Category:VASP6

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

• Combining MPI and OpenMP

• OpenACC to support GPUs

• X-ray adsorption spectroscopy (XAS)

• 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)

• Cubic scaling RPA and GW, including forces for insulating systems (relaxation, MD and phonons are internally supported)

• Finite temperature RPA

• Constrained RPA to obtained screened U

• Laplace transformed and stochastic MP2 (suitable for large systems)

• HDF5 file support

• Interpolated phonon dispersion relation (at arbitrary q-points)

• Electron-phonon coupling using stochastic displacements of atoms

• 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 GGA and meta-GGA functionals

• Improved and unified error handling

• Numerous bug fixes