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Description Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_648378160617_000 and ClusterEnergyAndForces_4atom_Si__TE_648378160617_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point).
The supported atomic species.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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_005534908271_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

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Funding Not available
Short KIM ID
The unique KIM identifier code.
Citable Link https://openkim.org/cite/RD_005534908271_000
KIM Item TypeReference Data
Properties as defined in kimspec.edn.

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