Quantum ESPRESSO v. 6.7
pietrodelugas
released this
02 Dec 07:24
·
6325 commits
to master
since this release
New in 6.7 version:
- Support for CMake (F. Ficarelli and D. Cesarini, CINECA, with help from
Ye Luo, P. Delugas, S. Gsaenger) - In vc-relax with Hubbard corrections, the final SCF calculation is done by
reading atomic occupations from file produced during the vc-relax
(rather then recomputing them from scratch). - EPW:
(1) ZG package to generate special displacements for first-principles non-perturbative calculations
at finite temperatures [Marios Zacharias and Feliciano Giustino, Phys. Rev. Research 2, 013357, (2020)].
(2) Plotting of Fermi surface.
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].
Fixed in 6.7 version:
- Some linkers yield "missing references to ddot_" in libbeef
- FFT test in FFTXlib was not always compiling
- angle1, angle2, starting_magnetization incorrectly written to xml file
- Bug in Hubbard forces and stress for bands parallelization (when nproc_pool>nbnd)
- Bug in DFT+U+V when starting_ns_eigenvalue is used (courtesy of M. Cococcioni)
- Crash in the calculation of Z* with ultrasoft PP when the number of bands
is larger than the number of occupied bands (thanks to Sasha Fonari) - Crash in matdyn.x when ibrav=0 (thanks to Sasha Fonari)
- Some postprocessing cases not working properly with k-point parallelization
- Ensemble dynamics in CP was broken in v.6.6 (not in previous versions)
Incompatible changes in 6.7 version:
- FoX no longer used to read and write pseudopotential files
- iotk no longer used to read and write any file
- Developer manual moved to the Wiki