Copyright (C) 2010-2024 ABINIT group (XG)
This file is distributed under the terms of the GNU General Public License, see
~abinit/COPYING or
http://www.gnu.org/copyleft/gpl.txt .
For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
Many thanks to the contributors to the ABINIT project between
June 2011 and October 2011. These release notes
are relative to improvements of ABINITv6.10 with respect to v6.8.
The list of contributors includes :
F. Abreu, B. Amadon, G. Antonius, A. Berger, J.-M. Beuken, F. Bottin, J. Bouchet, D. Caliste, M. Delaveau,
C. Espejo, G.A. Franco, G. Geneste, M. Giantomassi, X. Gonze, A. Jacques, F. Jollet,
A. Knyazev, M. Mancini, S. Ponce, Y. Pouillon, G.-M. Rignanese, A. Romero,
M. Torrent, M. Stankovski, M. Verstraete, D. Waroquiers, Bin Xu, J. Zwanziger .
It is worth to read carefully
all the modifications that are mentioned in the present file,
and examine the links to help files or test cases ...
This might take some time ...
Xavier
__________________________________________________________________
Version 6.10, released on October 24, 2011.
Changes with respect to version 6.8 :
A. WARNINGS.
B. Most noticeable achievements (for users)
C. Changes in the package, for developers
D. Other changes (or on-going developments, not finalized)
__________________________________________________________________
A. WARNINGS AND IMPORTANT REMARKS
(nothing relevant)
__________________________________________________________________
B. Most noticeable achievements
B.1 Spinor parallelization is available,
and can be combined with the k-point/planewave/band parallelisation.
Algorithm LOBPCG must be used (wfoptalg=4 or 14 / paral_kbg=1)
The wavefunctions are fully distributed, over spinor components + k-points + planewaves + bands.
It is OK in both norm-conserving and PAW cases.
New input variable : npspinor.
Work by M. Delaveau helped by M. Torrent
B.2 Parallelism over images is available, and can be combined with the k-point/planewave/band/spins/spinor parallelisation.
This is relevant for the string method or path-integral molecular dynamics (see the input variable imgmov/=0).
Tests have shown linear speed-up for test cases (10 images) up to 5000 processors.
It is OK in both norm-conserving and PAW cases.
New input variable : npimage. Moreover, its value can also be deduced by ABINIT.
New test case : in tests/paral test #AC
Work by G. Geneste and M. Torrent.
B.3 Contour deformation GW calculations have been vastly improved, e.g. through
the availability of input variables to control the frequency grid spacing
(gw_use_freqre_tangrid, cd_halfway_freq, cd_max_freq, cd_subset_freq).
There have also been big improvements in the abilities of the utility
mrgscr : now it is not only possible to split up a screening calculation
by q-points and later merge them, but also to split up the calculation
for subsets of frequencies per q-point for later merge with mrgscr.
There are speed-related improvements, and specific information crucial for effective
calculation is now printed, particularly regarding how far along the real
frequency axis information from the screening is needed in the self-energy calculation.
(This as well as other useful info is turned on by setting prtvol=10.)
New input variables: gw_use_freqre_tangrid, cd_halfway_freq, cd_max_freq, cd_subset_freq
cd_full_grid, cd_customimfrqs, cd_imfrqs
Work by M. Stankovski, G. Antonius, M. Giantomassi, D. Waroquiers.
B.4 A whole set of tutorials on parallelism has been added (see doc/tutorial/lesson_paral*html, as well as on the Web):
- ground-state planewaves
- ground-state wavelets
- molecular dynamics
- transition states searching
- response-functions
- many-body perturbation theory
[They were announced in v6.10.2 , and will be further tuned during the School on parallelism with ABINIT,
http://sites.google.com/site/abinit2011tutorial ]
Also, the tutorial on GW has been considerably improved.
Work by F. Bottin, J. Bouchet, D. Caliste, G. Geneste, M. Giantomassi, X. Gonze, M. Stankovski, M. Torrent
__________________________________________________________________
C. Changes for the developers
C.1 The memory leaks that are present in all automatic tests have been removed. The slave green_g95
now tests the presence of any such memory leak.
By M. Verstraete, JM Beuken, X Gonze.
C.2 No "write(6," are present in ABINIT. Indeed, this did not allow for efficient
output in case of massively parallel run.
__________________________________________________________________
D. Other changes
(or on-going developments, not yet finalized).
D.1 Orbital magnetization can now be computed, but at present, only in the nspinor=nsppol=1 case.
Also Chern number computation.
More possibilities (esp. related to spin/spinor) under development.
Activated by berryopt=-5. See test v6#48.
By JZwanziger
D.2 Imported the full GANDALF set of scripts (in psps/scripts/GANDALF), from F. Bottin.
This is to test the pseudopotentials.
D.3 Earlier, the computation of susceptibility matrix in view of preconditioning the SCF cycle (non-zero positive iprcel)
has been coded in PAW. Now, it can be done much faster than previously, in an approximate calculation.
The new input variable pawsushat has been introduced for this purpose.
By MTorrent
D.4 The new input variable pimass has been introduced, to control the mass of particules
for the path-integral molecular dynamics algorithm.
The numerical calculation have been stabilized. The implementation is modularized.
Work has been done on the random number generator, see the new irandom input variables.
See the new test v6#26.
By G. Geneste and M. Torrent
D.5 Echo of all the input variables are using generalized prttagm.F90 and
their output is in NetCDF file (prtvol -1 store all input variables inside OUT.nc file
Also work on MOLDYN.nc file (together with M. Torrent)
By G.A. Franco
D.6 Work on fallback mechanism, to deal with plugins
By Y. Pouillon
D.7 The management of the files LOG and STATUS has been revised in the parallel case :
beyond 100 processors, there is only one LOG file and no STATUS file. It is possible to govern the
creation of LOG/STATUS files by the presence of a _NOLOG (or _LOG) file in the execution directory of ABINIT.
D.8 Modification of tutorial PAW2 to take into account new AtomPAW fallback
By M. Torrent
D.9 Print nesting factor (input variable prtnest) is now OK.
By M. Verstraete
D.10 Work on modularization of ANADDB
By M. Verstraete
D.11 Abinit can now translate polarized WF (nsspol=2) in spinors (nspinors=2) (and the contrary)
By M. Torrent
D.12 Work on the geometry optimisation preconditioner.
By G.A. Franco
D.13 Some rudimentary automatic test of the ABINIT gui is currently being developed.
By F. Abreu, Y. Pouillon, JM Beuken, X Gonze.
D.14 A genetic algorithm to find new structures is under development.
(see D.13 of the 6.4 release notes)
By AH. Romero and X. Gonze
D.15 Work on implementation of ABINIT on GPUs (not present in the trunk yet)
By F. Dahm and M. Torrent .
D.16 Work on tight control of memory.
By D. Waroquiers
D.17 Bether-Salpeter part of ABINIT.
Work in progress : model dielectric function, Haydock approach,
the plotting of excitons, the Haydock method for pseudo Hermitian matrices,
approximated DOS with Haydock method, post-processing tools for BSE calculations,
BSE with collinear spin.
Test cases to be provided ...
By M. Giantomassi.
D.18 Phonon calculations using DFPT can now be done reliably with the PAW methodology,
for the insulating case.
The metal case is operational (under the same conditions), except for q=0 (not fully implemented).
The electric field response was already available previously.
Still, for the time being, mixing of electric field and atomic displacement is not allowed.
Not yet possible to do calculations with spinors.
Not yet all possibilities that are present in PAW (e.g. pawxcdev is not allowed).
Work done by M. Torrent.
See the test v6#62.
D.19 The use of LDA+Dynamical Mean Field Theory is in progress.
(see D.6 of the 6.4 release notes)
By B. Amadon
D.20 On-going effort to provide vdW functionals for ABINIT.
(see D.7 of the 6.4 release notes)
Work by C. Espejo, Y. Pouillon, AH. Romero and X. Gonze.
D.21 On going work on new slave tikal, with pathscale 4.0.
Also, the time needed for execution of all operation on several slaves has been decreased, thanks to
miscellaneous changes.
By JM Beuken
D.22 Upgraded version of AtomPAW (3.0.1.2) delivered as a plugin of ABINIT.
D.23 Parallelisation/distribution on the atoms in the PAW case
By M. Delaveau, M. Torrent and F. Bottin.
D.24 Automation of the paralelism (no need to explicitly specify the splitting of processors in npband / npfft / npspin / npkpt ...)
By F. Jollet and M. Torrent.
D.25 Numerous miscellaneous additional bug fixes (to the sources, as well as to the build system, including the plug-ins),
and improvements of documentation by
A. Berger, J.M. Beuken, F. Bottin, D. Caliste, M. Delaveau, A. Knyazev, A. Jacques, F. Jollet,
M. Mancini, G.-M. Rignanese, M. Torrent, M. Verstraete, Bin Xu, J. Zwanziger.