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<html>
<head>
<title>Release notes</title>
</head>
<body>
<hr>
<h5>Copyright (C) 2010-2025 ABINIT group (XG)
<br> This file is distributed under the terms of the GNU General Public License, see
~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
http://www.gnu.org/copyleft/gpl.txt </a>.
<br> For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
</h5>
<pre>
Many thanks to the contributors to the ABINIT project between
May 2017 and October 2017. These release notes
are relative to modifications/improvements of ABINITv8.6 with respect to v8.4.
The list of contributors includes :
B. Amadon, G. Antonius, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, Y. Bouchet, E. Bousquet,
M. Giantomassi, O. Gingras, Ph. Ghosez, M. Giantomassi, X. Gonze, F. Jollet, J. Junquera, A. Martin,
F. Naccarato, G. Petretto, N. Pike, Y. Pouillon, S. Prokhorenko, M. Torrent , M. Verstraete, J. Wiktor, 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 8.6, released on November 3, 2017.
Changes with respect to version 8.4 :
A. Warnings and important remarks
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 The interface between ABINIT and TRIQS has been changed, such that TRIQS 1.4 is used now instead of TRIQS 1.3.
No backward compatibility with TRIQS 1.3 has been coded, sorry. See D.4.
A.2 Some changes of names :
- input variable gwls_sternheimer_kmax has become gwls_stern_kmax;
- input variable gwls_dielectric_model has become gwls_diel_model;
- input variable prt_effpot has become prt_model (multibinit input variable);
- input variable effmass has become erffmass_free;
- lesson tlda has become tdftu;
Also, the input variable gwls_second_model_parameter, not used, has been suppressed.
A.3 The definition of Hund's coupling J as computed within cRPA has changed: it now uses the same convention as
the convention used (for the variable jpawu) in DFT+U and DFT+DMFT in ABINIT (automatic tests, and tutorial
are accordingly changed).
By B. Amadon
__________________________________________________________________
B. Most noticeable achievements
B.1 The whole ABINIT documentation has been significantly improved by the introduction of "Topics", replacing the
previous "lists of ABINIT features". All the capabilities of ABINIT are now presented in about 70 short topic Web pages.
Those topic web pages usually have :
- a brief introduction;
- the list of related tutorial lessons -if any-;
- the list of related input variables (ordered according to their importance for the topics -compulsory, basic, useful or expert-);
- possibly example input files;
- list of references.
Entry point : see the new header of any ABINIT documentation file (e.g. the new user's guide)
By F. Jollet and X. Gonze (also tests/fixes by B. Amadon, M. Torrent).
B.2 A central bibliography database abiref.bib has been created, and linked to the
above-mentioned topics (B.1) but also to other parts of the ABINIT documentation (e.g. input variable list,
the lessons of the tutorial, the theory documents, the acknowledgments ...).
More than 200 bibliographical references are present. Not all bibliographical references of the doc have been entered in this
central bibliographic database, though.
By X. Gonze and F. Jollet.
B.3 The list of input variables has been restructured, and is now searchable.
The input variables for anaddb, aim and optic have been included in the database.
By J. Bieder, X. Gonze and F. Jollet.
B.4 The frequency of usage of each input variable (in the set of automatic tests) is now automatically
computed, and mentioned in the documentation for this input variable. Examples input files are also now mentioned in the documentation.
The input files for the automatic tests can now be directly accessed on the Web, as well as the reference files for the lessons of the tutorial.
By. X. Gonze and F. Jollet.
B.5 Several important developments related to electron-phonon matrix element computation have been made.
The Frohlich interpolation procedure for electron-phonon matrix elements, as explained in PRL 115, 176401 (2015), has been implemented.
The long-range part of the phonon coupling potential is modeled with the Born effective charges and the dielectric tensor.
This long-range part is substracted from the potential before the Fourier interpolation then added after the interpolation.
The resulting potential is in much better agreement with the full calculation, as can be verified from the el-ph matrix elements.
Also, a functionality has been added in the eph driver (eph_task=5) to only interpolate the phonon potential onto a fine q-point grid.
The interpolation is performed one perturbation at a time, and is thus more memory efficient than the previous procedures.
There is additional testing of the new "driver" optdrive=7 specifically dealing with electron-phonon
related computations (including zero-point renormalisation), especially the interpolation.
The symmetries have been fixed.
See new tests v8#61-65.
By G. Antonius and M. Giantomassi.
B.6 ABINIT can now read pseudopotentials in the PSML 1.1 format, as described in https://arxiv.org/abs/1707.08938. This XML-based format is
produced by ONCVPSP 3.2 and 3.3, as well as SIESTA's ATOM 4.2, and allows to perform calculations with the exact same pseudopotential files
in both ABINIT and SIESTA. See the new directory ~abinit/tests/psml, tests #1 to 14.
Note: patches are provided at https://launchpad.net/pspgenpatch to enable PSML output in ONCVPSP.
By Y. Pouillon, M. Verstraete, J. Junquera and A. Garcia.
B.7 ABINIT is now interfaced with Libxc 3.0. The interface with Libxc 4.0 is in preparation.
Tests libxc#06,07,17,18,20, 21 have been modified, because some functionals of libxc v2.0 have changed category in v3.0.
By M. Torrent.
B.8 A new lesson of the tutorial, called "Electron-positron annihilation" has been created.
By J. Wiktor and M. Torrent.
B.9 The new input variable chkdilatmx has been introduced, to allow expert users to make
ABINIT bypass the stopping criterion related to dilatmx. In practice, if the condition related
to dilatmx is not met, ABINIT continues, and delivers an (approximate) optimized geometry and energy,
that might be used by external drivers like e.g. USPEX to continue the search for global optimized structures.
See input variable chkdilatmx, and test v3#42 .
By X. Gonze.
B.10 Implementation of the LDA-1/2 methodology.
Tests to be provided.
By F. Jollet.
__________________________________________________________________
C. Changes for the developers (also compilers)
C.1 There are large changes of the procedure to document ABINIT, for most of the documentation files.
The HTML files are now produced from YAML files, under the control of the script ~abinit/doc/generate_doc.py .
The documentation that describes this procedure is available on the ABINIT wiki, at https://wiki.abinit.org/doku.php?id=developers:generate_doc .
This is directly linked to the modifications in the doc presented in B1-B4.
In particular, the Dokuwiki syntax is used for the hyperlinks.
By F. Jollet and X. Gonze.
__________________________________________________________________
D. Other changes (or on-going developments, not yet finalized)
D.1 The "Adaptively Compressed Operator" approach for the fast application of the Fock operator has been implemented,
and replaces the traditional way to apply the Fock operator in hybrid functionals (e.g. HSE06, PBE0, ...).
Hybrid functionals are not yet to be considered in production, though (see D.6), but likely for ABINITv8.8.
See tests libxc 51, 52, 53, 67, 68, 69, 70, 71, and also v7#65, 66, 70.
By F. Jollet and X. Gonze.
D.2 A set of 6 input files and accompanying references (from 32 to 2048 procs), for benchmarking high-performance computing
is available in the new directory ~abinit/tests/hpc .
Not yet tested automatically, but this future capability is prepared.
By M. Torrent.
D.3 The tutorial on the temperature-dependent electronic structure has been imported from the ABINIT wiki to the
usual location ~abinit/doc/tutorial and suppressed from the Wiki. However, it is not yet operational.
Work is also going on on tutorial fold2bloch.
By X. Gonze.
D.4 Interfacing with TRIQS 1.4 (instead of 1.3).
By O. Gingras, B. Amadon and J.-M. Beuken.
D.5 Anaddb can now interpolate and print out the DDB onto an arbitrary set of q-point.
The same procedure was used to produce the phonon band structure.
Now, with the input variable prtddb, anaddb will produce both the _DDB file and the _DDB.nc files, the latter being separated for each q-point.
By G. Antonius.
D.6 On-going work on hybrid functionals : speed-up of the SCF loop, computation of stresses,
joint computation of forces and stresses, downsampling the wavevectors.
By X. Gonze and F. Jollet.
D.7 On-going work on the implementation of the TDEP algorithm (temperature dependent sampling).
By J. Bieder, F. Bottin and Y. Bouchet.
D.8 Replacements of http:// by https:// in many documentation files.
By J.M. Beuken.
D.9 Test of non-magnetic LDA+U and LDA+U+SO.
See the new test v5#16
By M. Torrent.
D.10 Make LDA+U and local EX-exchange compatible with nspden=1/nspinor=2
By M. Torrent.
D.11 Test of the Velocity Verlet algorithm ionmov=24
See the new test v8#13
By S. Prokhorenko.
D.12 Make thermally occupied supercell of a given size, with input variable thermal_supercell.
See test v8#46
By M. Giantomassi
D.13 Write dielectric tensor to anaddb.nc when only perturbations w.r.t. electric field are present; Test for nlflag=2,3
Test the computation of the nonlinear coefficients and first change of dielectric tensor.
See test v8#47-50
By F. Naccarato.
D.14 Ongoing work : Raman intensities, in the PAW case, using DFPT.
By L. Baguet and M. Torrent.
D.15 Ongoing work on the multibinit project.
New hist storage.
New tests paral#101-102, to test the anharmonic part.
Rationalization of supercell treatment with multibinit
By A. Martin, M. Verstraete and Ph. Ghosez.
D.16 On-going work on the extension of DFPT within non-collinear magnetism.
By F. Ricci, S. Prokhorenko, M. Verstraete, M. Torrent and E. Bousquet.
D.17 On-going work on DFPT with magnetic field perturbation (Zeeman field).
By S. Prokhorenko and E. Bousquet.
D.18 Begin transport epc calculations within the eph part of the code.
By M. Verstraete.
D.19 Improvements for the reading and initialization of density (esp. nspden=4).
By M. Torrent.
D.20 New interface to the build system and new ac8 config file format.
By Y. Pouillon.
D.21 Store fold2bloch results in NetCDF format.
Add new option to cut3d to convert DEN/POT from Fortran to netcdf
By M. Giantomassi.
D.22 Add mdtemp in the _HIST file. This can be useful (mandatory) for post processing MD/PIMD
Add imgmov in the _HIST file. Convenient to know if it is PIMD or NEB/string for postprocessing
By J. Bieder.
D.23 Use inversion symmetry if nspden == 4 and NC
By M. Giantomassi.
D.24 Update elastic tutorial
By J. Zwanziger.
D.25 Add LO-TO terms to netcdf files
By M. Giantomassi.
D.26 Numerous miscellaneous additional bug fixes and improvements of documentation by :
G. Antonius, J. Bieder, M. Giantomassi, F. Jollet,
G. Petretto, N. Pike, Y. Pouillon, M. Verstraete, M. Torrent.
</pre>
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