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@pietrodelugas pietrodelugas released this Dec 2, 2020

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 [].

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
Assets 3
Nov 30, 2020
Final version of qe-6.7 release of Quantum ESPRESSO

@pietrodelugas pietrodelugas released this Aug 5, 2020 · 843 commits to master since this release

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/
  • 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

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.
Assets 3

@pietrodelugas pietrodelugas released this Dec 9, 2019 · 2071 commits to master since this release

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)
Assets 3
Nov 29, 2019
This the 6.5MaX release of Quantum Espresso

@pietrodelugas pietrodelugas released this Apr 8, 2019 · 3087 commits to master since this release

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)
Assets 5

@pietrodelugas pietrodelugas released this Mar 4, 2019 · 3157 commits to master since this release

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
Assets 4

@pietrodelugas pietrodelugas released this Jul 5, 2018 · 4036 commits to master since this release

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

  • 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

Assets 4
Jun 29, 2018
set version to 6.3MaX
Jun 25, 2018
Second release candidate for 6.3