4bb43ca885
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12587 f3b2605a-c512-4ea7-a41b-209d697bcdaa
57 lines
2.6 KiB
Plaintext
57 lines
2.6 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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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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For many of the files, comments in the header section give origin and
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citation information. Note that these files are provided primarily to
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demonstrate the different types of interatomic potentials that LAMMPS
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supports. In most cases we have confirmed that when used with the
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latest LAMMPS code, it reproduces results in the cited publication.
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In some cases, it may be necessary to specify other parameters not
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contained in the potential file. Also, for particular
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materials and applications, a different potential file may be more
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suitable than the one provided here. For best results, users should
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do a thorough search of published literature and on-line databases
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such as Knowledgebase of Interatomic Models (KIM) and Interatomic
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Potentials Repository Project (NIST).
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They should then choose the best potential for their
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application, and verify that they have defined it correctly in LAMMPS
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by comparing with published results for that potential.
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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 BOP potential, analytic form
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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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nb3b.harmonic nonbonded 3-body harmonic potential
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reax ReaxFF potential (see README.reax for more info)
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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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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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