Added hcp query example to kim_commands

This commit is contained in:
Ellad Tadmor
2019-06-27 12:52:20 -05:00
parent 312a1fa004
commit 121947e79d

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@ -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