projwfc.x: PDOS with PAW projectors and all-electron basis functions
X3LYP hybrid functional (using VWN_1_RPA)
B3LYP hybrid functional (using VWN) and B3LYP-V1R (using VWN_1_RPA)
Fixed in 5.3.0 version:
projwfc.x: When pw.x was run on a different number of processors and
twfcollect was not true, projwfc.x was silently giving wrong results.
Thanks to Hande Toffoli for reporting.
Usage of "~" in pseudo_dir is sometimes acceptable by fortran but not
by C. If so, a message is printed instead of weird characters in MD5.
PHonon: Gamma-specific code segfaulting with GGA
NaN's in stress with nonlocal functionals when the physical dimensions of
FFT arrays is larger than the true ones and arrays are padded with zeros
pw.x: "task-group" parallelization wasn't working properly when the number
of bands was smaller than the number of task groups. Affects v.5.2.1.
TDDFPT: lrpa (Random Phase Approximation) keyword was not present in
the namelist for turbo_lanczos.x code. The turboEELS code was not
working correctly with just one k point; for metals there were wrong
weights leading to small errors near the Fermi level; the code was not
working correctly with ultrasoft PP's.
pw.x: stress with TS-vdw wasn't correct - courtesy of Thomas Markovich
The local correlation energy of B3LYP hybrid functional wasn't the "true"
one for B3LYP. This caused discrepancies up to of a few tenths of eV
in Kohn-Sham energies with respect to the "true" B3LYP. VWN is used
to define the LDA correlation. B3LYP-V1R (B3LYP using VWN_1_RPA instead)
has also been added.
Constrained dynamics in pw.x wasn't completely correct
Incompatible changes in 5.3.0 version:
Standard F2003 calls to: get_environment_variable, get_command_argument,
command_argument_count, flush, are used everywhere instead of wrappers.
Some old compilers may no longer work and must be considered unsupported.
Old Fermi Surface plotting tools kvecs_FS.f, bands_FS.f90, in PW/tools/,
replaced by new code PP/src/fermisurface.f90
Reshuffling of FFT-related modules:
"gather_" and "scatter_" routines moved from module fft_base
to module scatter_mod
All FFT-related code moved to FFTxlib/
Linear algebra parallelization made independent of its parent communicator
by introducing variable ortho_parent_comm, addressing the whole group.
In PW ortho_comm is now a sub-communicator of intra_pool_comm and nolonger