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Quantum ESPRESSO v.7.0

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@pietrodelugas pietrodelugas released this 21 Dec 22:55
· 3119 commits to master since this release
qe-7.0
bcbb978

New in 7.0 version:

  • GPU support for PWscf and CP significantly extended
  • RMM-DIIS for CPU (S. Nisihara) and GPU (E. de Paoli, P. Delugas)
  • DFT-D3: MPI parallelization and GPU acceleration with OpenACC
  • projwfc.x can be used to compute the PDOS in a local basis (I. Timrov)
  • Charge self-consistent DFT+DMFT calculations with the TRIQS software package
    via Wannier90 (S. Beck, CCQ Flatiron Institute)
  • EPW:
    (1) Addition of spectral decomposition capability in the transport module
    (2) Support for the frmsf file format of FermiSurfer
    (3) The cumulant module updated
    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 7.0 version:

  • Possible out-of-bound error (gfortran only) could crash DFT+U
  • incorrect exx factor multiplication in the gga term of polarized cx0
    functional (v.6.8 only)
  • Some build problems occurring under special circumstances
  • Some PP files were not correctly read since v.6.7
  • DFT-D3 with dftd3_version=4 or 6 could produce NaN's in parallel runs
    due to missing zero initialization of some work arrays
  • Ensemble-DFT in CP ("cg") wasn't working any longer for norm-conserving PPs
  • In DFT+U (lda_plus_u_kind = 0 and 1) the pw.x code was printing the squared
    eigenvectors instead of simply eigenvectors. Now it prints the
    eigenvectors (consistent with lda_plus_u_kind = 2).
  • plotband.x wasn't correctly plotting the bands, under some not-so-special
    circumstances
  • CP with DFT+U could crash when writing the xml file (since v.6.6)
  • Restart of electron-phonon calculations was not working due to a missing
    tag (thanks to Miguel Marques for reporting this)
  • atomic: the exchange of two lines in import_upf.f90 had broken PAW tests
    since v.6.5 (thanks to Chiara Biz for reporting, to AdC for fixing)
  • Calculation of ELF for spin-unpolarized cases was grossly wrong in v.6.8
  • Changes to the i-Pi interface to adapt it to usage with ASE had broken
    the original functionality

Incompatible changes in 7.0 version:

  • Changes to Makefiles and to file "make.inc" (they must be regenerated)
  • clib/ deleted, files clib/*.c moved to UtilXlib/ or to Modules/
  • Some reshuffling of variables for noncollinear and spin-orbit calculations
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