| Title
A single sentence description.
|
Elastic constants for diamond Er at zero temperature v001 |
|---|---|
| Description | Given the zero-pressure, zero-temperature lattice constant of diamond Er, this Test computes the corresponding elastic constants using numerical differentiation of the potential energy w.r.t. strain of the unit cell. |
| Species
The supported atomic species.
| Er |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
Computer-generated |
| Contributor |
Ellad B. Tadmor |
| Maintainer |
Ellad B. Tadmor |
| Published on KIM | 2019 |
| How to Cite |
This Test originally published in [1] is archived in OpenKIM [2-5]. [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, Tadmor E. Elastic constants for diamond Er at zero temperature v001 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_088591568218_001 [3] Tadmor EB, Li J. Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f [4] 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 [5] 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.
| TE_088591568218_001 |
| 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.
| ElasticConstantsCubic_diamond_Er__TE_088591568218_001 |
| Citable Link | https://openkim.org/cite/TE_088591568218_001 |
| KIM Item Type | Test |
| Driver | ElasticConstantsCubic__TD_011862047401_006 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| 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 | ElasticConstantsCubic_diamond_Er__TE_088591568218_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| ElasticConstantsCubic_diamond_Er__TE_088591568218_001.txz | Tar+XZ | Linux and OS X archive |
| ElasticConstantsCubic_diamond_Er__TE_088591568218_001.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver ElasticConstantsCubic__TD_011862047401_006 appear below.
| ElasticConstantsCubic__TD_011862047401_006.txz | Tar+XZ | Linux and OS X archive |
| ElasticConstantsCubic__TD_011862047401_006.zip | Zip | Windows archive |