Merge branch 'lebedeva2' of https://github.com/zbych127/lammps into collected-post-stable-patches
This commit is contained in:
BIN
doc/src/Eqs/pair_lebedeva.png
Normal file
BIN
doc/src/Eqs/pair_lebedeva.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 30 KiB |
63
doc/src/pair_lebedeva.txt
Normal file
63
doc/src/pair_lebedeva.txt
Normal file
@ -0,0 +1,63 @@
|
||||
"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)
|
||||
|
||||
Reference in New Issue
Block a user