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