From 121947e79d33d2d997bf705ec9b656da2c1edae3 Mon Sep 17 00:00:00 2001 From: Ellad Tadmor Date: Thu, 27 Jun 2019 12:52:20 -0500 Subject: [PATCH] Added hcp query example to kim_commands --- doc/src/kim_commands.txt | 22 +++++++++++++++++++++- 1 file changed, 21 insertions(+), 1 deletion(-) diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt index 48637ae722..66319d7a08 100644 --- a/doc/src/kim_commands.txt +++ b/doc/src/kim_commands.txt @@ -352,7 +352,7 @@ webpage at "https://query.openkim.org"_https://query.openkim.org/ The data obtained by {kim_query} commands can be used as part of the setup or analysis phases of LAMMPS simulations. Some examples are given below. -[Define a crystal at its equilibrium lattice constant] +[Define an equilibrium fcc crystal] kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal boundary p p p @@ -373,6 +373,26 @@ Note that in {unit_conversion_mode} the results obtained from a For example, in the above script, the lattice command would need to be changed to: "lattice fcc $\{a0\}*$\{_u_distance\}". +[Define an equilibrium hcp crystal] + +kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal +boundary p p p +kim_query latconst get_lattice_constant_hcp species=\["Zr"\] units=\["angstrom"\] +variable a0 equal latconst_1 +variable c0 equal latconst_2 +variable c_to_a equal $\{c0\}/$\{a0\} +lattice custom $\{a0\} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 $\{c_to_a\} & + basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +... :pre + +In this case the {kim_query} returns two arguments (since the hexagonal +close packed (hcp) structure has two independent lattice constants). +In the case where a query returns multiple results, the default behavior +for {kim_query} is to split these into individual variables of the form +{prefix_I}, where {prefix} is set to the the {kim_query} {variable} argument +and {I} ranges from 1 to the number of returned values. The number and order of +the returned values is determined by the type of query performed. + [Define a crystal at finite temperature accounting for thermal expansion] kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal