2
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
12
<H3>pair_style quip command
21
pair_coeff * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14
22
pair_coeff * * sw_example.xml "IP SW" 14
24
<P><B>Description:</B>
26
<P>Style <I>quip</I> provides an interface for calling potential routines from
27
the QUIP package. QUIP is built separately, and then linked to
28
LAMMPS. The most recent version of the QUIP package can be downloaded
30
<A HREF = "https://github.com/libAtoms/QUIP">https://github.com/libAtoms/QUIP</A>. The
31
interface is chiefly intended to be used to run Gaussian Approximation
32
Potentials (GAP), which are described in the following publications:
33
<A HREF = "#Bartok_2010">(Bartok et al)</A> and <A HREF = "#Bartok_PhD">(PhD thesis of
36
<P>Only a single pair_coeff command is used with the <I>quip</I> style that
37
specifies a QUIP potential file containing the parameters of the
38
potential for all needed elements in XML format. This is followed by a
39
QUIP initialization string. Finally, the QUIP elements are mapped to
40
LAMMPS atom types by specifying N atomic numbers, where N is the
41
number of LAMMPS atom types:
44
<LI>QUIP initialization string
45
<LI>N atomic numbers = mapping of QUIP elements to atom types
47
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
48
to specify the path for the potential file.
50
<P>A QUIP potential is fully specified by the filename which contains the
51
parameters of the potential in XML format, the initialisation string,
52
and the map of atomic numbers.
54
<P>GAP potentials can be obtained from the Data repository section of
55
<A HREF = "http://www.libatoms.org">http://www.libatoms.org</A>, where the
56
appropriate initialisation strings are also advised. The list of
57
atomic numbers must be matched to the LAMMPS atom types specified in
58
the LAMMPS data file or elsewhere.
60
<P>Two examples input scripts are provided in the examples/USER/quip
63
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
65
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
66
mix, shift, table, and tail options.
68
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
69
files</A>, since it is stored in potential files. Thus, you
70
need to re-specify the pair_style and pair_coeff commands in an input
71
script that reads a restart file.
73
<P>This pair style can only be used via the <I>pair</I> keyword of the
74
<A HREF = "run_style.html">run_style respa</A> command. It does not support the
75
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
77
<P><B>Restrictions:</B>
79
<P>This pair style is part of the USER-QUIP package. It is only enabled
80
if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
81
LAMMPS</A> section for more info.
83
<P>QUIP potentials are parametrized in electron-volts and Angstroms and
84
therefore should be used with LAMMPS metal <A HREF = "units.html">units</A>.
86
<P><B>Related commands:</B>
88
<P><A HREF = "pair_coeff.html">pair_coeff</A>
92
<A NAME = "Bartok_2010"></A>
94
<P><B>(Bartok_2010)</B> AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
95
Review Letters 104, 136403 (2010).
97
<A NAME = "Bartok_PhD"></A>
99
<P><B>(Bartok_PhD)</B> A Bartok-Partay, PhD Thesis, University of Cambridge,