| Title
A single sentence description.
|
Elastic constants for hexagonal crystals at zero temperature |
|---|---|
| Description |
Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation. This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
Computes elastic constants with numerical deriviatives of the strain of the unit cell. |
| Contributor |
Junhao Li |
| Maintainer |
Junhao Li |
| Published on KIM | 2017 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TD_612503193866_002 |
| 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_002 |
| Citable Link | https://openkim.org/cite/TD_612503193866_002 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 1.9.0 |
| 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_001 |
| ElasticConstantsHexagonal__TD_612503193866_002.txz | Tar+XZ | Linux and OS X archive |
| ElasticConstantsHexagonal__TD_612503193866_002.zip | Zip | Windows archive |