MedeA® VASP

The Vienna Ab initio Simulation Package (VASP) is a leading electronic structure program for solids, surfaces, and interfaces. MedeA-VASP includes a comprehensive graphical interface to set up, run and analyze VASP calculations. MedeA® provides tools for automation of more complex computational tasks like automated convergence runs and spreadsheet-based combinatorial screening.

The key authors and developers of VASP are currently Prof. Georg Kresse, Martijn Marsmann and group of Prof. Georg Kresse. VASP is an extremely well tested, robust, and proven program for the calculation based on local and semi-local density functional theory.

From academia to industrial research

Full integration in the MedeA platform with a graphical user interface and proven default values, combined with support and training turn VASP into MedeA-VASP: Faster learning and progress in pace with current industrial demands.

                                         


   

  See what's new with

           VASP 5.4 

VASP 5.4 incorporates many improvements and adds new functionality to VASP 5.3, most importantly a new set of potentials with more accurate description for unoccupied states. This improves the calculation of optical spectra and GW calculations. Refined van-der-Waals corrections and the VASPsol solvation model bring calculated properties closer to experiment. And last but not least, VASP 5.4 marks the start of GPU support for the core part of VASP. VASP 5.4 is fully integrated in the MedeA  platform with a graphical user interface and tested default values.

 

 

Novel properties

  • Response functions including piezoelectric tensors Born effective charges
  • Optical spectra, i.e. dielectric functions, refractive index and optical absorption as a function of frequency
  • VASPsol salvation model 
  • GPU support

Computational characteristics

  • Plane-wave based electronic structure method for periodic structures
  • All-electron method with projector augmented wave (PAW) potentials
  • Density functional theory (DFT) with local (LDA) and gradient-corrected (GGA) semi-local functionals
  • Hybrid functionals; screened exchange, Hartree- Fock
  • GW 
  • Linear response
  • Forcefield based description of Van der Waals interactions by the DFT-D3 approach of S. Grimme and the Tkatchenko-Scheffler approach making use of the ab-initio charge density
  • Van der Waals density functionals (vdW-DF, vdW-DF2 and optimizations thereof) for the approximate inclusion of dispersive interactions from first principles without empirical parameters
  • Support for MetaGGA (revTPSS, TPSS, M06-L) additionally making use of the kinetic energy density for more accurate energies and structures
  • Modified Becke-Johnson metaGGA for electronic properties and band gaps with accuracies comparable to hybrid functionals and GW with reduced computational effort

Properties from VASP 5.4:

  • Total electronic energy of any 3D periodic arrangement of atoms
  • Forces on atoms
  • Pressure and stress tensors
  • Total magnetic moment
  • Equilibrium lattice parameters and atomic positions as obtained from energy minimization
  • Energy band structure; accurate band gaps, dopant levels, and band offsets based on hybrid functionals 
  • Total and partial (atom and orbital momentum projected) electronic density of states
  • Electronic charge density and corresponding electrostatic potentials
  • Work functions
  • Spin densities
  • Magnetic moments
  • Response functions including piezoelectric tensors
  • Born effective charges
  • Optical spectra, i.e. dielectric functions, refractive index and optical absorption as a function of frequency
  • Electric field gradients at nuclei positions
  • NMR chemical shifts
  • Hyperfine parameters describing the interaction of nuclear spins with electronic spin densities

Computational characteristics:

  • Plane-wave based electronic structure method for periodic structures
  • All-electron method with projector augmented wave (PAW) potentials
  • Density functional theory (DFT) with local (LDA) and gradient-corrected (GGA) semi-local functionals: LDA, AM05, PBEsol, PBE, rPBE, BLYP
  • Hybrid functionals: HSE06, PBE0, B3LYP
  • Screened exchange, Hartree-Fock
  • GW method
  • Linear response
  • Forcefield based description of Van der Waals interactions by the DFT-D3 approach of S. Grimme and the Tkatchenko-Scheffler approach making use of the ab-initio charge density
  • Van der Waals density functionals (vdW-DF, vdW-DF2 and optimizations thereof) for the approximate inclusion of dispersive interactions from first principles without empirical parameters
  • Support for MetaGGA (revTPSS, TPSS, M06-L) additionally making use of the kinetic energy density for more accurate energies and structures
  • Modified Becke-Johnson metaGGA for electronic properties and band gaps with accuracies comparable to hybrid functionals and GW with reduced computational effort

Other required MedeA  modules

  • Core MedeA  environment 
  • ​VASP graphical user interface 
  • JobServer and TaskServers

Full Integration

Hybrid calculations can be very time consuming. MedeA intelligently expands the convergence region so as to minimize the computational time. Combining the DFT and hybrid calculations in one job creates optimized starting conditions and faster convergence for the hybrid component.

The JobServer/TaskServer architecture allows for efficient storage and deployment of temporary files and lets you focus on the science. MedeA® takes care in a transparent way of the important computational details like matching k-meshes and setting adequate VASP parameters.

Tested and Evaluated

With all the combinations of new compilation options it is paramount to ensure that your calculations do not produce erroneous results due to overambitious optimization settings or incorrect compiler flags. 

Our VASP executables are thoroughly tested in house and our growing family of customers deploy them for an expanding range of applications. The set of Windows and Linux executables allows the mix and match of architectures, you can run more time consuming calculations and bigger systems on Linux clusters, confident that the results will be consistent with calculations executed on your laptop. No need to redo calculations just to get comparable energies.

 

 

Download the MedeA® VASP 5.4 Datasheet: