Quantum Espresso v5.2.0

Incompatible changes in 5.2.0 version:

  • various "gather" and "scatter" routines removes and replaced by two interface routines gather_grid, scatter_grid, valid for all FFT grids and for both real and complex arrays; realspace_grid_init_custom and realspace_grids_init merged into realspace_grid_init, for each grid
  • __STD_F95 preprocessing option removed: all compilers that do not allow allocatable arrays in derived types are no longer supported

New in 5.2.0 version:

  • Goedecker-Hutter-Teter pseudopotentials directy supported in analytical form (courtesy of Sebastiano Caravati)
  • PW: Hybrid functionals with reduced cutoff for Vx\psi should now work also with k-points and for stress calculation
  • PW: real-space treatment of augmentation charges in USPP and PAW can be used in (fixed-cell) structural relaxation as well
  • PW: speedup of USPP with full G-space treatment of augmentation charges
  • PW: Hybrid functionals for USPP now working

Fixed in 5.2.0 version:

  • PP: projwfc.x wasn't working any longer for noncolinear case without spin-orbit in 5.1.x versions
  • PW: ordering of beta functions incorrect in USPP + hybrid functionals.
  • PW: floating-point error could occur in rVV10 functional