forked from lijiext/lammps
106 lines
5.2 KiB
Plaintext
106 lines
5.2 KiB
Plaintext
This directory contains potential files for different elements and
|
|
alloys, as used by LAMMPS for various pair styles. See the
|
|
description of the "pair_style" and "pair_coeff" commands for details
|
|
of the file formats and the various styles in LAMMPS that read these
|
|
files.
|
|
|
|
IMPORTANT NOTE: These files are provided primarily to demonstrate the
|
|
different types of interatomic potentials that LAMMPS supports. Each
|
|
file has a header line with a date for when it was added to the LAMMPS
|
|
distribution. Also a citation and contact info for the person who
|
|
contributed it to LAMMPS (if we remember who that is). This info is
|
|
not meant to "guarantee" that the potential is correct. I.e. that the
|
|
contributor transcribed the info from the paper correctly or that the
|
|
paper itself had no errors. In many cases (but not all), we or other
|
|
LAMMPS users have confirmed that when the potential file is used with
|
|
the current version of LAMMPS, it reproduces results in the cited
|
|
publication. In some cases, this accuracy check may require other
|
|
parameters not contained in the potential file to be specified as part
|
|
of a LAMMPS simulation, e.g. a distance cutoff. Also, for particular
|
|
materials and applications modeled with a pair style coded in LAMMPS,
|
|
a different potential file may be more suitable than the one provided
|
|
here. For best results when choosing a potential, you should do a
|
|
thorough search of published literature and on-line databases such as
|
|
the Interatomic Potentials Repository Project (NIST) or the
|
|
Knowledgebase of Interatomic Models (KIM). Whatever potential you
|
|
choose for your application, you should verify that you have defined
|
|
it and are using it correctly in LAMMPS, by comparing with published
|
|
results for that potential.
|
|
|
|
2nd IMPORTANT NOTE: The DATE field in the first line of each of these
|
|
files is printed to the screen and log file when it is read by a
|
|
LAMMPS input script. If an updated or corrected version of the same
|
|
potential file is later added to the LAMMPS distribution, then a new
|
|
DATE will be added to the file. This means you can "diff" an old and
|
|
new log file and see that the potential file changed, which could
|
|
affect your simulation results.
|
|
|
|
A small amount of metadata is included in the first line of each file
|
|
in order to track the provenance of each file. The metadata is
|
|
indicated by a keyword followed by white space, followed by the
|
|
metadata, followed by whitespace. The metadata is intended to be
|
|
straightforward and human-readable, while still conforming to a
|
|
standard format.
|
|
|
|
DATE: Format is "yyyy-mm-dd". This indicates the date of a significant
|
|
change to the file. Multiple entries can appear in reverse
|
|
chronological order. As described above, the first of these will be
|
|
printed to the screen and log file when it is read by a LAMMPS input
|
|
script.
|
|
|
|
CONTRIBUTOR: Format is "name[, email address]". This indicates the person
|
|
who contributed the file and/or who is best able to provide more details
|
|
about its provenance.
|
|
|
|
CITATION: Format is "surname[[, surname] and surname], Publication
|
|
abbreviation with spaces and no periods, volume, page[-page], (year)"
|
|
|
|
COMMENT: This one is optional and is used to hold any other text that
|
|
can not go elsewhere.
|
|
|
|
If the first line of the file is always skipped by the file reader,
|
|
then the first line should begin with the DATE keyword. If the file
|
|
format supports comment lines, then the first line should be a comment
|
|
line with the metadata e.g. "# DATE: 2010-01-01..." If the first line
|
|
of the file is required to begin with data, then the metadata will be
|
|
appended to the first line e.g. "7 DATE: 2010-01-01..."
|
|
|
|
The prefix of each file indicates the element(s) it is parameterized
|
|
for. An additional lower-case identification tag may be appended.
|
|
|
|
Si = Silicon
|
|
SiC = Silicon and Carbon
|
|
Au_u3 = Gold universal 3
|
|
|
|
The suffix of each file indicates the pair style it is used with:
|
|
|
|
adp ADP angular dependent potential
|
|
airebo AI-REBO and REBO potentials
|
|
bop.table BOP potential, tabulated form
|
|
cdeam concentration-dependent EAM
|
|
comb COMB potential
|
|
comb3 COMB3 potential
|
|
eam embedded atom method (EAM) single element, DYNAMO funcfl format
|
|
eam.alloy EAM multi-element alloy, DYNAMO setfl format
|
|
eam.fs Finnis-Sinclair EAM format (single element or alloy)
|
|
edip EDIP potential for silicon-based materials
|
|
eim embedded-ion method (EIM) potential
|
|
lcbop LCBOP long-range bond-order potential
|
|
meam modified EAM (MEAM) library and individual elements/alloys
|
|
meam.spline modified EAM (MEAM) spline potential
|
|
meam.sw.spline modified EAM (MEAM) Stillinger-Weber spline potential
|
|
mgpt model generalized pseudopotential theory (MGPT) potential
|
|
nb3b.harmonic nonbonded 3-body harmonic potential
|
|
poly polymorphic 3-body potential
|
|
reax ReaxFF potential (see README.reax for more info)
|
|
smtbq second moment tight binding QEq (SMTBQ) potential
|
|
snap SNAP potential
|
|
snapcoeff SNAP potential
|
|
snapparam SNAP potential
|
|
streitz Coulombic portion of Streitz-Mintmire potential
|
|
sw Stillinger-Weber potential
|
|
tersoff Tersoff potential
|
|
tersoff.mod modified Tersoff potential
|
|
tersoff.zbl Tersoff with ZBL core
|
|
vashishta Vashishta 2-body and 3-body potential
|