| Title
A single sentence description.
|
Equilibrium structure and energy for a crystal specified using LAMMPS type labels at zero temperature and pressure v000 |
|---|---|
| Description | Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing an unconstrained structural relaxation of the unit cell and atomic positions. One or more initial guesses are specified as LAMMPS data files using type labels. Each unique crystal structure found after the relaxations is reported using the AFLOW prototype designation. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer |
I Nikiforov Ellad B. Tadmor Moon-ki Choi Daniel S. Karls |
| Published on KIM | 2023 |
| How to Cite |
This Test Driver is archived in OpenKIM [1-3]. [1] Nikiforov I, Tadmor EB, Choi M-ki, Karls DS. Equilibrium structure and energy for a crystal specified using LAMMPS type labels at zero temperature and pressure v000. OpenKIM; 2023. doi:10.25950/86dce899 [2] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [3] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
| Funding |
Award Title: Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM) Award Number: NSF DMR-1834251 Funder: National Science Foundation |
| Short KIM ID
The unique KIM identifier code.
| TD_495406822220_000 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000 |
| DOI |
10.25950/86dce899 https://doi.org/10.25950/86dce899 https://commons.datacite.org/doi.org/10.25950/86dce899 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 99.41% Python 0.59% Shell |
| EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000.zip | Zip | Windows archive |