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Quantum ESPRESSO v. 6.7

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@pietrodelugas 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