Syntax: +
+pair_style quip ++
Examples: +
+pair_style quip +pair_coeff * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14 +pair_coeff * * sw_example.xml "IP SW" 14 ++
Description: +
+Style quip provides an interface for calling potential routines from +the QUIP package. QUIP is built separately, and then linked to +LAMMPS. The most recent version of the QUIP package can be downloaded +from GitHub: +https://github.com/libAtoms/QUIP. The +interface is chiefly intended to be used to run Gaussian Approximation +Potentials (GAP), which are described in the following publications: +(Bartok et al) and (PhD thesis of +Bartok). +
+Only a single pair_coeff command is used with the quip style that +specifies a QUIP potential file containing the parameters of the +potential for all needed elements in XML format. This is followed by a +QUIP initialization string. Finally, the QUIP elements are mapped to +LAMMPS atom types by specifying N atomic numbers, where N is the +number of LAMMPS atom types: +
+See the pair_coeff doc page for alternate ways +to specify the path for the potential file. +
+A QUIP potential is fully specified by the filename which contains the +parameters of the potential in XML format, the initialisation string, +and the map of atomic numbers. +
+GAP potentials can be obtained from the Data repository section of +http://www.libatoms.org, where the +appropriate initialisation strings are also advised. The list of +atomic numbers must be matched to the LAMMPS atom types specified in +the LAMMPS data file or elsewhere. +
+Two examples input scripts are provided in the examples/USER/quip +directory. +
+Mixing, shift, table, tail correction, restart, rRESPA info: +
+This pair style does not support the pair_modify +mix, shift, table, and tail options. +
+This pair style does not write its information to binary restart +files, since it is stored in potential files. Thus, you +need to re-specify the pair_style and pair_coeff commands in an input +script that reads a restart file. +
+This pair style can only be used via the pair keyword of the +run_style respa command. It does not support the +inner, middle, outer keywords. +
+Restrictions: +
+QUIP potentials are parametrised in electron-volts and angstroms and +therefore should be used with LAMMPS metal units. +
+Related commands: +
+ +(Bartok_2010) AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical +Review Letters 104, 136403 (2010). +
+ + +(Bartok_PhD) A Bartok-Partay, PhD Thesis, University of Cambridge, +(2010). +
+ diff --git a/doc/pair_quip.txt b/doc/pair_quip.txt new file mode 100644 index 0000000000..750189b1af --- /dev/null +++ b/doc/pair_quip.txt @@ -0,0 +1,92 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style quip command :h3 + +[Syntax:] + +pair_style quip :pre + +[Examples:] + +pair_style quip +pair_coeff * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14 +pair_coeff * * sw_example.xml "IP SW" 14 :pre + +[Description:] + +Style {quip} provides an interface for calling potential routines from +the QUIP package. QUIP is built separately, and then linked to +LAMMPS. The most recent version of the QUIP package can be downloaded +from GitHub: +"https://github.com/libAtoms/QUIP"_https://github.com/libAtoms/QUIP. The +interface is chiefly intended to be used to run Gaussian Approximation +Potentials (GAP), which are described in the following publications: +"(Bartok et al)"_#Bartok_2010 and "(PhD thesis of +Bartok)"_#Bartok_PhD. + +Only a single pair_coeff command is used with the {quip} style that +specifies a QUIP potential file containing the parameters of the +potential for all needed elements in XML format. This is followed by a +QUIP initialization string. Finally, the QUIP elements are mapped to +LAMMPS atom types by specifying N atomic numbers, where N is the +number of LAMMPS atom types: + +QUIP filename +QUIP initialization string +N atomic numbers = mapping of QUIP elements to atom types :ul + +See the "pair_coeff"_pair_coeff.html doc page for alternate ways +to specify the path for the potential file. + +A QUIP potential is fully specified by the filename which contains the +parameters of the potential in XML format, the initialisation string, +and the map of atomic numbers. + +GAP potentials can be obtained from the Data repository section of +"http://www.libatoms.org"_http://www.libatoms.org, where the +appropriate initialisation strings are also advised. The list of +atomic numbers must be matched to the LAMMPS atom types specified in +the LAMMPS data file or elsewhere. + +Two examples input scripts are provided in the examples/USER/quip +directory. + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +This pair style does not support the "pair_modify"_pair_modify.html +mix, shift, table, and tail options. + +This pair style does not write its information to "binary restart +files"_restart.html, since it is stored in potential files. Thus, you +need to re-specify the pair_style and pair_coeff commands in an input +script that reads a restart file. + +This pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. It does not support the +{inner}, {middle}, {outer} keywords. + +[Restrictions:] + +QUIP potentials are parametrised in electron-volts and angstroms and +therefore should be used with LAMMPS metal "units"_units.html. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +:line + +:link(Bartok_2010) + +[(Bartok_2010)] AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical +Review Letters 104, 136403 (2010). + +:link(Bartok_PhD) +[(Bartok_PhD)] A Bartok-Partay, PhD Thesis, University of Cambridge, +(2010).