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Quantum Espresso v6.3

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@pietrodelugas pietrodelugas released this 05 Jul 10:52
· 10361 commits to master since this release
qe-6.3
7357cdb

New in 6.3 version:

  • New implementation, using a more robust algorithm for the Wigner-Size construction in EPW.
    (Samuel Ponce and Carla Verdi)

  • New application for optical spectra computation using optimized basis sets
    (Paolo Umari, Nicola Marzari and Giovanni Prandini).

  • Improved interface between TDDFPT and Environ using plugins( Oliviero Andreussi)

  • Improved FFT threading (Ye Luo, Argonne)

  • EXX: ACE can be projected on arbitrary number of orbitals
    Slight change in SCF convergence with ACE (dexx) properly
    accounting for difference between 2*<new|V(old)|new>
    and <new|V(old)|new> + <old|V(new)|old> (see "fock3" term)
    SCDM and localized exchange is now compatible with ecutfock
    Localized exchange can deal with virtual orbitals (empty bands)
    (Ivan Carnimeo)

  • Spin-polarized X3LYP (experimental)

  • EPW: Electronic transport (Boltzmann transport equation)
    Iterative Boltzmann transport equation (experimental)
    Improved way to compute Wigner-Seitz vectors
    Cumulant treatement (model)
    Possible screening
    Support for exclude bands
    Calculation of velocity beyond the local approximation (experimental)

Problems fixed in 6.3 version:

  • Stress with hybrid functionals and Gamma point was grossly wrong
    (5ed1486)

  • EPW: Velocity in the dipole approximation was unstable because of
    G-vector ordering.

  • Real-space augmentation functions were crashing with -nt N option

  • Calculation of ELF wasn't always working due to a bad usage of FFT
    descriptors - noticed by Enrique Zanardi Maffiotte (commit a86fb75)

  • Workaround for gfortran bug in FoX (commit 5b36b69) and for pgi+openmp
    bug (f43e72c)

  • Reading of starting wavefunctions from file, including restart case,
    wasn't always working as expected. This might be at the origin of
    mysterious "davcio errors" (April 18, 2018)

  • Parameters for electric fields were not saved to the new XML file, thus
    breaking some forms of postprocessing (noticed by Thomas Brumme and
    Giovanni Cantele, fixed April 18, 2018)

  • Bug in reading (with FoX) the augmentation part of pseudopotentials in
    upf v.2 format. The bug shows up only for PPs generated using David
    Vanderbilt's code, yielding a mysterious message "Error in scalartorealdp
    Too few elements found" (March 20, 2018)

  • LDA+U for spin-orbit (kind=1) was crashing for one k-point, trying to read
    data not previously saved (noticed by Christof Wolf, Feb 8, 2018)

  • ibrav =-13 wasn't documented and did not recognize the correct parameter
    cosBC (noticed by Jose' Conesa, Jan 26, 2018)

  • Yet another problem with the final scf step in a vc-relax calculation: if
    restarted from an interrupted calculation, the final step was trying to
    read the charge density with a different number of G-vectors (Jan 23, 2018)

  • CP with LDA+U: the choice of the LDA+U manifolds from atomic wavefunctions
    was sometimes not working properly due to a missing check (Jan 22, 2018)

  • pw2bgw.x fixed, courtesy G. Samsonidze (Jan.16, 2018)

  • Band parallelization was broken in one of the last commits
    just before v.6.2.1 (Dec.23, 2017)

  • TDDFPT in "lr_addus_dvpsi.f90" had a bug for systems with USPP
    and more than 2 atoms (Dec.22, 2017) (Oleksandr Motornyi,
    Michele Raynaud, Iurii Timrov, Nathalie Vast, Andrea Dal Corso)

  • Phonons with images wasn't working in v.6.2.1 with old PP files
    containing "&" in the header section (Dec.20, 2017)

  • PWscf in "manypw" mode wasn't working due to a bad IF (Dec.12, 2017)

Incompatible changes in 6.3 version:

  • EPW: Removal of q-point paralelization (not very used and generated large code
    duplication) ==> removal of the parallel_k and parallel_q input variables.

  • various subroutines computing gradients and similar quantities using FFTs
    have been harmonized and collected into Modules/gradutils.f90

  • subroutine "ggen" split into two subroutines: "ggen" takes care of
    G-vectors for the FFT grid only, "ggens" for the subgrid only

  • FFT interfaces fwfft, invfft now accept only 'Rho', 'Wave', 'tgWave'.
    Together with FFT descriptor, these options cover all cases.

  • Structure for 'custom' FFT (exx_fft) deleted from exact exchange code,
    FFT descriptor dfftt and a few variables used instead
    (a different exx_fft structure is still present in GWW)

  • FFT indices nl, nlm, nls, nlsm, moved from their previous location
    (gvect, gvecs) into FFT descriptors (dfft* structures)

  • Development moved to GitLab

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