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Quantum Espresso 6.5

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@pietrodelugas pietrodelugas released this 09 Dec 13:27
· 8396 commits to master since this release
qe-6.5
ad8e3d9

New in 6.5:

  • For non-local functionals of the vdW-DF and rVV10 families the kernel is
    now calculated on-the-fly rather than read from file. Thus, the kernel
    files vdW_kernel_table and rVV10_kernel_table are no longer needed for
    calculations and the kernel generation programs generate_vdW_kernel_table.x
    and generate_rVV10_kernel_table.x have been removed. The on-the-fly vdW-DF
    kernel calculation does not take long, e.g. ~100 seconds on a single Intel
    Xeon 2.20GHz core and ~12 seconds on 8 cores (Intel 2018 compilers); the
    rVV10 kernel computes in seconds. Detailed information is available in the
    git log commit notes. This work was performed by T. Thonhauser and is
    supported by NSF Grant No. 1712425.
  • turbo_eels code of TDDFPT module now works with ultrasoft pseudopotentials
    and spin-orbit coupling together (Oleksandr Motornyi, Andrea Dal Corso,
    Nathalie Vast). lr_sm1_psi.f90 of LR_Modules is rewritten and simplified.
  • Stochastic-velocity rescaling as a new thermostat for constant-cell MD as
    implemented in dynamics_module (Leonid Kahle, Ngoc Linh Nguyen)

Known problems in 6.5 branch:

  • The phonon code in the noncolinear case with the "domag" option does
    not work properly: there is a problem with time reversal symmmetry.
    Such calculation is currently disabled until a fix is found.

Problems fixed in 6.5:

  • at2celldm wasn't properly converting vectors into celldm parameters
    in the ibtrav=91 case (Tone)

  • PP: plot_num=1 wasn't working any longer as expected due to forgotten
    local potential term (noticed by Manoar Hossain, NISER)

  • DOS calculation wasn't honoring "bz_sum='smearing'" if the nscf
    calculation was performed with tetrahedra, contrary to what stated
    in the documentation (noticed by Mohammedreza Hosseini, Modares Univ.)

  • Time reversal symmetry in tetrahedron routine incorrectly detected
    after a restart in phonon (reported by T. Tadano)

  • pp.x with plot_num=11 in spin-polarized case was issuing a segmentation
    fault error (noticed by Mauricio Chagas da Silva)

  • pp.x with plot_num=17 in spin-polarized case was issuing a bogus
    error (noticed by Shoaib Muhammad, Sungkyunkwan U.)

  • vc-relax with cell_dofree='z' wasn't working exactly as expected
    (noticed by Daniel Marchand, fixed by Lorenzo Paulatto)

  • Incorrect link to wannier90 package (thanks to Nikolas Garofil)

  • 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.

  • Option rescale-T and reduce-T now update the target temperature based on
    the previous target temperature, not based on instantaneous temperature
    as before.

Incompatible changes in 6.5 :

  • ibrav=-13 crystal axis converted to a more standard orientation.
    Atomic positions in crystal axis for the previous convention can
    be converted by applying the transformation (x,y,z) => (y,-x,z)
  • Initialization has been reorganized, so some initialization routines
    do not perform exactly the same operations as before - should have no
    consequences for codes calling "read_file" to start the calculation,
    but codes separately calling initialization routines may be affected
  • fractional translations "ftau" in FFT grid units no longer existing as
    global variables: replaced by "ft", in crystal axis, computed locally
    where needed (in real-space symmetrization only)
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