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@pietrodelugas pietrodelugas released this Apr 8, 2019 · 5452 commits to master since this release

Available fixes for 6.4.1 (May 10 2019)

The diff file backports-6.4.1.diff contains the fixes described below. Copy the file to the top directory of Quantum ESPRESSO and type the command

patch -p1 --merge < backports-6.4.1.git-diff 
  • bad link to wannier90
  • variable-cell optimization with cell_dofree='z' wasn't working as expected
  • error in pp.x with num_plot=17 and spin polarization
  • Bug in spin-polarized meta-GGA (noticed by Shoaib Muhammad,
    Sungkyunkwan U.)
  • Unphysical fractional translations (tau/n with n/=2,3,4,6) were not
    explicitly discarded, thus leading in unfortunate cases to strange
    values for FFT factors and grids. Also: if "nosym" is true, inversion
    symmetry flag (invsym) and info on FFT factors (fft_fact) must also
    be reset (problem spotted by Thomas Brumme, Leipzig)
  • PPACF wasn't working any longer in v.6.4 and 6.4.1 for nspin=2 and
    for hybrid functionals (fixed by Yang Jiao, Chalmers)
  • option "write_unkg" of pw2wannier90.f90 wasn't working as expected
  • Input parameters (for restarting DFPT+U calculations) read_dns_bare
    and d2ns_type were missing in the PH input namelist, and moreover
    they were not broadcasted.

New in 6.4.1 branch :

  • A warning is issued if the lattice parameter seems to be a conversion
    factor instead of a true lattice parameter. Conversion should be achieved
    with the appropriate options, not with dirty tricks. In the future this
    will no longer be allowed
  • A warning is issued if ibrav=0 is used for systems having symmetry. If not
    properly done this may lead to strange problems with symmetry detection
    and symmetrization. Lattice information should be used if available.

Problems fixed in 6.4.1 branch :

  • Two bugs fixed in HP: 1) the code was not working correctly when fractional
    translations were present, 2) there was a bug in the case when either there
    is only one k point, or when k pools are used and some of the pools have
    only one k point.
  • Restart of ph.x with 2D boundary conditions has been fixed (see gitlab
    issue #102)
  • XML file correctly written if tetrahedra are used (see gitlab issue #103)
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