| Title
A single sentence description.
|
Equilibrium lattice constants for hexagonal bulk structures |
|---|---|
| Description |
Calculates lattice constant by minimizing energy function. This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| 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_942334626465_003 |
| 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.
| LatticeConstantHexagonalEnergy__TD_942334626465_003 |
| Citable Link | https://openkim.org/cite/TD_942334626465_003 |
| 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 | LatticeConstantHexagonalEnergy__TD_942334626465_002 |
| LatticeConstantHexagonalEnergy__TD_942334626465_003.txz | Tar+XZ | Linux and OS X archive |
| LatticeConstantHexagonalEnergy__TD_942334626465_003.zip | Zip | Windows archive |