Copyright (C) 2010-2014 ABINIT group (XG)
This file is distributed under the terms of the GNU General Public License, see
For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
Many thanks to the contributors to the ABINIT project between
July 2014 and October 2014. These release notes
are relative to improvements of ABINITv7.10 with respect to v7.8.
This version 7.10 was not initially planned for release, as the cleaning on top of ABINITv7.8
had started, and should have been followed by ABINITv8.0. Some nice development could however not been merged
in ABINITv7.8, while the last released version of ABINITv7 was intended to be used for the writing of the next ABINIT paper.
So, it was decided to release ABINITv7.10, albeit with only few noticeable achievements with respect to ABINITv7.8.
The list of contributors includes :
B. Amadon, J.-M. Beuken, J. Bieder, E. Bousquet, F.Bruneval, M. Delaveau, A. Gerossier, M. Giantomassi, Y. Gillet, F. Jollet,
G. Jomard, A. Levitt, S. Ponce, Y. Pouillon, G.-M. Rignanese, M. Torrent, M. Van Setten, M. Verstraete, 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 ...
Version 7.10, released on November 3, 2014.
Changes with respect to version 7.8 :
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
A.1 Although the availability of NetCDF, libxc, and MPI-IO (in case of parallelism) is not yet mandatory,
v7.10 is likely the last version of ABINIT for which NetCDF is not mandatory (it will be mandatory
for ABINITv8). On the other hand the requirement of libxc and MPI-IO will likely not be enforced in ABINITv8 .
B. Most noticeable achievements
B.1 For the massively parallel computations (ground state), there is a new algorithm based on Chebyshev filtering,
designed for very large number of processors, in the regime where LOBPCG does not scale anymore (typically beyond 500 procs for band-FFT work)
It is not able to use preconditionning and therefore might converge slower than other algorithms; when convergence is poor, a good idea is to use
more bands than strictly necessary, by increasing nband and using nbdbuf input variable.
Use the input variable wfoptalg=1, and test patal#30.
See also the new input variable use_gemm_nonlop, for more performance in case a good BLAS GEMM routine is available (at the expense of memory).
For more information, see the performance guide (doc/theory/howto_chebfi.pdf).
A paper, written by A. Levitt and M. Torrent is available at "http://arxiv.org/abs/1406.4350" .
B.2 A more general implementation of projected local orbital Wannier functions, in view of doing Dynamical Mean Field Theory (DMFT).
See the input variable plowan_compute, as well as the auxiliary input variables plowan_bandi, plowan_bandf,
plowan_iatom, plowan_it, plowan_lcalc, plowan_natom, plowan_nbl, plowan_nt, plowan_projcalc, plowan_realspace.
See the tests v7#71 and 72.
This can also be used to build a simplified interpolated band structure.
Work by A. Gerossier and B. Amadon
B.3 The Bethe-Salpeter Equation can be solved with conjugate gradient algorithm.
See test v67mbpt#16.
Work by M. Giantomassi
B.4 Computation of positron Doppler broadening.
k-point parallelization is implemented. Band-FFT paralleization is under development.
Electron-positron momentum distribution calculations for each k-point is allowed.
See "posdoppler" input variable and test v7#t30.
From J. Wiktor, M. Torrent and G. Jomard.
B.5 Temperature-dependence of the gap
Inclusion of dynamical corrections, according to Eq. 5.42 of Grimvall. Computation of lifetime.
Writing of a tutorial for the temperature dependence of the gap,
available at https://wiki.abinit.org/doku.php?id=howto:temperature .
Work by S. Ponce
B.6 Electronic entropy in Dynamical Mean Field Theory (DMFT).
See the input variable dmft_entropy and dmft_nlambda
See the tests v7#29 and v7#30-31.
The electronic entropy is calculated performing a thermodynamical integration over the screened coulomb interaction.
The calculation is currently only available when the continuous-time quantum Monte Carlo solver (see dmft_solv) is used for the DMFT.
Work by J. Bieder and B. Amadon
C. Changes for the developers
C.1 Some routines that are not called at all, have been put in a separate directory "quarantine".
Work by Y. Pouillon
C.2 Development of a GUI to view and edit the input variable documentation file, when it is translated in YAML.
Work by Y. GIllet
C.3 Allowed API compatibility ranges for LibXC
From Y. Pouillon
C.4 Replacement of m_profiling by m_profiling_abi, and similar change of naming, in order
to suppress duplication of names between bigdft and abinit .
C.5 Activate netcdf+etsf_io for petrus (NAG), from Jean-Michel Beuken
C.6 Lot of clean-up already done by Matteo Giantomassi ...
C.7 The GPU automatic tests are now executed with CUDA 6.5 on a NVIDIA K40s card.
D. Other changes
(or on-going developments, not yet finalized).
D.1 A mini-tutorial on work function is available, see doc/users/work_function_tutorial.tex
From M. Verstraete
D.2 Work on ABINIT GUI by F. Abreu and Y. Gillet
D.3 Development of scripts for high-throughput GW calculations
Work by M. Van Setten and G.-M. Rignanese
D.4 Development of norm-conserving pseudopotentials for high-throughput calculations, see
the pseudo-dojo at http://www.pseudo-dojo.org/dojo.html .
This is the first release of the Website.
Work by M. Van Setten, J.-M. Beuken, Matteo Giantomassi, and G.-M. Rignanese
D.5 Implementation of several flavours of k-space interpolation technique for Bethe-Salpeter.
See the new input variables bs_interp_mode, bs_interp_prep, bs_interp_kmult,
and also test v67mbpt#15.
Work by Y. Gillet, M. Giantomassi and X. Gonze.
D.6 Add limit on dilatmx renormalizations, to stabilize the algorithm.
From M. Torrent and M. Verstraete
D.7 Work on Born effective charges with PAW, and also piezoelectricity
From M. Torrent and A. Martin
D.8 Work is continuing on the JTH PAW dataset table.
The JTH 0.2 table has been released.
See http://www.abinit.org/downloads/PAW2 .
Work by F. Jollet.
D.9 Continued efforts on the development of the abipy library
From M. Giantomassi
D.10 The memory requirements can be estimated and tested at the very beginning of a run,
see the input variable mem_test .
D.11 Improvement of parallelization over atoms for DFPT
By Muriel Delaveau
D.12 Documentation for adpimd and adpimd_gamma has been provided
From G. Geneste and M. Torrent
D.13 Option to enable/disable IALLTOALL in MPI-FFT
From M. Giantomassi
D.14 Stress term for PAW with efield working
From J. Zwanziger
D.15 The PLASMA library can be used
(One should have more information on this ! )
Work by M. Giantomassi
D.16 Numerous miscellaneous additional bug fixes (to the sources, as well as to the build system,
including patches for the fallbacks), and improvements of documentation by :
B. Amadon, J. Bieder, E. Bousquet, F.Bruneval, M. Delaveau, M. Giantomassi, Y. Gillet, F. Jollet,
A. Levitt, S. Ponce, Y. Pouillon, M. Torrent, M. Verstraete, Bin Xu, J. Zwanziger