. The three-body parameters epsilon_ijk can be calculated +# from the literature pair parameters using epsilon_ijk = +# 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. + +# These entries are in LAMMPS "metal" units: epsilon = eV; +# sigma = Angstroms; other quantities are unitless + +# epsilon sigma a lambda gamma cos(theta) A B p q tol +Cd Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333 5.1726 0.8807 4.0 0.0 0.0 +Te Te Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333 8.1415 0.6671 4.0 0.0 0.0 +Cd Cd Te 1.03 0.0 0.0 25.0 0.0 -0.333333333333 0.0 0.0 0.0 0.0 0.0 +Cd Te Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333 7.0496 0.6022 4.0 0.0 0.0 +Te Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333 7.0496 0.6022 4.0 0.0 0.0 +Te Cd Te 1.03 0.0 0.0 25.0 0.0 -0.333333333333 0.0 0.0 0.0 0.0 0.0 +Te Te Cd 1.03 0.0 0.0 25.0 0.0 -0.333333333333 0.0 0.0 0.0 0.0 0.0 +Cd Te Cd 1.03 0.0 0.0 25.0 0.0 -0.333333333333 0.0 0.0 0.0 0.0 0.0 -- GitLab