forked from lijiext/lammps
17 lines
1.9 KiB
Plaintext
17 lines
1.9 KiB
Plaintext
# Interlayer Potential (ILP) for graphite, bulk-hBN and their heterojunctions
|
|
# The parameters below are fitted against the HSE + MBD DFT reference data from 2 A to 10 A.
|
|
# Cite as W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).
|
|
#
|
|
# ------------------------------ Repulsion Potential --------------------++++++++++++++ Vdw Potential ++++++++++++++++************
|
|
# MBD-HSE beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut
|
|
C C 3.1894274136 8.2113165501 1.2600313066 0.0106237125 38.9820878926 10.9736146687 0.7869029010 3.4578620004 25249.6185284695 1.0000 2.0
|
|
B B 3.2146562020 7.1651845022 1.7458546494 11.0735774589 15.4819142891 15.4815063183 0.8550308760 3.4423900567 49498.4383474008 1.0000 2.0
|
|
N N 3.3006476373 6.9225730132 1.4844871606 7.9907993147 46.6114968784 16.9081462104 0.7584806746 3.3265576243 14810.6448568309 1.0000 2.0
|
|
B N 3.1708595336 8.5168240743 2.8657479230 5.4561495348 2.5548134497 13.5321053144 0.8863432069 3.4553049811 24670.8164462408 1.0000 2.0
|
|
C B 3.1007371653 5.1145801996 3.8386588076 18.2345048230 1.1901887968 10.2155326647 0.7686152602 3.5030009241 39262.8518949659 1.0000 2.0
|
|
C N 3.3172548125 10.3496923621 1.3792655319 16.3162761182 19.5690538017 15.7748377566 0.5645056777 3.2659337344 19963.0795570299 1.0000 2.0
|
|
# Symmetric part
|
|
B C 3.1007371653 5.1145801996 3.8386588076 18.2345048230 1.1901887968 10.2155326647 0.7686152602 3.5030009241 39262.8518949659 1.0000 2.0
|
|
N C 3.3172548125 10.3496923621 1.3792655319 16.3162761182 19.5690538017 15.7748377566 0.5645056777 3.2659337344 19963.0795570299 1.0000 2.0
|
|
N B 3.1708595336 8.5168240743 2.8657479230 5.4561495348 2.5548134497 13.5321053144 0.8863432069 3.4553049811 24670.8164462408 1.0000 2.0
|