| Title
A single sentence description.
|
Conjugate gradient relaxation of monovacancy in diamond silicon |
|---|---|
| Description |
Relaxes a monovacancy in diamond silicon in LAMMPS using Polak-Ribiere conjugate gradient minimization. The positions and forces in both the relaxed and unrelaxed configurations are reported, along with the unrelaxed and relaxed formation energies. |
| Species
The supported atomic species.
| Si |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Daniel S. Karls |
| Maintainer |
Daniel S. Karls |
| Published on KIM | 2014 |
| How to Cite |
This Test is archived in OpenKIM [1-3]. [1] Karls D. Conjugate gradient relaxation of monovacancy in diamond silicon [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/TE_918374098712_001 [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 | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_918374098712_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.
| RelaxedMonovacancy_diamond_Si__TE_918374098712_001 |
| Citable Link | https://openkim.org/cite/TE_918374098712_001 |
| KIM Item Type | Test |
| 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.
| LAMMPS |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% C++ |
| Previous Version | RelaxedMonovacancy_diamond_Si__TE_918374098712_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Four_Body_Mistriotis_Flytzanis_Farantos_Si__MO_080526771943_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LennardJones612_UniversalShifted__MO_959249795837_002 | other | view |
| RelaxedMonovacancy_diamond_Si__TE_918374098712_001.txz | Tar+XZ | Linux and OS X archive |
| RelaxedMonovacancy_diamond_Si__TE_918374098712_001.zip | Zip | Windows archive |