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Difference between revisions of "Category:VASP6"

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Features that are scheduled for release with VASP.6 include
Features that are scheduled for release with VASP.6 include
* [[:Hybrid openMPI/openMP parallelization|Hybrid OpenMP and MPI paralellization]]
* [[:Hybrid MPI/OpenMP parallelization|Hybrid MPI/OpenMP paralellization]]
* OpenACC to support GPUs
* OpenACC to support GPUs

Revision as of 11:04, 12 February 2021

Features that are likely to be released and already documented are enumerated below. However, it needs to be understood that some features that are listed below might not become available in the first release of VASP.6, though, they likely to become available on the long run.

Features that are scheduled for release with VASP.6 include

  • OpenACC to support GPUs
  • Time evolution code to quickly determine frequency dependent response functions for DFT
  • Adaptively compressed exchange (speeds up Davidson algorithm by factor 2-3 for hybrid functionals)
  • Finite temperature RPA
  • Constrained RPA to obtained screened U
  • HDF5 file support (under development, not released)
  • Interpolated phonon dispersion relation (at arbitrary q-points) (under development, not released)
  • Electron-phonon coupling using Wannier interpolation (under development, not released)
  • Dielectric-dependent hybrid functionals in which the mixing parameters of Fock exchange are fully nonempirical and determined from the dielectric function, see LMODELHF
  • SCAN + rvv10 support
  • libxc support for gradient corrected functionals
  • Improved and unified error handling
  • Numerous bug fixes