[Debichem-devel] Bug#673834: New upstream version available 5.0
valavanisalex at gmail.com
Mon May 21 17:11:05 UTC 2012
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.
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