Quantum ESPRESSO v.7.0

New in 7.0 version:

• GPU support for PWscf and CP significantly extended
• RMM-DIIS for CPU (S. Nisihara) and GPU (E. de Paoli, P. Delugas)
• DFT-D3: MPI parallelization and GPU acceleration with OpenACC
• projwfc.x can be used to compute the PDOS in a local basis (I. Timrov)
• Charge self-consistent DFT+DMFT calculations with the TRIQS software package
  via Wannier90 (S. Beck, CCQ Flatiron Institute)
• EPW:
  (1) Addition of spectral decomposition capability in the transport module
  (2) Support for the frmsf file format of FermiSurfer
  (3) The cumulant module updated
  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 7.0 version:

• Possible out-of-bound error (gfortran only) could crash DFT+U
• incorrect exx factor multiplication in the gga term of polarized cx0
  functional (v.6.8 only)
• Some build problems occurring under special circumstances
• Some PP files were not correctly read since v.6.7
• DFT-D3 with dftd3_version=4 or 6 could produce NaN's in parallel runs
  due to missing zero initialization of some work arrays
• Ensemble-DFT in CP ("cg") wasn't working any longer for norm-conserving PPs
• In DFT+U (lda_plus_u_kind = 0 and 1) the pw.x code was printing the squared
  eigenvectors instead of simply eigenvectors. Now it prints the
  eigenvectors (consistent with lda_plus_u_kind = 2).
• plotband.x wasn't correctly plotting the bands, under some not-so-special
  circumstances
• CP with DFT+U could crash when writing the xml file (since v.6.6)
• Restart of electron-phonon calculations was not working due to a missing
  tag (thanks to Miguel Marques for reporting this)
• atomic: the exchange of two lines in import_upf.f90 had broken PAW tests
  since v.6.5 (thanks to Chiara Biz for reporting, to AdC for fixing)
• Calculation of ELF for spin-unpolarized cases was grossly wrong in v.6.8
• Changes to the i-Pi interface to adapt it to usage with ASE had broken
  the original functionality

Incompatible changes in 7.0 version:

• Changes to Makefiles and to file "make.inc" (they must be regenerated)
• clib/ deleted, files clib/*.c moved to UtilXlib/ or to Modules/
• Some reshuffling of variables for noncollinear and spin-orbit calculations

Quantum ESPRESSO v.6.8

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

Quantum ESPRESSO v. 6.7

New in 6.7 version:

• Support for CMake (F. Ficarelli and D. Cesarini, CINECA, with help from
  Ye Luo, P. Delugas, S. Gsaenger)
• In vc-relax with Hubbard corrections, the final SCF calculation is done by
  reading atomic occupations from file produced during the vc-relax
  (rather then recomputing them from scratch).
• EPW:
  (1) ZG package to generate special displacements for first-principles non-perturbative calculations
  at finite temperatures [Marios Zacharias and Feliciano Giustino, Phys. Rev. Research 2, 013357, (2020)].
  (2) Plotting of Fermi surface.
  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 6.7 version:

• Some linkers yield "missing references to ddot_" in libbeef
• FFT test in FFTXlib was not always compiling
• angle1, angle2, starting_magnetization incorrectly written to xml file
• Bug in Hubbard forces and stress for bands parallelization (when nproc_pool>nbnd)
• Bug in DFT+U+V when starting_ns_eigenvalue is used (courtesy of M. Cococcioni)
• Crash in the calculation of Z* with ultrasoft PP when the number of bands
  is larger than the number of occupied bands (thanks to Sasha Fonari)
• Crash in matdyn.x when ibrav=0 (thanks to Sasha Fonari)
• Some postprocessing cases not working properly with k-point parallelization
• Ensemble dynamics in CP was broken in v.6.6 (not in previous versions)

Incompatible changes in 6.7 version:

• FoX no longer used to read and write pseudopotential files
• iotk no longer used to read and write any file
• Developer manual moved to the Wiki

Quantum ESPRESSO v. 6.6

New in v. 6.6:

• vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 van der Waals functionals
  implemented (T. Thonhauser, supported by NSF Grant No. 1712425)
• More FORD documentation
• Stress for noncolinear case
• QE can be compiled on Windows 10 using PGI v.19.10 Community Edition
  configure works, except FoX: use script install/build_fox_with_pgi.sh
• ParO and PPCG iterative diagonalization algorithms
• Fourier interpolation of phonon potential implemented in ph.x
  (Jae-Mo Lihm, Seoul Natl. Univ.)
• Extension of the PW code to DFT+U+V [JPCM 22, 055602 (2010)];
  Extension of the HP code to compute also inter-site Hubbard V parameters;
  Extension of the XSpectra code to work on top of DFT+U+V [arXiv:2004.04142]
  (I. Timrov, N. Marzari, M. Cococcioni).
  Extension of Hubbard forces and stress to ortho-atomic orbitals
  (I. Timrov, F. Aquilante, L. Binci, N. Marzari)
• Support for BEEF-vdW XC (by Johannes Voss) compilation link has been included;
  e.g. BEEF_LIBS="-L$LIBBEEF/src -lbeef", where $LIBBEEF is the path
  to the compiled libbeef folder. If "calculation='ensemble'",
  BEEF-vdW nscf ensemble energies will be generated at the end of PWscf.
  (Gabriel S. Gusmão, Georgia Tech)
• i-PI socket now supports on-the-fly change of flags for SCF, forces,
  stresses and variable cell calculations using binary-integer enconding.
  (Gabriel S. Gusmão, Georgia Tech)
• Phonon-induced electron self-energy implemented in ph.x and
  a new post-processing program PHonon/postahc.x added.
  (Jae-Mo Lihm, Seoul Natl. Univ.)
• Implementation of the Sternheimer algorithm in the turboEELS code
  (O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso,
  Phys. Rev. B 102, 035156 (2020).)
• EPW:
  (1) Use of the band manifold determined by Wannierization step
  when evaluating electron-phonon vertex on coarse grids
  (2) Support for PAW
  For the full list of new features 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 v.6.6:

• PW: Restart from interrupted calculations simplified. As a side effect,
  NEB restart now works again
• Various LIBXC glitches, missing check on metaGGA+USPP/PAW not implemented
• Fermi energy incorrectly written to xml file in 'bands' calculation
  (did not affect results, just Fermi energy position in band plotting)
  Also: Fermi energy always written to xml file, also for insulators
• Phonon code in the noncolinear case with magnetization ("domag" case)
  now works properly - courtesy Andrea Urru and Andrea Dal Corso.
• Incorrect forces, and slightly inconsistent atomic positions, were
  written to xml file for structural optimization and molecular dynamics
• Some Bravais lattices with special axis orientations were not correctly
  written to xml file, leading to errors in some codes (e.g., thermo_pw)
  using that piece of information (fixed by Alberto Otero de la Roza)
• PPACF wasn't working with the "lfock" option: wavefunctions were no longer
  read from file because read_file had been replaced by read_file_new
• Wrong phonons could result in some cases from an incompatibility between
  the FFT grid and the symmetry (typically occurrence: actual symmetry higher
  than the symmetry of the Bravais lattice) - Noticed by Matteo Calandra.
• Bug in PHonon+U for the symmetrization in the spin-polarized case when
  the Hubbard channel is "s" (noticed by Jin-Jian Zhou)

Incompatible changes in v.6.6:

• Default value of parameter "diago_david_ndim" changed to 2:
  uses less RAM, execution time sometimes shorter, sometimes longer.
• Grouping of inlc values into ranges for different developments.
  WARNING: inlc for rVV10 has been changed to inlc=26.
• Conversion from 1D FFT real-space index to 3D positions moved into a
  small routine for all cases where such conversion is used
• CP: atomic positions are now in array tau(1:3,1:nat), information on the
  type of atom is in array ityp(:). The logic is now the same as for all
  other codes and there is no need to re-order atoms or to put ultrasoft
  pseudopotentials first, non-conserving second.
• Calls to LAXlib routines changed: module to be included replaced by file
  'laxlib.fh', descriptors replaced by integer values
• Interpolation table for Q(G) is in a.u. and no longer in 2pi/a units
• Part of pseudopotential-related code moved to new directory upflib/ and
  into library libupf.a. Directory upftools/ is obsolescent.

Quantum Espresso 6.5

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)

Quantum Espresso 6.4.1

Available fixes for 6.4.1 (May 10 2019)

The diff file backports-6.4.1.diff contains the fixes described below. Copy the file to the top directory of Quantum ESPRESSO and type the command

patch -p1 --merge < backports-6.4.1.git-diff 

• bad link to wannier90
• variable-cell optimization with cell_dofree='z' wasn't working as expected
• error in pp.x with num_plot=17 and spin polarization
• 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.

New in 6.4.1 branch :

• A warning is issued if the lattice parameter seems to be a conversion
  factor instead of a true lattice parameter. Conversion should be achieved
  with the appropriate options, not with dirty tricks. In the future this
  will no longer be allowed
• A warning is issued if ibrav=0 is used for systems having symmetry. If not
  properly done this may lead to strange problems with symmetry detection
  and symmetrization. Lattice information should be used if available.

Problems fixed in 6.4.1 branch :

• Two bugs fixed in HP: 1) the code was not working correctly when fractional
  translations were present, 2) there was a bug in the case when either there
  is only one k point, or when k pools are used and some of the pools have
  only one k point.
• Restart of ph.x with 2D boundary conditions has been fixed (see gitlab
  issue #102)
• XML file correctly written if tetrahedra are used (see gitlab issue #103)

Quantum Espresso 6.4

New in version 6.4:

• Experimental version of SCDM localization with k-points, activated like for
  k=0 by specifying in &system namelist a value > 0 for "localization_thr".
• It is now possible to limit the number of xml step elements printed out
  for relaxation or molecular dynamics simulation, by setting the environment
  variable MAX_XML_STEPS. Useful in case of very long trajectories to avoid
  issues due to too large file size.
• EPW works with ultrasoft pseudopotentials (F. Giustino, S. Poncé, R. Margine)
• New code hp.x to compute Hubbard parameters using density-functional
  perturbation theory (experimental stage) (I. Timrov, N. Marzari, and M. Cococcioni,
  Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805)
• The PHonon code works with the Hubbard U correction (experimental stage)
  (A. Floris, S. de Gironcoli, E.K.U. Gross, and M. Cococcioni,
  Phys. Rev. B 84, 161102(R) (2011);
  A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. de Gironcoli,
  and M. Cococcioni, in preparation)
• XDM now works also for USPP and norm-conserving PP

Problems fixed in version 6.4:

• index not correctly initialized in LSDA phonon with core corrections
• GTH pseudopotentials in analytical form wrongly computed in some cases
• projwfc.x not working with new xml format in noncolinear/spinorbit case
• Starting with .EXIT file present ("dry run") crashed with new file format
• Some space groups were missing
• Random MPI crashes with DFT+U due to small discrepancies between values
  of Hubbard occupancies on different processors
• Variable-cell optimization wasn't working with Tkatchenko-Scheffler vdW
• Atomic occupancies for DFT+U were not correctly written by CP after
  switch to new format, due to a mismatch in their definition
• Phonons with option "nosym" wasn't working
• Option "noinv" wasn't read from new xml file

• Variable-cell optimization with hybrid functionals wasn't working due
  to missing re-initialization (it also crashed during the final scf step)

• Printout of wall time was sometimes incorrect (courtesy Daniel Pinkal)
• 'make install' and 'make -jN' cases fixed (maybe)
• The restart option in turboEELS (turbo_eels.x) with ultrasoft
  pseudopotentials was not working.
• bad format in upf%comment when writing the PP_INFO section of UPF v2 PPs

Incompatible changes in version 6.4 version:

• Charge density in the LSDA case is stored as (up+down, up-down) and no longer
  as (up,down). Output data format is unchanged to (up+down, up-down)
• Non-symmorphic operations are always allowed and the FFT grid is made
  commensurate. Meaning and usage of input variable "use_all_frac" changed.
• Old format (-D__OLDXML) deleted. Everything should work as before but some
  exotic options might have problems. The following utilities no longer work:
  • cppp.x (was reading old format only)
  • importexport.x (superseded by hdf5 for portable binaries)
  • bgw2pw.x (was writing old format only)
• Several routines moved from PHonon/PH to LR_Modules
• Module "wavefunctions_module" renamed "wavefunctions"
• TDDFPT: the variables ecutfock, tqr, and real_space are no longer input
  variables of turbo_lanczos.x and turbo_davidson.x. Instead, they are read
  from the XML file produced by pw.x. The variable real_space_debug was removed.

Known problems in version 6.4:

• Frequent "dexx is negative" errors with hybrid functionals

Quantum Espresso v6.3

New in 6.3 version:

• New implementation, using a more robust algorithm for the Wigner-Size construction in EPW.
  (Samuel Ponce and Carla Verdi)

• New application for optical spectra computation using optimized basis sets
  (Paolo Umari, Nicola Marzari and Giovanni Prandini).

• Improved interface between TDDFPT and Environ using plugins( Oliviero Andreussi)

• Improved FFT threading (Ye Luo, Argonne)

• EXX: ACE can be projected on arbitrary number of orbitals
  Slight change in SCF convergence with ACE (dexx) properly
  accounting for difference between 2*<new|V(old)|new>
  and <new|V(old)|new> + <old|V(new)|old> (see "fock3" term)
  SCDM and localized exchange is now compatible with ecutfock
  Localized exchange can deal with virtual orbitals (empty bands)
  (Ivan Carnimeo)

• Spin-polarized X3LYP (experimental)

• EPW: Electronic transport (Boltzmann transport equation)
  Iterative Boltzmann transport equation (experimental)
  Improved way to compute Wigner-Seitz vectors
  Cumulant treatement (model)
  Possible screening
  Support for exclude bands
  Calculation of velocity beyond the local approximation (experimental)

Problems fixed in 6.3 version:

• Stress with hybrid functionals and Gamma point was grossly wrong
  (5ed1486)

• EPW: Velocity in the dipole approximation was unstable because of
  G-vector ordering.

• Real-space augmentation functions were crashing with -nt N option

• Calculation of ELF wasn't always working due to a bad usage of FFT
  descriptors - noticed by Enrique Zanardi Maffiotte (commit a86fb75)

• Workaround for gfortran bug in FoX (commit 5b36b69) and for pgi+openmp
  bug (f43e72c)

• Reading of starting wavefunctions from file, including restart case,
  wasn't always working as expected. This might be at the origin of
  mysterious "davcio errors" (April 18, 2018)

• Parameters for electric fields were not saved to the new XML file, thus
  breaking some forms of postprocessing (noticed by Thomas Brumme and
  Giovanni Cantele, fixed April 18, 2018)

• Bug in reading (with FoX) the augmentation part of pseudopotentials in
  upf v.2 format. The bug shows up only for PPs generated using David
  Vanderbilt's code, yielding a mysterious message "Error in scalartorealdp
  Too few elements found" (March 20, 2018)

• LDA+U for spin-orbit (kind=1) was crashing for one k-point, trying to read
  data not previously saved (noticed by Christof Wolf, Feb 8, 2018)

• ibrav =-13 wasn't documented and did not recognize the correct parameter
  cosBC (noticed by Jose' Conesa, Jan 26, 2018)

• Yet another problem with the final scf step in a vc-relax calculation: if
  restarted from an interrupted calculation, the final step was trying to
  read the charge density with a different number of G-vectors (Jan 23, 2018)

• CP with LDA+U: the choice of the LDA+U manifolds from atomic wavefunctions
  was sometimes not working properly due to a missing check (Jan 22, 2018)

• pw2bgw.x fixed, courtesy G. Samsonidze (Jan.16, 2018)

• Band parallelization was broken in one of the last commits
  just before v.6.2.1 (Dec.23, 2017)

• TDDFPT in "lr_addus_dvpsi.f90" had a bug for systems with USPP
  and more than 2 atoms (Dec.22, 2017) (Oleksandr Motornyi,
  Michele Raynaud, Iurii Timrov, Nathalie Vast, Andrea Dal Corso)

• Phonons with images wasn't working in v.6.2.1 with old PP files
  containing "&" in the header section (Dec.20, 2017)

• PWscf in "manypw" mode wasn't working due to a bad IF (Dec.12, 2017)

Incompatible changes in 6.3 version:

• EPW: Removal of q-point paralelization (not very used and generated large code
  duplication) ==> removal of the parallel_k and parallel_q input variables.

• various subroutines computing gradients and similar quantities using FFTs
  have been harmonized and collected into Modules/gradutils.f90

• subroutine "ggen" split into two subroutines: "ggen" takes care of
  G-vectors for the FFT grid only, "ggens" for the subgrid only

• FFT interfaces fwfft, invfft now accept only 'Rho', 'Wave', 'tgWave'.
  Together with FFT descriptor, these options cover all cases.

• Structure for 'custom' FFT (exx_fft) deleted from exact exchange code,
  FFT descriptor dfftt and a few variables used instead
  (a different exx_fft structure is still present in GWW)

• FFT indices nl, nlm, nls, nlsm, moved from their previous location
  (gvect, gvecs) into FFT descriptors (dfft* structures)

• Development moved to GitLab