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Bugfix no 3 nearest neighbors for ghost atoms near boundary

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Mingjian Wen
2019-04-23 14:39:47 -05:00
parent c6d0f7ca87
commit 4c19eab64c
3 changed files with 44 additions and 14 deletions
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10
potentials/C.drip
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@ -6,10 +6,14 @@
# Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018).
# C0 C2 C4 C delta lambda A z0 B eta rho_cut r_cut
C C 1.1598e-02 1.2981e-02 3.2515e-02 7.8151e-03 8.3679e-01 2.7158 2.2216e-02 3.34 7.6799e-03 1.1432 1.562 12.0
# C0 C2 C4 C delta lambda A z0 B eta rho_cut r_cut normal_cut
C C 1.1598e-02 1.2981e-02 3.2515e-02 7.8151e-03 8.3679e-01 2.7158 2.2216e-02 3.34 7.6799e-03 1.1432 1.562 12.0 3.7
# C0, C2, C4, C, A, and B in [eV]
# delta, z0, eta, rho_cut, and r_cut in [Angstrom]
# delta, z0, eta, rho_cut, r_cut, and normal_cut in [Angstrom]
# lambda in [1/Angstrom]
#
# normal_cut is a parameter not present in the Wen paper, but specific to the
# LAMMPS implementation, which is used to find the 3 nearest neighbors of an
# atom to construct the normal.