forked from lijiext/lammps
97 lines
3.2 KiB
Plaintext
97 lines
3.2 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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pair_style quip command :h3
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[Syntax:]
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pair_style quip :pre
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[Examples:]
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pair_style quip
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pair_coeff * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14
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pair_coeff * * sw_example.xml "IP SW" 14 :pre
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[Description:]
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Style {quip} provides an interface for calling potential routines from
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the QUIP package. QUIP is built separately, and then linked to
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LAMMPS. The most recent version of the QUIP package can be downloaded
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from GitHub:
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"https://github.com/libAtoms/QUIP"_https://github.com/libAtoms/QUIP. The
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interface is chiefly intended to be used to run Gaussian Approximation
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Potentials (GAP), which are described in the following publications:
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"(Bartok et al)"_#Bartok_2010 and "(PhD thesis of
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Bartok)"_#Bartok_PhD.
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Only a single pair_coeff command is used with the {quip} style that
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specifies a QUIP potential file containing the parameters of the
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potential for all needed elements in XML format. This is followed by a
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QUIP initialization string. Finally, the QUIP elements are mapped to
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LAMMPS atom types by specifying N atomic numbers, where N is the
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number of LAMMPS atom types:
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QUIP filename
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QUIP initialization string
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N atomic numbers = mapping of QUIP elements to atom types :ul
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See the "pair_coeff"_pair_coeff.html doc page for alternate ways
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to specify the path for the potential file.
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A QUIP potential is fully specified by the filename which contains the
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parameters of the potential in XML format, the initialisation string,
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and the map of atomic numbers.
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GAP potentials can be obtained from the Data repository section of
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"http://www.libatoms.org"_http://www.libatoms.org, where the
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appropriate initialisation strings are also advised. The list of
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atomic numbers must be matched to the LAMMPS atom types specified in
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the LAMMPS data file or elsewhere.
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Two examples input scripts are provided in the examples/USER/quip
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directory.
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[Mixing, shift, table, tail correction, restart, rRESPA info]:
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This pair style does not support the "pair_modify"_pair_modify.html
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mix, shift, table, and tail options.
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This pair style does not write its information to "binary restart
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files"_restart.html, since it is stored in potential files. Thus, you
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need to re-specify the pair_style and pair_coeff commands in an input
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script that reads a restart file.
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This pair style can only be used via the {pair} keyword of the
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"run_style respa"_run_style.html command. It does not support the
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{inner}, {middle}, {outer} keywords.
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[Restrictions:]
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This pair style is part of the USER-QUIP package. It is only enabled
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if LAMMPS was built with that package. See the "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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QUIP potentials are parametrized in electron-volts and Angstroms and
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therefore should be used with LAMMPS metal "units"_units.html.
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[Related commands:]
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"pair_coeff"_pair_coeff.html
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:line
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:link(Bartok_2010)
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[(Bartok_2010)] AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
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Review Letters 104, 136403 (2010).
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:link(Bartok_PhD)
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[(Bartok_PhD)] A Bartok-Partay, PhD Thesis, University of Cambridge,
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(2010).
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