Merge branch 'lebedeva2' of https://github.com/zbych127/lammps into collected-post-stable-patches

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Axel Kohlmeyer
2018-12-03 15:24:31 -05:00
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Commands_all.html)
:line
pair_style lebedeva command :h3
[Syntax:]
pair_style hybrid/overlay lebedeva cutoff :pre
[Examples:]
pair_style hybrid/overlay lebedeva 20.0
pair_coeff * * none
pair_coeff 1 2 lebedeva CC.Lebedeva C C :pre
pair_style hybrid/overlay rebo lebedeva 14.0
pair_coeff * * rebo CH.airebo C C
pair_coeff 1 2 lebedeva CC.Lebedeva C C :pre
[Description:]
The {lebedeva} style computes the Lebedeva interaction
potential as described in "(Lebedeva et al.)"_#Leb01. An important simplification is made,
which is to take all normals along the z-axis.
:c,image(Eqs/pair_lebedeva.png)
It is important to have a sufficiently large cutoff to ensure smooth forces.
Energies are shifted so that they go continuously to zero at the cutoff assuming
that the exponential part of {Vij} (first term) decays sufficiently fast.
This shift is achieved by the last term in the equation for {Vij} above.
The parameter file (e.g. CC.Lebedeva), is intended for use with metal
"units"_units.html, with energies in meV. An additional parameter, {S},
is available to facilitate scaling of energies.
This potential must be used in combination with hybrid/overlay.
Other interactions can be set to zero using pair_style {none}.
[Restrictions:]
This fix is part of the USER-MISC package. It is only enabled if
LAMMPS was built with that package. See the "Build
package"_Build_package.html doc page for more info.
[Related commands:]
"pair_coeff"_pair_coeff.html
"pair_none"_pair_none.html
"pair_style hybrid/overlay"_pair_hybrid.html
[Default:] none
:line
:link(Leb01)
[(Lebedeva et al.)] I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik, B. V. Potapkin, Phys. Rev. B, 84, 245437 (2011)