Added clarification of threebody typing of R

This commit is contained in:
Aidan Thompson
2021-01-02 19:51:23 -07:00
parent 0eb3c01eb8
commit dd69e26cb5
2 changed files with 15 additions and 0 deletions

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@ -180,6 +180,18 @@ Note that the twobody parameters in entries such as SiCC and CSiSi
are often the same, due to the common use of symmetric mixing rules,
but this is not always the case. For example, the beta and n parameters in
Tersoff_2 :ref:`(Tersoff_2) <Tersoff_21>` are not symmetric.
Similarly, the threebody parameters in entries such as SiCSi and SiSiC
are often the same, but this is not always the case, particularly
the value of R, which is sometimes typed on the
first and second elements, sometimes on the first and third elements.
Hence the need to specify R and D explicitly for all element triples.
For example, while Tersoff's notation
in Tersoff_2 :ref:`(Tersoff_2) <Tersoff_21>` is ambiguous on this point,
and properties of the zincblende lattice are the same for either choice,
Tersoff's results for rocksalt are consistent with typing on the first
and third elements. :ref:`Albe et al. <Albe>` adopts the same convention.
Conversely, the potential for B/N/C from the Cagin group
uses the opposite convention, typing on the first and second elements.
We chose the above form so as to enable users to define all commonly
used variants of the Tersoff potential. In particular, our form

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@ -329,6 +329,7 @@ Buyl
Bybee
bz
cadetblue
Cagin
calc
calibre
caltech
@ -2721,6 +2722,7 @@ rNEMD
ro
Rochus
Rockett
rocksalt
Rodrigues
Rohart
Ronchetti
@ -3537,6 +3539,7 @@ zz
Zm
PowerShell
filesystems
zincblende
Zstandard
Zstd
zstd