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RD_008418458517_000

Description Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_850385542888_000 and ClusterEnergyAndForces_6atom_Si__TE_850385542888_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).
Species
The supported atomic species.
Si
Data Method computation
Contributor karls
Maintainer karls
Author Daniel Karls
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47(1):558–561. doi:10.1103/PhysRevB.47.558

Kresse G, Furthmüller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science 6(1):15–50. doi:10.1016/0927-0256(96)00008-0

Kresse G, Hafner J (1994) Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements. Journal of Physics: Condensed Matter 6(40):8245. doi:10.1088/0953-8984/6/40/015

Perdew JP, Burke K, Ernzerhof M (1996) Generalized Gradient Approximation Made Simple. Phys Rev Lett 77(18):3865–3868. doi:10.1103/PhysRevLett.77.3865

Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54(16):11169–11186. doi:10.1103/PhysRevB.54.11169

Vanderbilt D (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 41(11):7892–7895. doi:10.1103/PhysRevB.41.7892

Perdew JP, Burke K, Ernzerhof M (1997) Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]. Phys Rev Lett 78(7):1396–1396. doi:10.1103/PhysRevLett.78.1396

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
RD_008418458517_000
Citable Link https://openkim.org/cite/RD_008418458517_000
KIM Item TypeReference Data
Properties
Properties as defined in kimspec.edn.


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