| Title
A single sentence description.
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Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure |
|---|---|
| Description | This test computes the potential energy and forces of a periodic triclinic box of silicon atoms. The box dimensions and atomic positions were obtained by perturbing a conventional diamond unit cell at a lattice constant of 5.46514953 Angstroms (optimized using the GGA-PBE xc functional in VASP). Each atomic position was perturbed in a random direction with a magnitude of displacement no greater than 0.5 Angstroms. Each of the three supercell vectors was also perturbed randomly with a magnitude of displacement no greater than 0.5 Angstroms. |
| 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.
|
See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_001) for required formatting of extended xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory. |
| Contributor |
Daniel S. Karls |
| Maintainer |
Daniel S. Karls |
| Published on KIM | 2014 |
| How to Cite |
There is a newer version of this item. See TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_588525797048_003 This Test is archived in OpenKIM [1-4]. [1] Karls D. Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/TE_588525797048_001 [2] Karls D. Potential energy and atomic forces of periodic, non-orthogonal cell of atoms [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/TD_892847239811_001 [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 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_588525797048_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.
| TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_588525797048_001 |
| Citable Link | https://openkim.org/cite/TE_588525797048_001 |
| KIM Item Type | Test |
| Driver | TriclinicPBCEnergyAndForces__TD_892847239811_001 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 1.9.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| LAMMPS |
| 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 | TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_588525797048_000 |
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