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)