Commit defd9d82 authored by sjplimp's avatar sjplimp
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6977 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent d72cecf1
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potentials/Si.edip

0 → 100644
+24 −0
Original line number Diff line number Diff line
# EDIP parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units

# format of a single entry (one or more lines)
#
#   element 1, element 2, element 3, 
#     A   B   cutoffA   cutoffC   alpha   beta   eta 
#     gamma   lambda    mu   rho   sigma   Q0 
#     u1   u2   u3   u4
#
# units for each parameters:
#     A , lambda are in eV  
#     B, cutoffA, cutoffC, gamma, sigma are in Angstrom
#     alpha, beta, eta, mu, rho, Q0, u1-u4 are pure numbers 

# Here are the original parameters in metal units, for Silicon from:
# J. F. Justo, M. Z. Bazant, E. Kaxiras, V. V. Bulatov, S. Yip
#       Phys. Rev. B 58, 2539 (1998)
#

Si Si Si 7.9821730 1.5075463 3.1213820 2.5609104 3.1083847 0.0070975 0.2523244
         1.1247945 1.4533108 0.6966326 1.2085196 0.5774108 312.1341346
         -0.165799 32.557 0.286198 0.66