A single sentence description.
|LammpsExample: cohesive energy and equilibrium lattice constant of fcc Argon|
This example Test Driver illustrates the use of LAMMPS in the openkim-pipeline|
to compute the equilibrium lattice spacing and cohesive energy of fcc Argon using
Polak-Ribiere conjugate gradient minimization in LAMMPS and an initial guess at
the equilibrium lattice spacing supplied by the user through pipeline.stdin.tpl.
NEW IN VERSION 003:
- The fractional positions of the basis atoms are now constrained during the minimization. This is
accomplished by using the 'fix setforce' command from LAMMPS to set the force on the basis atoms
to zero at every step of the minimization, so that the only quantity which is minimized over is the
lattice constant. While this won't make any difference as far as the results of the corresponding
example calculation performed in the LAMMPS tutorial, I have decided to include this change in order
to maintain consistency with the intent of the Property Definition being computed.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Daniel S. Karls|
Daniel S. Karls|
|Published on KIM||2015|
|How to Cite||Click here to download this citation in BibTeX format.|
|Short KIM ID
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|KIM Item Type||Test Driver|
Properties as defined in kimspec.edn.
|KIM API Version||1.9.0|
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