[Debichem-devel] Bug#673834: New upstream version available 5.0

Alex Valavanis valavanisalex at gmail.com
Mon May 21 17:11:05 UTC 2012

Package: espresso

A new upstream version (5.0) was released on 17 May 2012.  Please
consider updating the Debian package. Upstream changelog is as

New in 5.0 version

   * More ways of calculating electron-phonon coefficients.
   * Full DFT+U scheme (with J and additional parameters) implemented.
     Should work also for fully-relativistic calculations.
   * band parallelization for Green function sum in EXX (memory replication).

Incompatible changes in 5.0 version:

   * Postprocessing codes dos.x, bands.x, projwfc.x, now use
     namelist &dos, &bands, &projwfc respectively, instead of &inputpp
   * Directory reorganization: whole packages into subdirectories,
     almost nothing is in the same directory where it used to be.
   * atomic masses in the code are in amu unless otherwise stated
   * Options 'cubic'/'hexagonal' to CELL_PARAMETERS removed: it is no
     longer useful, the code will anyway find the correct sym.ops.
   * Options 'bohr'/'angstrom'/'alat' to CELL_PARAMETERS implemented
   * -DEXX no longer required for exact exchange or hybrid functionals
   * PHonon: input variable 'elph' replaced by 'electron_phonon'

Fixed in 5.0 version

   * Missing checks for unimplemented cases with electric fields
   * CP with electric fields wasn't working any longer in parallel
     due to an unallocated variable
   * VERY NASTY bug: exchange-correlation keyword 'PW91' was incorrectly
     interpreted (PZ LDA instead of PW) in all 4.3.x versions
   * A few glitches when the standard input is copied to file
   * PW: LDA+U crash in the final step of a vc-relax run, due to a
     premature deallocation of a variable
   * PW: constraint 'atomic direction' on noncolinear magnetization
     wasn't working properly
   * PW: tetrahedra were not working with magnetic symmetries,
     and not yet working in the noncolinear case as well.
   * Velocity rescaling in variable-cell MD wasn't really working
   * Workaround for frequent crashes in PAW with vc-relax
   * In some cases spin-polarized HSE was yielding NaN's
   * Two instances of an array not always allocated passed as variable to
     routine (init_start_k and dynmatrix.f90) - harmless but not nice
   * disk_io='low' or 'none' wasn't working if a wavefunction file from a
     previous run was found
   * CP + OpenMP without MPI wasn't working with ultrasoft pseudopotentials
   * Bug in CASINO to UPF converter
   * Bug in k-point generation in the noncollinear case
   * ESM with spin polarization fixed
   * Weird problem with irreps in PHonon
   * Bug in turbo_lanczos.x . Restarts of polarizations other than ipol=1
     or ipol=4 were not working properly due to buggy test_restart routine.

Best wishes,


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