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Quantum ESPRESSO v.6.8
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@pietrodelugas pietrodelugas released this 19 Jul 12:36
· 3960 commits to master since this release
qe-6.8
03a7fa6

Known problems in 6.8 version:

  • electron-phonon calculation in the non-colinear/spinorbit case is broken
  • some obscure problem still affects variable-cell with hybrid functionals

New in 6.8 version:

  • Grand-Canonical SCF (J. Chem. Phys. 146, 114101 (2017)) for constant-mu
    method is implemented by S. Nishihara and S. Hagiwara. [arXiv:2012.10090]
  • Calculation of spin-current matrix elements (Phys. Rev. B 99, 235113)
    for spin Hall conductivity using Wannier interpolation, in pw2wannier.x
    (Minsu Ghim, Seoul National U.)
  • GWL iterative Www method from JCTC 15 (6) 3710, 2019: Joshua Elliot
    (U. Manchester), N. Colonna, M. Marsili, N. Marzari, P. Umari
  • Many-Body Dispersion (MBD) correction: Szabolcs Goger (U. Luxembourg),
    Hsin-Yu Ko (Cornell), et al.
  • Support for GPU via CUDA Fortran brought to the main repository
  • Calculation of DORI and of ELF for nspin=2 (Dong Yang, Qin Liu, JSG)
  • Interface for BerkeleyGW extended to hybrid and meta-GGA functionals:
    Fangzhou Zhao (Berkeley)
  • Implementation of the turboMagnon code in TDDFPT [EPJB 91, 249 (2018)]
    (T. Gorni, O. Baseggio, I. Timrov, P. Delugas, S. Baroni)
  • EPW:
    (1) Hall mobility and Hall factor.
    (2) Isotropic linearized Eliashberg equation to get Tc
    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 6.8 version:

  • Fictitious charge particle (FCP) works again. [arXiv:2012.10090]
  • Bugfix in HP: the hp.x calculation was not stopping smoothly when
    "perturb_only_atom" was used (this bug is not present in earlier
    versions, i.e. <6.7)
  • Phonon restart was broken in some cases due to bad occupations
    written to xml file
  • ELF with nspin=2 was not correct (noticed by Dong Yang, JSG)
  • "cube" file with data interpolated by B-splines was not correct
    (fixed by Satomichi Nisihara)
  • Dumb and horrible bug in PAW relativistic calculations (QE 6.7 only):
    a bad tag name was searched for in PP, leading to a small but non
    negligible error. Noticed by Minkyu Park (Univ. of Ulsan, Rep. of Korea).
    Also fixed a "wrong offset" error that could occur in DFT+U for some
    relativistic PP files (found in a report by Ignacio Martin Alliati)
  • Solution to the long-standing problem of non-monotonic N(E) in
    Methfessel-Paxton and Marzari-Vanderbilt smearing, occasionally resulting
    in an incorrect choice of the Fermi energy (Flaviano José dos Santos, EPFL).
    Results, in particular for the Fermi energy, may change a little bit, but
    either they are the same or are systematically improved wrt previous ones.
  • There was a missing 2pi/a factor in the case of loto_2d = .true.. Found
    and explained in M. Royo and M. Stengel, https://arxiv.org/abs/2012.07961.
  • The rho => 0 limit of spin-polarized BEEF XC energy was not correct,
    leading to funny total energy numbers and problems in structural optimization
    (fixed by Gabriel S. Gusmão, Georgia Tech)
  • In some cases the new xml code of v.6.7 wrote UPF files that could not be read
    because they contained too long lines (noticed by Felix Goudreault, U. Montreal)
  • Bug in variable-cell hybrid DFT fixed: it was broken since v.6.5.
  • Small random errors in some XC spin-polarized functionals in OMP execution
  • The new fit introduced in v.6.7 of ev.x wasn't always working as expected
  • alpha2f.x wasn't reading the input any longer in v.6.7
    (noticed by Rico Pratama, Chungbuk Nat.U. Cheongju, Rep. of Korea)
  • turboLanczos with hybrids + (d0psi_rs=.true.) + (ipol/=4) was crashing
  • Restart for DFT+U+V was not working
  • Restart for "Force theorem" was not working properly and gave wrong results
  • ld1.x may crash while writing UPF files due to unallocated r and rab arrays
    (noticed and fixed by Hitoshi Mori)

Incompatible changes in 6.8 version:

  • lfcpopt & lfcpdyn are replaced by lfcp. Only static optimization of the
    Fermi energy works. Currently, molecular dynamics with FCP does not work.
  • Exchange-correlation code (vdW excepted) moved to XClib/
  • Much more pseudopotential-related code re-organized and moved to upflib/
    Variables ofsbeta ("offset of beta functions") and indv_ijkb0 merged
    Now only ofsbeta is used
  • Code computing [H,x] commutator moved from LR_Modules/ to PW/src/ and
    disentangled from linear-response variables - now is used in PP/ as well
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