Introducing k-point parallelism into VASP

A Maniopoulou, E R M Davidson, R Grau-Crespo, Aron Walsh, I J Bush, C R A Catlow, S M Woodley

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

For many years ab initio electronic structure calculations based upon density functional theory have been one of the main application areas in high performance computing (HPC). Typically, the Kohn-Sham equations are solved by minimisation of the total energy functional, using a plane wave basis set for valence electrons and pseudopotentials to obviate the representation of core states. One of the best known and widely used software for performing this type of calculation is the Vienna Ab initio Simulation Package, VASP, which currently offers a parallelisation strategy based on the distribution of bands and plane wave coefficients over the machine processors. We report here an improved parallelisation strategy that also distributes the k-point sampling workload over different processors, allowing much better scalability for massively parallel computers. As a result, some difficult problems requiring large k-point sampling become tractable in current computing facilities. We showcase three important applications: dielectric function of epitaxially strained indium oxide, solution energies of tetravalent dopants in metallic VO 2, and hydrogen on graphene.
Original languageEnglish
Pages (from-to)1696-1701
Number of pages6
JournalComputer Physics Communications
Volume183
Issue number8
DOIs
Publication statusPublished - Aug 2012

Fingerprint

central processing units
plane waves
sampling
Sampling
parallel computers
indium oxides
Indium
Graphene
pseudopotentials
Electronic structure
Density functional theory
Scalability
graphene
Doping (additives)
density functional theory
electronic structure
computer programs
valence
Hydrogen
optimization

Cite this

Maniopoulou, A., Davidson, E. R. M., Grau-Crespo, R., Walsh, A., Bush, I. J., Catlow, C. R. A., & Woodley, S. M. (2012). Introducing k-point parallelism into VASP. Computer Physics Communications, 183(8), 1696-1701. https://doi.org/10.1016/j.cpc.2012.03.009

Introducing k-point parallelism into VASP. / Maniopoulou, A; Davidson, E R M; Grau-Crespo, R; Walsh, Aron; Bush, I J; Catlow, C R A; Woodley, S M.

In: Computer Physics Communications, Vol. 183, No. 8, 08.2012, p. 1696-1701.

Research output: Contribution to journalArticle

Maniopoulou, A, Davidson, ERM, Grau-Crespo, R, Walsh, A, Bush, IJ, Catlow, CRA & Woodley, SM 2012, 'Introducing k-point parallelism into VASP', Computer Physics Communications, vol. 183, no. 8, pp. 1696-1701. https://doi.org/10.1016/j.cpc.2012.03.009
Maniopoulou A, Davidson ERM, Grau-Crespo R, Walsh A, Bush IJ, Catlow CRA et al. Introducing k-point parallelism into VASP. Computer Physics Communications. 2012 Aug;183(8):1696-1701. https://doi.org/10.1016/j.cpc.2012.03.009
Maniopoulou, A ; Davidson, E R M ; Grau-Crespo, R ; Walsh, Aron ; Bush, I J ; Catlow, C R A ; Woodley, S M. / Introducing k-point parallelism into VASP. In: Computer Physics Communications. 2012 ; Vol. 183, No. 8. pp. 1696-1701.
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