Vasp

VASP

VASP-5.2.12 has now been installed on the iDataPlex. See external link: http://www.vasp.at/ .

License

VASP is a licensed product and you will need to have signed the VASP license agreement and to be a member of the VASP group to use it. You will then see an environment module called vasp/5.2.12 or vasp/5.3.3.

Acknowledging

Please remember to cite the following references when publishing results obtained with VASP:

  1. G. Kresse and J. Hafner. Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 47:558, 1993.
  2. G. Kresse and J. Hafner. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B, 49:14251, 1994.
  3. G. Kresse and J. Furthmüller. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mat. Sci., 6:15, 1996.
  4. G. Kresse and J. Furthmüller. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 54:11169, 1996.

Depending on the potentials used you should also include the following citations:

Ultra-soft pseudopotentials

  1. D. Vanderbilt. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B, 41:7892, 1990.
  2. G. Kresse and J. Hafner. Norm-conserving and ultrasoft pseudopotentials for first-row and transition-elements. J. Phys.: Condens. Matter, 6:8245, 1994.

PAW potentials

  1. P. E. Blochl. Projector augmented-wave method. Phys. Rev. B, 50:17953, 1994.
  2. G. Kresse and D. Joubert. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 59:1758, 1999.

The references to the exchange and correlation approximations implemented in VASP are:

Local Density Approximation (LDA)

  1. J. P. Perdew and A. Zunger. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B, 23:5048, 1981.

Generalized Gradient Approximation PW91 (GGA-PW91)

  1. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 46:6671, 1992.
  2. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais. Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 48:4978, 1993.

Generalized Gradient Approximation PBE (GGA-PBE)

  1. J. P. Perdew, K. Burke, and M. Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett., 77:3865, 1996.
  2. J. P. Perdew, K. Burke, and M. Ernzerhof. Erratum: Generalized gradient approximation made simple. Phys. Rev. Lett., 78:1396, 1997.

Usage

VASP 5.2.12 was compiled using the Intel-11.1 compilers and uses the Intel MKL libraries for BLAS etc. To use VASP, load the module vasp/5.2.12 .

General notes

Useful Tools

Running on Scafell Pike

On this machine VASP is compiled using the Intel compiler, MKL, FFTW3 and Intel MPI.

Running on Bifort BlueGene/Q

We are currently supporting VASP-5.2.11 on BG/Q as this has undergone considerable optimisation by IBM staff.

Note a gamma point version is also available called vasp.bgq.gamma

Running on Invicta

More Information

Benchmarks

The UIT Tromsø parallel benchmark case was run on SID and Wonder. See external link: http://docs.notur.no/uit/misc/benchmarks2011/vasp .

ncoreswall time (s)wall time (s)wall time (s)
 SID iDataPlexInvicta iDataPlexBifort BG/Q
165886.8  
323136.12278.4 
482307.01892.8 
64 1749.3, 1769.72061.7
1281315.61671.6, 1784.01491.9
256  1141.6