Quantum Espresso Release 6.2.0

Known problems in 6.2 version:

  • New format for charge density no longer allows to perform a non-scf calculation with k-points starting from a scf calculation at Gamma

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

  • Unscreened hybrid vdW-DF (JCP 146, 234106 (2017), contributed by Per Hyldgaard and Jeff Neaton

Fixed in 6.2 version

  • DFPT with constrained magnetization for insulators wasn't working (r13915)

  • virtual.x was linking a duplicate obsolete "pseudo" module, leading to "unrecognized dft" error (fix provided by Stefano Dal Forno, r13910)

  • NEB + EXX works again (r13851)

  • Under some circumstances (k-points, reduced ecutfock, other unclear reasons), EXX with reduced cutoff wasn't giving accurate results, due to a mismatch between the ordering of G-vectors in the original FFT grid and in the grid for ecutfock. Also fixed: incorrect indices of -G (used in Gamma-only case) when nr1 /= nr2 (r13833)

  • Variable-cell glitches: with EXX, G-vectors used in the FFT of 1/|r-r'| should be rescaled as well (courtesy Satomichi Nisihara) (r13817); with tetrahedra, deallocation must be done only at the end (r13932).

  • Bug in DFPT with tetrahedra and in "fermisurfer", plus some extensions to el-ph with tetrahedra (Mitsuaki Kawamura) (r13806).

  • EXX with k-points and pool parallelization was occasionally crashing due to questionable custom FFT grid initialization (r13728+r13835)

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

  • __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/
  • MAJOR restructuring of parallel FFTs, affecting ordering of real-space arrays
  • 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 IMPORTANT NOTICE 3: the new format uses FoX instead of iotk
  • 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".