forked from lijiext/lammps
26 lines
2.5 KiB
Plaintext
26 lines
2.5 KiB
Plaintext
# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com
|
||
# CITATION: W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021).
|
||
# CITATION: W. Jiang, et al., J. Phys. Chem. A, 127, 46, 9820–9830 (2023).
|
||
# Interlayer Potential (ILP) for bilayer and bulk Group-VI Transition Metal Dichalcogenides.
|
||
# The parameters below are fitted against the HSE + MBD-NL DFT reference data.
|
||
#
|
||
# -------------------- Repulsion Potential -------------------++++++++++++++++ Vdw Potential ++++++++++++++++*********
|
||
# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut
|
||
Mo Mo 5.579450 9.377662 2.027222 144.151775 97.978570 89.437597 2.059031 5.122055 491850.316195 1.0 4.0
|
||
W W 5.530854 6.624992 1.983208 0.271792 140.174059 107.392585 1.356333 4.437591 691850.243962 1.0 4.0
|
||
S S 3.161402 8.093263 1.953140 4.586764 118.065466 58.809416 0.215367 4.299600 148811.243409 1.0 4.0
|
||
Se Se 3.938627 10.515924 2.415783 3.012583 22.400612 116.864517 0.151121 5.884241 112506.195626 1.0 4.0
|
||
Mo W 5.412298 8.647128 2.108665 51.177950 184.342860 201.281256 2.547743 2.492287 99996.913401 1.0 4.0
|
||
Mo S 3.627152 19.971375 7.585031 76.101931 3.317496 45.720328 0.947470 4.410425 150597.857716 1.0 4.0
|
||
Mo Se 6.196447 4.844134 14.362005 7.407221 0.058823 27.156223 0.976771 3.979186 786029.840651 1.0 4.0
|
||
W S 3.680136 11.163004 32.254117 110.019679 79.381335 138.340438 0.900750 8.875776 250600.809034 1.0 4.0
|
||
W Se 3.559392 20.638856 1.202717 20.478669 197.422484 10.005271 1.052738 3.815817 288321.561114 1.0 4.0
|
||
S Se 2.820092 7.491151 1.933323 141.532559 293.127817 90.470904 0.390492 4.170885 117688.987069 1.0 4.0
|
||
# Symmetric Atom Pair
|
||
W Mo 5.412298 8.647128 2.108665 51.177950 184.342860 201.281256 2.547743 2.492287 99996.913401 1.0 4.0
|
||
S Mo 3.627152 19.971375 7.585031 76.101931 3.317496 45.720328 0.947470 4.410425 150597.857716 1.0 4.0
|
||
Se Mo 6.196447 4.844134 14.362005 7.407221 0.058823 27.156223 0.976771 3.979186 786029.840651 1.0 4.0
|
||
S W 3.680136 11.163004 32.254117 110.019679 79.381335 138.340438 0.900750 8.875776 250600.809034 1.0 4.0
|
||
Se W 3.559392 20.638856 1.202717 20.478669 197.422484 10.005271 1.052738 3.815817 288321.561114 1.0 4.0
|
||
Se S 2.820092 7.491151 1.933323 141.532559 293.127817 90.470904 0.390492 4.170885 117688.987069 1.0 4.0
|