Jump to: Files | Wiki

RD_499214350477_000

Description Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_399477196111_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_399477196111_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 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.
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_499214350477_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_499214350477_000
Citable Link https://openkim.org/cite/RD_499214350477_000
KIM Item TypeReference Data
Properties
Properties as defined in kimspec.edn.


RD_499214350477_000.txz Tar+XZ Linux and OS X archive
RD_499214350477_000.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content