Quantum Espresso 6.2.1

New in 6.2.1 version:

• Spin-polarized SCAN meta-GGA; spin-unpolarized stress for meta-GGA
  (Hsin-Yu Ho and Marcos Calegari Andrade)

• Interface with Grimme's DFT-D3, as repackaged by Bálint Aradi
  (Miha Gunde and Layla Martins-Samos)

• Phonons for two-dimensional systems (Thibault Sohier et al.)

Problems fixed in 6.2.1 version:

• PWscf in "driver" mode with i-Pi wasn't working with k-points and
  wasn't honoring options for interpolation - fixed by Przemyslaw Juda
  (r14037)

• Restart in phonon wasn't working with tetrahedra (r14029)
  and for USPP/PAW at q != 0 (r14034-14036)

• QM-MM interface with LAMMPS was broken in v.6.2 (r14006-14008)

• NASTY BUG IN META-GGA WITH LIBXC (tpss, tb09, scan): incorrect results -
  fixed by Hsin-Yu Ho and Marcos Calegari Andrade (r14000, 14004-5, 14027)

• Electron-phonon with ibrav=0 not working due to a mismatch between
  what is written and what is read in "fildyn" (r13999)

• Tetrahedra with "old" XML format working again (r13993)

• Option "-in file" for fermi_proj.x and fermi_velocity.x was not working
  in serial execution; fermisurfer_example/ was missing (r13986). Also:
  Fermi velocity in vfermi.frmsf was 4*celldm(1) times bigger than in
  fermisurfer (reported by Victor Chang, fixed by Mitsuaki Kawamura, r14033)

• Inconsistent "short name" for DFT was breaking Perdew-Wang pseudopotentials
  (r13975)

• Yet another problem with last scf step in vc-relax, present since v.6.1:
  if no atoms of a given kind were present, there was a division by zero
  and a NaN in starting magnetization (reported by Malte Sachs) (r13971)

• FFT's for ARM libraries were broken (r13956,13959, courtesy Jason Wood)

Known problems in 6.2.1 version:

• pw2bgw.x not working

• QM-MM not yet working; COUPLE interface not aligned with new parallelism

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

• NEB with one k-point per pool requires "wf_collect=.false.", because
  update_neb is not updated for the new format

Incompatible changes in 6.2.1 version:

• __OPENMP with two underscores (set by configure) replaced by _OPENMP
  with one underscore (automatically set by all OpenMP-aware compilers)

• "Old" xml input file deleted

Quantum Espresso 6.2 +dft-d3 add on

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".

Quantum Espresso v6.2-beta

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".

Quantum ESPRESSO v6.1

Quantum ESPRESSO v6.1

Date: March 3rd, 2017
Revision: r13369

New in 6.1 version:

• Hybrid functionals: Band parallelization over pair of bands, contributed by Taylor Barnes et al, http://dx.doi.org/10.1016/j.cpc.2017.01.008
• Hybrid functionals: ACE is now the default
• Hybrid functionals with PAW now work
• Optimized tetrahedron method, contributed by Mitsuaki Kawamura, U. Tokyo

Incompatible changes in 6.1 version:

• Routine h_psiq deleted, replaced by h_psi
• Many variables related to tetrahedron method moved around
• Functions set_sym and find_sym no longer require FFT grid dimensions as input arguments, no longer force consistency of symmetries with FFT grids

Fixed in 6.1 version

• TDDFPT: the keyword ltammd was missing in the namelist lr_dav
• PW: real instead of complex constants in two ZGEMM calls could lead to NaN's in DFT_U forces with some compilers (e.g. PGI) (r13289)
• pwi2xsf utility, also used in XCrysDen: various fixes (r13197)
• PP: incorrect results in "projwfc.x" with PAW projection due to a missing line (r13121); crash in pw_export.x" due to dumb error (r13189)
• PW: final scf step in variable-cell calculation could crash due to missing reset of FFT dimensions (r13116)
• FD: dangerous "q==0" check in matdyn.f90 (r13109)
• Misc errors in new schema-based xml I/O (r13110, r13113)
• CPV: stress and potential in nonlocal vdw-DF case were not correctly computed (r13102, r13143)
• PWGui: double-hyphen glitch with old tcllib for NEB (r13101)
• GWW wasn't working at all (r13099, r13100, r13106)
• PW with hybrid functionals:
  • LSDA with Gamma tricks and 2 pools did not work (r13158)
  • ACE energy slightly off, leading to crash, for metals (r13095) and for USPP (r13111)
  • small error in gamma-only USPP hybrid calculations using G space could lead to crashes (r13142)
• Some Wyckoff site labels were incorrect (r13083, r13124)
• Symmetry analysis improved (r13094)