Quantum Espresso v5.1.2

New in 5.1.2 version:

  • PW: Hybrid functionals for USPP and PAW still have problems, disabled
  • code "molecularpdos.x" computing PDOS on selected molecular orbitals separately computed (courtesy of Guido Fratesi)
  • TDDFPT: a few more options, improved documentation, compatibility with "Environ" plugin
  • Added spin-polarized b86r exchange (courtesy of Ikutaro Hamada)

Incompatible changes in 5.1.2 version:

  • XSpectra: variable ef_r, used to eliminate the occupied states from the spectrum, replaced by new variable xe0
  • PHonon: input variable iverbosity => verbosity
  • The (undocumented) *.evp file of CP uses a slightly different format (equally undocumented) since v.5.1.1. In order to use original format, compile with __OLD_FORMAT preprocessing variable on.

Fixed in 5.1.2 version:

  • Option wf_collect wasn't working with LSDA and one k-point per pool
  • Restarting from interrupted calculations could be spoiled by options "startingwfc" and "startingpot": warning added
  • Bug in space-group generator in the monoclinic case.
    • atomic: a small bug was preventing the generation of non-PAW pseudopotentials with GIPAW reconstruction data
    • Changes made in rev.10251 had broken pw.x -pw2casino when just one k-point per processor was present. Also: pp converter from upf to casino produced invalid pp for Z>=10 due to insufficient format
    • Symmetry printout could lead to error exit in same cases
    • Restarting from incomplete calculation could lead in some cases to mysterious crashes due to usage of unitialized communicator
    • PH: option only_init + US or PAW was not working.