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RelaxedMonovacancy_diamond_Si__TE_918374098712_001

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 TypeTest
Properties
Properties as defined in kimspec.edn.
KIM API Version1.9.0
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


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