| 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 |
| Data Method | computation |
| Contributor |
karls |
| Maintainer |
karls |
| Author | |
| 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_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 |