Jump to: Files | Wiki

RD_004596475513_000

DescriptionStatic VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_066954718002_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_066954718002_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
Notes
Data Method computation
Contributor karls
Maintainer karls
Author
Publication Year
Source Citations
A citation to primary published work(s) that describe this KIM Item. Multiple source citations should be separated by blank lines.
author: Kresse, G. and Hafner, J.
doi: 10.1103/PhysRevB.47.558
issue: 1
journal: Phys. Rev. B
link: http://link.aps.org/doi/10.1103/PhysRevB.47.558
month: Jan
pages: 558--561
publisher: American Physical Society
title: Ab initio molecular dynamics for liquid metals
type: article
volume: 47
year: 1993
abstract: We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We will discuss: (a) partial occupancies within the framework of the linear tetrahedron method and the finite temperature density-functional theory, (b) iterative methods for the diagonalization of the Kohn-Sham Hamiltonian and a discussion of an efficient iterative method based on the ideas of Pulay's residual minimization, which is close to an order Natoms2 scaling even for relatively large systems, (c) efficient Broyden-like and Pulay-like mixing methods for the charge density including a new special ‘preconditioning’ optimized for a plane-wave basis set, (d) conjugate gradient methods for minimizing the electronic free energy with respect to all degrees of freedom simultaneously. We have implemented these algorithms within a powerful package called VAMP (Vienna ab-initio molecular-dynamics package). The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semi-conducting surfaces, phonons in simple metals, transition metals and semiconductors) and turned out to be very reliable.
author: G. Kresse and J. Furthmüller
doi: http://dx.doi.org/10.1016/0927-0256(96)00008-0
issn: 0927-0256
journal: Computational Materials Science
link: http://www.sciencedirect.com/science/article/pii/0927025696000080
number: 1
pages: 15 - 50
title: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
type: article
volume: 6
year: 1996
abstract: The construction of accurate pseudopotentials with good convergence properties for the first-row and transition elements is discussed. We show that by combining an improved description of the pseudowavefunction inside the cut-off radius with the concept of ultrasoft pseudopotentials introduced by Vanderbilt optimal compromise between transferability and plane-wave convergence can be achieved. With the new pseudopotentials, basis sets with no more than 75-100 plane waves per atom are sufficient to reproduce the results obtained with the most accurate norm-conserving pseudopotentials.
author: Kresse, G. and Hafner, J.
journal: Journal of Physics: Condensed Matter
link: http://stacks.iop.org/0953-8984/6/i=40/a=015
number: 40
pages: 8245
title: Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
type: article
volume: 6
year: 1994
author: Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias
doi: 10.1103/PhysRevLett.77.3865
issue: 18
journal: Phys. Rev. Lett.
link: http://link.aps.org/doi/10.1103/PhysRevLett.77.3865
month: Oct
pages: 3865--3868
publisher: American Physical Society
title: Generalized Gradient Approximation Made Simple
type: article
volume: 77
year: 1996
author: Kresse, G. and Furthmüller, J.
doi: 10.1103/PhysRevB.54.11169
issue: 16
journal: Phys. Rev. B
link: http://link.aps.org/doi/10.1103/PhysRevB.54.11169
month: Oct
pages: 11169--11186
publisher: American Physical Society
title: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
type: article
volume: 54
year: 1996
author: Vanderbilt, David
doi: 10.1103/PhysRevB.41.7892
issue: 11
journal: Phys. Rev. B
link: http://link.aps.org/doi/10.1103/PhysRevB.41.7892
month: Apr
pages: 7892--7895
publisher: American Physical Society
title: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
type: article
volume: 41
year: 1990
author: Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias
doi: 10.1103/PhysRevLett.78.1396
issue: 7
journal: Phys. Rev. Lett.
link: http://link.aps.org/doi/10.1103/PhysRevLett.78.1396
month: Feb
pages: 1396--1396
publisher: American Physical Society
title: Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
type: article
volume: 78
year: 1997
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
RD_004596475513_000
KIM Item TypeReference Data
Properties
Properties as defined in kimspec.edn.
RD 004596475513 000

Download

RD_004596475513_000.txz Tar+XZ Linux and OS X archive
RD_004596475513_000.zip Zip Windows archive

Wiki


Login to edit Wiki content