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Quantum Espresso v6.2-beta

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@pietrodelugas pietrodelugas released this 31 Aug 15:58
· 346 commits to master since this release
v6.2-beta
62e31bb

New in 6.2 version:

  • SCAN functional with libxc v.3; bands with meta-GGA can be computed
    (Davide Ceresoli)

  • EXX with localization (experimental)

  • Stress calculation is enabled in ESM
    “starting_charge” option added to SYSTEM namelist

Fixed in 6.2 version

  • ESM energy and forces for 'bc2' case and nonzero esm_efield were not
    correct (r13727). Also: problem with restart in NEB with ESM fixed

  • EXX with k-points and pool parallelization was occasionally crashing
    due to questionable custom FFT grid initialization (r13728)

  • __USE_3D_FFT was broken since v.6.0 (r13700, r13706)

  • Some constants in the definition of PBE functionals were truncated to
    6 significant digits. While not a bug, this could lead to tiny differences
    with respect to previous results and other XC implementations (r13592)

  • Examples for magnetic anisotropy with force theorem were not properly
    updated (r13534)

  • Orthogonalization of Hubbard manifold in LDA+U with non-default values
    of U_projection_type was not properly done in v.6.0 and 6.1 (r13529)
    Thanks to Andrea Ferretti and Mike Atambo for fixing this.

  • Bug in parallel FFT when task groups are used and the number of XY planes
    is not a multiple of the number of MPI tasks and of task groups (r13489)

  • Born effective charges with "Zeu" method were not correctly computed
    when both GGA and core corrections were present (r13474 and r13481).
    Thanks to Vineet Kumar Pandey for reporting the problem.

  • reset_grid wasn't resetting grid properly if k1,k2,k3=0. Thanks to
    Giuliana Barbarino (r13462)

  • EXX in noncolinear/spin-orbit case wasn't correct (r13453)

  • Fixed a small bug in two subroutines only called by Environ (r13451)

  • Out-of-bounds error in hybrid functionals with LSDA, Gamma tricks and
    2 pools (r13448)

  • EPW: in v.6.1 there was a mismatch between symmetry operations in PW
    and in EPW. It affected results of v.6.1 only in the presence of
    fractional translations incommensurate with the FFT grid. (r13443)

  • FFTXlib: the case in which the smooth and dense grids have the same FFT
    dimensions along x and y but different along z was incorrectly treated,
    leading to strange error messages. (r13439 and r13445)

  • There was a small inconsistency in the vdW-DF kernel generating routine
    "generate_vdW_kernel_table.f90", not affecting in any significant way
    the results. It is anyway recommended to re-generate the kernel file.
    Thanks to C.Y. Ren for noticing this. (r13438)

Incompatible changes in 6.2 version:

  • MAJOR restructuring of the distribution:
    • diagonalizers moved to KS_Solvers/
    • general utility modules moved to UtilsXlib
  • Restructuring of C routines, introduction of ISO_C_BINDING:
    • memstat moved to module wrappers
    • f_wall and f_tcpu, in module mytime, replace previous fortran wrappers
      for cclock and scnds, respectively. The latter remain as C functions.
    • fft_defs.h and related configure and makedep stuff deleted
  • module pwcom no longer contains modules gvect, gvecs, references to
    some variables in modules constants, cell_base
  • The new xml format with schema is now the default. Use configure option
    "--disable-xml", or add -D__OLDXML to MANUAL_FLAGS in make.inc, to revert
    to the old xml format. IMPORTANT NOTICE: the format is incompatibile both
    with the "old" format and with the previous "new" one: files may be in
    different locations with different names and contain different data.
    IMPORTANT NOTICE 2: the "collected" format is now the default
  • Hybrid functionals: ACE is now the default for scf calculations (it wasn't
    in 6.1 contrary to what previously stated in this file); it is disabled
    for TD-DFPT. See variable "use_ace".
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