Fixed in 7.6 version:
- Stress for meta-GGA functionals was broken (Marc Slot, Pietro Delugas)
- pw2wannier90: Fix gamma_only bug in write_plot (Jae-Mo Lihm)
- Improved performance ph.x of initialization for USPP and PAW cases in CPUs
- Improved performance for computations of effective charges in ph.x in the USPP, PAW cases.
- Calculation of Raman coefficients with second-order response was broken
since v.7.4.1 - Bug in ELF normalization for nspin=1 (courtesy Nicolas F. Barrera)
- Phonon bug for GPU + 1 k-point + finite wave-vector (courtesy A. Dal Corso)
- Bug in TDDFPT codes when restart is used (courtesy Ermanno Botti)
Incompatible changes in 7.6 version:
- Removed the option to compile PW with the pre-processor flag
__SPIN_BALANCE (T. Thonhauser) - cmake flags and options for activate and selecting GPU offload options have been changes (see wiki)
New in 7.6 version:
- NLCC for norm-conserving with mega-GGA functionals (Marc Slot, Pietro Delugas)
- Use of ONCVPP for R2SCAN with model atomic kinetic energy density (Marc Slot)
- Support for out of build directory with autoconf (Tommaso Gorni)
- vdW-DF3-mc, van der Waals density functional for molecular crystals
[T. Jenkins, K. Berland, and T. Thonhauser, Phys. Rev. B 112, 235121 (2025)] - Symmetry and the nonlocal pseudopotential contribution added to PP/epsilon
for eps_calc, now allowing USPP/PAW pseudos. Calculations that previously
used nonlocal pseudopotentials (ex: ONCVs) may yield different (more
accurate) numerical results - Expose BEEF vdW functional using LibXC, named BEEF_LXC (A. Fonari).
- Performance optimization and GPU porting of lr_addusddens (Giannis Savva)