Vasp
### VASP

### License

### Acknowledging

### Usage

### General notes

### Useful Tools

### Running on Scafell Pike

### Running on Bifort BlueGene/Q

### Running on Invicta

### More Information

### Benchmarks

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

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

- G. Kresse and J. Hafner. Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 47:558, 1993.
- 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.
- 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.
- 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:

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

- P. E. Blochl. Projector augmented-wave method. Phys. Rev. B, 50:17953, 1994.
- 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)

Generalized Gradient Approximation PW91 (GGA-PW91)

- 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.
- 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)

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

- If you are running a calculation with only the gamma point in your “integration” over reciprocal space, you can save a factor of two in elapsed time by using the gamma-point only version of VASP. Please ask if you need this.
- The RMM-DIIS iterative matrix diagonalisation algorithm (ALGO = Very_Fast) will give the best parallel performance.
- The parallel performance of VASP is very sensitive to the NPAR parameter. You can improve performance by factor of two (or more) by using an optimum value of NPAR. Tests with the medium Teragrid benchmark indicate that NPAR should be half the number of nodes for optimal performance.
- The LPLANE input variable should be set to “.FALSE.” for best performance.
- VASP 4.6.36 is faster than VAPS.5.2.11. If you don’t need the advanced features of VASP 5.2.11, you might consider using VASP.4.6.36. Please ask if you need this.

- Vasp Data Viewer - A user recommended visualisation tool for Windows.
- P4VASP - Another user recommend viz tool for VASP.
- VESTA is a free crystal structure viewer and builder which can read and write POSCAR and CONTCAR files. VESTA can also visualise 3D data such are charge densities, potentials and orbitals from CHG, CHGCAR, PARCHG, LOCPOT and ELFCAR files from VASP. Note that POSCAR and CONTCAR files for VASP.5.2.* can contain the element names on line 6, followed by the number of atoms for each element on line 7. This undocumented feature of VASP.5.2.* facilitates the input of coordinates and elements into VESTA.
- RINGS can extract pair distribution functions, mean square displacements and other properties from the trajectory files generated by VASP molecular dynamics runs.
- Graeme Henkelman's group, at UT Austin, maintain the TST tools for VASP. These tools provide methods for finding saddle points, evaluating transition state theory (TST) rate constants and Bader charge analysis with VASP.
- VMD can be used to visualise structures and trajectories from the VASP xml file. See http://www.uni-due.de/~hp0058/?file=vmdplugins.html&lang=en for more details.

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

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

- Main Web site: http://cms.mpi.univie.ac.at/vasp
- User documentation: http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html

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

ncores | wall time (s) | wall time (s) | wall time (s) |
---|---|---|---|

SID iDataPlex | Invicta iDataPlex | Bifort BG/Q | |

16 | 5886.8 | ||

32 | 3136.1 | 2278.4 | |

48 | 2307.0 | 1892.8 | |

64 | 1749.3, 1769.7 | 2061.7 | |

128 | 1315.6 | 1671.6, 1784.0 | 1491.9 |

256 | 1141.6 |