Quantum Espresso Version 6.0

New in 6.0 version:

  • Socket interface with i-PI universal force engine (ipi-code.org)
  • New I/O: XML data file according to the XML Schema, initial implementation of HDF5 binary files (experimental, activate with -D__XSD and -D__HDF5)
  • Non-collinear magnetism implemented in epsilon.x, code restructuring (Tae-Yun Kim, Andrea Ferretti, Cheol-Hwan Park)
  • Lin Lin's ACE (Adaptively Compressed Exchange) for hybrid functionals (experimental, activate with -D__EXX_ACE) (Ivan Carnimeo)
  • Improved real-space treatment of Q and beta functions with Fourier filtering (Stefano de Gironcoli)
  • Support for new, improved Goedecker-Hutter-Teter pseudopotentials generated by Santana Saha (Sebastiano Caravati)
  • EPW: Automatic documentation using Ford
  • EPW: Restart after epmatwp1 is written with arbitrary number of cores
  • EPW: Electron and Phonon bandstructure can now be computed using band_plot with etf_mem true or false.
  • EPW: The test-farm now checks 5 representative examples and the associated accuracy
  • Netlib LAPACK updated, easy to update going forward
  • Added support to modern ELPA (2016.05 and 2015.11)
  • Added emacs modes for editing QE input, in GUI/QE-modes (Tone Kokalj)

Fixed in 6.0 version:

  • TDDFPT, PWCOND, GWW: redirection to /dev/null broke Windows executable (commit 12357)
  • PDOS in the noncolinear case was broken by recent changes in indexing (courtesy Mitsuaki Kawamura) (commit (12366)
  • Incorrect format (old version) of the dynamical matrix if ibrav=0 in PHCG (commit 12367,12369) and incorrect format if more than 99 atoms (commit 12393) (courtesy Shaofeng Wang)
  • disk_io='high' crashing in MD runs (courtesy David Strubbe) (commit 12388)
  • Fix for NEB+hybrid functionals (courtesy Davide Colleoni) (commit 12391)
  • Incorrect Wyckoff site labels for group #138, origin_choice=2 (courtesy Marton Voros) (commit 12426)
  • PHonon: support for Goedecker-Hutter-Teter pseudopotentials was missing (courtesy of Sebastiano Caravati)
  • turboTDDFPT: Problem if empty states were also computed.
  • NEB did not recognize its own input if white spaces were present at the right of NEB cards (commit 12816)
  • startingwfc='file' with wavefunctions in collected format could yield a bogus "unit not open" error (commit 12913)
  • PW and CP: possible out-of-bound error in TS-vdW due to incorrect allocation of array UtsvdW (commit 12917)
  • EPW: Correct Wannier localization with spinors
  • EPW: Correct Wannier localization with spinors
  • EPW: Electronic velocities in the local approximation now works correctly with skipped bands and spin-orbit coupling

Incompatible changes in 6.0 version:

  • Support for AIX removed
  • The hamiltonian h_psi no longer needs "npw" and "igk" to be initialized via module "wvfct", but it needs "current_k" to be set to the index of the current k-point
  • k-point dependent variables npw, igk, and (in LR codes) npwq, igkq, become local and point to global variables "ngk" and "igk_k", via the k-point index "ik" or, in LR codes, via "ikks" and "ikkq" indices. The global variables are computed once, stored in memory, no I/O is done. Variable "iunigk" deleted (contained unit for I/O of indices).
  • "nbnd_occ" variable is now dynamically allocated
  • Duplicated and confusing "outdir" variable removed from "io_files"
  • Due to frequent problems with mailers, "make.sys" is renamed "make.inc"
  • "allocate_fft" no longer calls "data_structure" to compute dimensions of the various grids: it just allocates FFT arrays
  • QE-GPU plugin not compatible with 6.x (new version is WIP)
  • Configure options "--with-internal-lapack" & "--with-internal-blas" have been replaced by a single "--with-netlib". Netlib LAPACK is self-compiled (and also Netlib BLAS which is packaged with it).