diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt index d0d7657c07..ecd21e42e7 100644 --- a/doc/src/Commands_all.txt +++ b/doc/src/Commands_all.txt @@ -124,6 +124,7 @@ An alphabetic list of all general LAMMPS commands. "thermo"_thermo.html, "thermo_modify"_thermo_modify.html, "thermo_style"_thermo_style.html, +"third_order"_third_order.html, "timer"_timer.html, "timestep"_timestep.html, "uncompute"_uncompute.html, diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index eead133add..fc30c045cf 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -1746,11 +1746,12 @@ USER-PHONON package :link(PKG-USER-PHONON),h4 A "fix phonon"_fix_phonon.html command that calculates dynamical matrices, which can then be used to compute phonon dispersion relations, directly from molecular dynamics simulations. -And a "dynamical_matrix" command to compute the dynamical matrix -from finite differences. +And a "dynamical_matrix"_dynamical_matrix.html as well as a +"third_order"_third_order.html command to compute the dynamical matrix +and third order tensor from finite differences. [Authors:] Ling-Ti Kong (Shanghai Jiao Tong University) for "fix phonon" -and Charlie Sievers (UC Davis) for "dynamical_matrix" +and Charlie Sievers (UC Davis) for "dynamical_matrix" and "third_order" [Supporting info:] @@ -1759,6 +1760,7 @@ src/USER-PHONON: filenames -> commands src/USER-PHONON/README "fix phonon"_fix_phonon.html "dynamical_matrix"_dynamical_matrix.html +"third_order"_third_order.html examples/USER/phonon :ul :line diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt index a5c9b568ed..714aedefed 100644 --- a/doc/src/commands_list.txt +++ b/doc/src/commands_list.txt @@ -108,6 +108,7 @@ Commands :h1 thermo thermo_modify thermo_style + third_order timer timestep uncompute diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 9868c8f299..eec7520fdc 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -217,6 +217,7 @@ temper_npt.html thermo.html thermo_modify.html thermo_style.html +third_order.html timer.html timestep.html uncompute.html diff --git a/src/USER-PHONON/README b/src/USER-PHONON/README index b554eacd5e..d5ed666c0c 100644 --- a/src/USER-PHONON/README +++ b/src/USER-PHONON/README @@ -3,11 +3,11 @@ matrices from finite temperature MD simulations, which can then be used to compute phonon dispersion relations, directly from molecular dynamics simulations. -It also contains a command to compute the dynamical matrix at -pre-optimized positions through finite differences. +It also contains commands to compute the dynamical matrix and third +order tensor at pre-optimized positions through finite differences. See the doc page for the fix phonon command or the dynamical_matrix -command for detailed usage instructions. +or third_order commands for detailed usage instructions. Use of this package requires building LAMMPS with FFT suppport, as described in doc/Section_start.html.