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:
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.