[QE-users] Quantum ESPRESSO v.6.4.1

[Paolo Giannozzi]

Quantum ESPRESSO version 6.4.1 is available for download from GitHub (see
https://github.com/QEF/q-e/releases/tag/qe-6.4.1) and GitLab.
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)

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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