forked from lijiext/lammps
42 lines
1.6 KiB
Plaintext
42 lines
1.6 KiB
Plaintext
# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B 41, 12197 (1990).
|
|
#
|
|
# Vashishta potential file for SiO2, P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo,
|
|
# Phys. Rev. B 41, 12197 (1990).
|
|
#
|
|
# These parameters, some inferred indirectly, give a good
|
|
# match to the energy-volume curve for alpha-quartz in Fig. 2 of the paper.
|
|
#
|
|
# These entries are in LAMMPS "metal" units:
|
|
# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
|
|
# lambda1, lambda4, rc, r0, gamma = Angstroms;
|
|
# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
|
|
# other quantities are unitless
|
|
#
|
|
# element1 element2 element3
|
|
# H eta Zi Zj lambda1 D lambda4
|
|
# W rc B gamma r0 C cos(theta)
|
|
|
|
Si Si Si 0.82023 11 1.6 1.6 999 0.0 4.43
|
|
0.0 10.0 0.0 0.0 0.0 0.0 0.0
|
|
|
|
O O O 743.848 7 -0.8 -0.8 999 22.1179 4.43
|
|
0.0 10.0 0.0 0.0 0.0 0.0 0.0
|
|
|
|
O Si Si 163.859 9 -0.8 1.6 999 44.2357 4.43
|
|
0.0 10.0 20.146 1.0 2.60 0.0 -0.77714596
|
|
|
|
Si O O 163.859 9 1.6 -0.8 999 44.2357 4.43
|
|
0.0 10.0 5.0365 1.0 2.60 0.0 -0.333333333333
|
|
|
|
Si O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
|
|
Si Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
|
|
O Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
|
|
O O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0
|