QUANTUM ESPRESSO v.7.2 release notes
New in 7.2 version:
- Oxidation-state constrained DFT [Ku and Sit, JCTC 15, 4781 (2019)]
- Self-consistent calculation with a two-chemical potential approach by G. Marini, M. Calandra [Phys. Rev. B 104, 144103(2021)]
- Polaron localization with semi-local functionals via correction of self-interaction (S. Falletta, A. Pasquarello):
- GPU-accelerated phonon code (CINECA Team)
- First steps towards GPU acceleration for AMD and Intel via OpenMP
- More CUDA Fortran code removed and replaced by ACC (Ivan Carnimeo)
- EPW v.5.7.(1) Polaron:
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 7.2 version:
Fixed in 7.2 version:
- Mysterious MPI errors in "custom" parallel diagonalization produced on some MPI libraries by the destruction of nonexistent communicators
- v.7.1 of CP for GPU was not working for pseudopotentials with nonlinear core correction
- in v.7.0 and 7.1 of pw.x the calculation of forces under a macroscopic electric field in parallel execution was crashing due to a misspelling
- pw.x was not able to read J0 using the new Hubbard input syntax, and it was not printing the correct manifolds in the output when two Hubbard channels per atomic type are used
- hp.x was not checking the compatibility of the q-mesh and FFT mesh)
- ppacf.x was not working any longer in parallel in v7.1
- neb.x was unable to read the HUBBARD card from input since v7.1
- r2r4 coefficient for Ba in DFT-D3 was incorrect since the original release in v.6.2.1 (noticed by Valid Askarpour)
- Fully-relativistic PPs generated with QE versions 6.7 to 7.1 may contain an incorrect "PP_AEWFC_rel" tag instead of the correct one, "PP_AEWFC_REL" (noticed by Andrea Dal Corso)
- Non-magnetic spin-orbit calculations could, in some rare cases, produce NaN's in the energy (noticed by Andrea Dal Corso)
- CP wasn't honoring "exx_fraction" in v.7.1 (fixed by Hsin-Yu Ko)
- QEHeat and KCW were not working if compiled for GPU
- SCF failure to converge wasn't always exiting with a non-zero code since v7.0 (fixed by A. Fonari)