Quantum ESPRESSO v.7.1 release notes

New in 7.1 version:

• DFT+RISM (1D, 3D, Laue) by S. Nishihara & M. Otani [Phys. Rev. B 96, 115429 (2017)].
• Improved, streamlined and extended porting to NVidia GPUs
• KCW package for Koopmans-compliant functionals in a Wannier representation:
  • https://journals.aps.org/prx/abstract/10.1103/PhysRevX.8.021051
  • https://arxiv.org/abs/2202.08155
  • https://arxiv.org/abs/2202.08155
  Developed and maintained by N. Colonna, R. de Gennaro, E. Linscott
• If no explicit parallelization options -nk, -nt, -nd are provided, pw.x will figure out suitable values for optimal, or at least, not too bad, parallelization
• EPW v.5.5. For the full list of new features, bug fixes, and changes leading to backward incompatibility issues, please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].

Incompatible changes in 7.1 version:

• Source files previously found in FFTXLIB/ moved to FFTXLIB/src/
• gen_us_dj, gen_us_dj moved to upflib/ and into module uspp_init
• DFT+Hubbard codes have new input syntax (check Doc/Hubbard_input.pdf)

Fixed in 7.1 version:

• Berry phases could in some cases be off by a factor eR/V. Present since v.6.6 (noticed by S. Spreafico, fixed by R. Cohen)
• `divide_class_so` routine could yield the wrong irreducible representations classification in the D3_h group (G.J. Ferreira, A. Dal Corso)
• XSPECTRA gave incorrect results with k-point parallelization, since at least v. 6.6, due to missing broadcast of recomputed Fermi energy (found and fixed by Fanchan Meng, Brookhaven)
• Bugfix in DFPT+U with PAW pseudos and when fildvscf/=''
• Makov-Payne correction wasn't working with ibrav=0 and cubic cell (A. Fonari)
• Card ADDITIONAL_KPOINTS wasn't working as expected (Prasenjit Ghosh)
• Subtle bug in G-vector ordering, usually triggered by almost-but-not-quite symmetric primitive lattice vectors, was affecting k=0 calculations (not CP) since v.6.0. The ultimate fix would require to change routine hpsort_eps; the current workaround consists in not recomputing k+G indices if k=0.
• In CMake GPU builds, one routine fftx_threed2oned_gpu was not compiled with a proper GPU compiler option and caused failure in GGA-noncolin calculations.
• CP with Hubbard U was crashing also when reading the xml file (v.7.0)
• Bugfix in turboMagnon for k point grids that have Gamma or points at the Brillouin zone edge (the weights were not correct)
• Libxc (5.2.x) linking failure when using CMake.