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Quantum ESPRESSO version 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.