diff --git a/doc/src/third_order.txt b/doc/src/third_order.txt index 00fc67fabf..9636ec830e 100644 --- a/doc/src/third_order.txt +++ b/doc/src/third_order.txt @@ -13,7 +13,7 @@ third_order command :h3 third_order group-ID style delta args keyword value ... :pre group-ID = ID of group of atoms to displace :ulb,l -style = {regular} or {ballistico} :l +style = {regular} or {eskm} :l delta = finite different displacement length (distance units) :l one or more keyword/arg pairs may be appended :l keyword = {file} or {binary} @@ -24,9 +24,9 @@ one or more keyword/arg pairs may be appended :l [Examples:] third_order 1 regular 0.000001 -third_order 1 ballistico 0.000001 +third_order 1 eskm 0.000001 third_order 3 regular 0.00004 file third_order.dat -third_order 5 ballistico 0.00000001 file third_order.dat binary yes :pre +third_order 5 eskm 0.00000001 file third_order.dat binary yes :pre [Description:] @@ -38,11 +38,11 @@ where Phi is the third order force constant tensor. The output of the command is the tensor, three elements at a time. The three elements correspond to the three gamma elements for a specific i/alpha/j/beta/k. -The initial five numbers are i, alpha, j, beta, and k respectively. +The initial five numbers are i, alpha, j, beta, and k respectively. -If the style ballistico is selected, the tensor will be of the energy units system -10 J/mol. These units conform to eskm style from the dynamical_matrix command, which -will provide ease for operations using both dynamical matrices with third order tensors. +If the style eskm is selected, the tensor will be using energy units of 10 J/mol. +These units conform to eskm style from the dynamical_matrix command, which +will simplify operations using dynamical matrices with third order tensors. [Restrictions:] @@ -59,4 +59,4 @@ package"_Build_package.html doc page for more info. [Default:] -The default settings are file = "third_order.dat", binary = no +The default settings are file = "third_order.dat", binary = no diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp index 1e1b2ebf71..4b884e00d7 100644 --- a/src/USER-PHONON/third_order.cpp +++ b/src/USER-PHONON/third_order.cpp @@ -116,7 +116,7 @@ void ThirdOrder::command(int narg, char **arg) int style = -1; if (strcmp(arg[1],"regular") == 0) style = REGULAR; - else if (strcmp(arg[1],"ballistico") == 0) style = BALLISTICO; + else if (strcmp(arg[1],"eskm") == 0) style = BALLISTICO; else error->all(FLERR,"Illegal Dynamical Matrix command"); // set option defaults