| Description | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_460626298310_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_460626298310_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
|---|---|
| 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.
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None |
| Data Method | computation |
| Contributor |
Daniel S. Karls |
| Maintainer |
Daniel S. Karls |
| How to Cite |
This Reference Data originally published in [1-7] is archived in OpenKIM [8-9]. [1] Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Phys Rev B. 1993Jan;47(1):558–61. doi:10.1103/PhysRevB.47.558 [2] Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science. 1996;6(1):15–50. doi:10.1016/0927-0256(96)00008-0 [3] Kresse G, Hafner J. Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements. Journal of Physics: Condensed Matter. 1994;6(40):8245. doi:10.1088/0953-8984/6/40/015 [4] Perdew JP, Burke K, Ernzerhof M. Generalized Gradient Approximation Made Simple. Phys Rev Lett. 1996Oct;77(18):3865–8. doi:10.1103/PhysRevLett.77.3865 [5] Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B. 1996Oct;54(16):11169–86. doi:10.1103/PhysRevB.54.11169 [6] Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B. 1990Apr;41(11):7892–5. doi:10.1103/PhysRevB.41.7892 [7] Perdew JP, Burke K, Ernzerhof M. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]. Phys Rev Lett. 1997Feb;78(7):1396–. doi:10.1103/PhysRevLett.78.1396 [8] OpenKIM; Available from: https://openkim.org/cite/RD_002489924432_000 [9] 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 Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| RD_002489924432_000 |
| Citable Link | https://openkim.org/cite/RD_002489924432_000 |
| KIM Item Type | Reference Data |
| Properties
Properties as defined in kimspec.edn.
| |
| RD_002489924432_000.txz | Tar+XZ | Linux and OS X archive |
| RD_002489924432_000.zip | Zip | Windows archive |