The ElasticConstantsHexagonal driver used an orthorhombic unit cell construction and then transformed the results into the typical elastic constants for a hexagonal crystal. This is no longer supported in recent versions of ASE, and these tests will be superseded by elastic constant tests for all crystal structures based on the Crystal Genome framework in the near future.
| Title
A single sentence description.
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Elastic constants for hexagonal crystals at zero temperature v004 |
|---|---|
| Description | Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
| Contributor |
Junhao Li |
| Maintainer |
Junhao Li |
| Developer | Junhao Li |
| Published on KIM | 2019 |
| How to Cite |
This Test Driver originally published in [1] is archived in OpenKIM [2-4]. [1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6 [2] Li J. Elastic constants for hexagonal crystals at zero temperature v004. OpenKIM; 2019. doi:10.25950/d794c746 [3] 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 [4] 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 | Not available |
| Short KIM ID
The unique KIM identifier code.
| TD_612503193866_004 |
| 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.
| ElasticConstantsHexagonal__TD_612503193866_004 |
| DOI |
10.25950/d794c746 https://doi.org/10.25950/d794c746 https://commons.datacite.org/doi.org/10.25950/d794c746 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| ase |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | ElasticConstantsHexagonal__TD_612503193866_003 |
| ElasticConstantsHexagonal__TD_612503193866_004.txz | Tar+XZ | Linux and OS X archive |
| ElasticConstantsHexagonal__TD_612503193866_004.zip | Zip | Windows archive |