Calling QE from external codes made easier: see new subdirectory COUPLE
PW: Hybrid functionals for USPP and PAW (experimental)
PW: partial support to the use of k-point labels in the Brillouin zone
PW: Langevin dynamics with Smart Monte Carlo
CP and PW: Tkatchenko-Scheffler vdW correction (experimental)
GWW replaced by GWL (using Lanczos chains)
turboTDDFT: pseudo_Hermitian Lanczos algorithm and
Davidson-like diagonalization added
PWCOND with DFT+U
New functionals: gau-pbe, PW86 (unrevised), B86B, XDM (exchange-hole
dipole moment) model of dispersions, vdW-DF3, vdW-DF4 (Klimes et al),
rVV10, optB86b-vdW, rev-vdW-DF2
PHonon: Calculation of phonon dispersions using the finite displacements
supercell approach. See subdirectory FD/ in PHonon.
dynmat.x can calculate phonon contribution to dielectric tensor
turboTDDFT now supports hybrid functionals (only with norm-conserving
"image" parallelization re-introduced in pw.x: see code "manypw.x"
Incompatible changes in 5.1 version:
Initialization of MPI modified in order to simplify usage of QE routines
from external codes. It is now possible to run an instance of QE into a
mpi communicator passed by the external routine. Changes affect a few MPI
initialization routines (e.g. mp_start) and some MPI related modules;
the communicator must be explicitly specified when calling mp_* interfaces
to low-level MPI libraries.
Input variable "london" should be replaced by " vdw_corr='Grimme-D2' "
Routine "electrons" doesn't deal any longer with non-scf cases;
use routine "non_scf" instead. For hybrid functionals, the loops over
the charge density and over the exchange potential have been separated.
Restart mechanism of pw.x changed a lot. It works ONLY if you stop
the code cleanly with the prefix.EXIT file, or by setting "max_seconds";
disk_io='high' no longer needed (use it ONLY if tight with memory)
Restarting from hard crashes is no longer supported.
Major restructuring of DFT+U and related modules in PW: related variables
moved to module ldaU, "swfcatom" moved to module "basis"
Definition of "nwordwfc" in PP/ follows the same logic as in PW/
Calls to "find_equiv_sites" and "writemodes" changed (fixed dimension
Call to "open_buffer" changed: unit must be a valid fortran unit > 0;
max number of records is no longer specified; a new flag explicitly
specifies if writing to RAM buffer is required. Functionalities of
Modules/buffers.f90 have been considerably modified and extended.
Fixed in 5.1 version:
PWscf: spin-polarized HSE for PAW was incorrectly implemented
PHonon: Gamma-specific code wasn't properly restarting in parallel
PHonon: epsil + paw was not working with k-point parallelization.
PHonon: problem with the symmetry analysis in D_6h. The problem appeared
in special cases after the symmetry reshuffling made by the phonon code.
PWscf: starting with uniform charge worked only for non-spin-polarized
calculations. Not a big deal unless one used HGH or other pseudopotentials
without atomic charge information
PWscf: Forces with finite electric field (lelfield=.true.) and US PP
were incorrect in parallel execution
D3: bug when the crystal has symmetry but the small group of the
q-point has no symmetry.
Bogus "file not found" error in pp.x when extracting quantities not
requiring wave functions if these were "collected" - v.5.0.2 only
Some quantities calculated in real space (including the charge itself
when tqr=.true.) were not always accurately computed in parallel
execution if the number of planes wasn't the same for all processors
Bogus symmetry error in NEB due to missing re-initialization
of fractional translations