mirror of https://github.com/abinit/abinit.git
244 lines
10 KiB
HTML
244 lines
10 KiB
HTML
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<head>
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<title>Release notes</title>
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</head>
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<body>
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<h5>Copyright (C) 2010-2025 ABINIT group (XG)
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<br> This file is distributed under the terms of the GNU General Public License, see
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~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
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http://www.gnu.org/copyleft/gpl.txt </a>.
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<br> For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
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</h5>
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<pre>
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Many thanks to the contributors to the ABINIT project
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February 2011 and June 2011. These release notes
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are relative to improvements of ABINITv6.8 with respect to v6.6.
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The list of contributors includes :
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F. Abreu, B. Amadon, A. Berger, J.-M. Beuken, F. Bruneval, D. Caliste, K. Delaney, C. Espejo,
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G.A. Franco, G. Geneste, M. Giantomassi, X. Gonze, Jiawang Hong, A. Jacques,
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L. He, A. Knyazev, S. Le Roux, A. Lherbier, F. Liu, M. Mancini, T. Nishimatsu, M. Oliveira,
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S. Ponce, Y. Pouillon, G.-M. Rignanese, A. Romero,
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M. Torrent, M. Stankovski, M. Verstraete, D. Waroquiers, J. Zwanziger .
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It is worth to read carefully
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all the modifications that are mentioned in the present file,
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and examine the links to help files or test cases ...
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This might take some time ...
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(Please note the WARNINGS !)
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Xavier
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__________________________________________________________________
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Version 6.8, released on June 27, 2011.
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Changes with respect to version 6.6 :
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A. WARNINGS.
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B. Most noticeable achievements (for users)
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C. Changes in the package, for developers
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D. Other changes (or on-going developments, not finalized)
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__________________________________________________________________
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A. WARNINGS AND IMPORTANT REMARKS
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A.1 The default value for optforces has been changed (to 2).
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 The meta-GGA in the LibXC exchange-correlation library can now be used with ABINIT,
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in the norm-conserving case (not yet PAW), in the spin-non-polarized and collinear spin-polarized case
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(not yet non-collinear case).
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Some problems with the self-consistency are still present, though mostly for large cells and/or
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systems with a low symmetry.
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See the input variable ixc, and tests v6#33, libxc#06,07,08, and the associated comments in the libxc README.
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Work done by A. Lherbier and M. Oliveira.
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B.2 The GGA XC kernels from libxc can now be used with ABINIT,
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in the norm-conserving case and in the PAW case (only if pawxcdev=0 is set in input file),
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in the spin-non-polarized and collinear spin-polarized case
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(not yet non-collinear case).
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See the input variable ixc, and tests libxc#11, 12, 13
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By F. Liu, L. He, G.-M. Rignanese and Marc Torrent
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B.3 PAW+libxc is now allowed, see test libxc#10 (prepared by JZwanziger).
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To be used together with ATOMPAW+LibXC
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Work by M. Torrent
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B.4 A GUI for ABINIT has been set-up. It is available in the subdirectory "gui". Please, consult the README file
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for some instruction on how to use it.
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Work done by F. Abreu. Integrated in the build system by Y. Pouillon.
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B.5 The definition of the set of q points (for phonon calculations) for different datasets can now be done in the same
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spirit as for the generation of k points, that is,
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based on the input of a homogeneous grid of points.
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Related input variables : qptopt, ngqpt, nshiftq, shiftq, qptrlatt, iqpt.
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By X. Gonze
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See the automatic tests Tv6#35 and 78.
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B.6 The computation of the temperature-dependence of the electronic structure
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within the rigid-ion approximation (DFPT implementation, improving upon the Allen-Heine-Cardona approach)
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has been parallelized, and is much easier to use than before, thanks to modifications
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of ANADDB (input variable thmflag 5 to 8). An imaginary shift of the difference of energy
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(input variable elph2_imagden)
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allows to avoid the divergence of the denominator.
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By X. Gonze
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See automatic tests v6#37-40 and v6#68-69. And paral#AB for the parallelism.
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B.7 RPA calculations can be done now with extrapolar trick, saving a large amount of CPU time.
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The parallelism for the RPA functional with numerical integration has been implemented.
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Test cases are still to be provided.
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By F. Bruneval
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__________________________________________________________________
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C. Changes for the developers
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C.1 A new subdirectory of tests has been introduced, called "unitary". At present only FFT are tested.
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The purpose is to be able to test quickly a large number of options in a subset of routines
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that form an inner library of ABINIT.
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By M. Giantomassi
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C.2 A link checker has been activated, to enforce correctness of the hyperlinks in the HTML documentation of ABINIT.
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NOTE : It detects correctly all the broken links with target INSIDE of the ABINIT package.
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The correct detection of the broken links OUTSIDE of the ABINIT package is problematic,
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as they do not depend on us, and some Web site can be temporarily down. So, the check of
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external links has not been activated.
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By J.-M. Beuken.
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C.3 Woopy is a new slave for the test farm, under Windows.
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A new on-demand mechanism for testing ABINIT on the Web has been set-up, with address
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http://wwwold.abinit.org/on_demand
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The new slave ktulu is also available, to test debian/ubuntu packages.
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By J.-M. Beuken, and A. Jacques.
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C.4 Introduced a new subdirectory of tests, called tutoplugs, for testing the plugins when used in tutorials.
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By X. Gonze
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__________________________________________________________________
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D. Other changes
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(or on-going developments, not yet finalized).
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D.1 A new automatic test (Tv6#94) and new input variables (bs_hayd_term and bs_nstates)
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have been introduced for the Bethe-Salpeter Equation part of ABINIT.
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Work in progress : model dielectric function, Haydock approach,
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the potting of excitons, the Haydock method for pseudo Hermitian matrices,
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approximated DOS with Haydock method, post-processing tools for BSE calculations,
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BSE with collinear spin.
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Test cases to be provided ...
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By M. Giantomassi.
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D.2 The input variable vdw_nfrag and vdw_typfrag have been introduced,
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related to Silvestrelli approach to van der Waals interactions.
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Also, added spin polarizarion support for vdW-Wannier.
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This is in the frame of an on-going effort to provide vdW functionals for ABINIT.
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Also, on-going effort to have VdW-DF interfaced with ABINIT.
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Work by C. Espejo, Y. Pouillon, AH. Romero and X. Gonze.
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D.3 New input variables getpawden and irdpawden have been introduced.
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No documentation and no tests provided though ...
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D.4 New input variables cd_halfway_freq, cd_max_freq, cd_subset_freq,
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gw_use_freqre_tangrid have been introduced.
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See the test case libxc#14 to be activated soon.
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D.5 Phonon calculations using DFPT can now be done reliably with the PAW methodology,
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for the insulating case. This is still in beta testing. Some systems (with peculiar symetries)
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may not work.
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The metal case is operational (under the same conditions), except for q=0 (not fully implemented).
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The electric field response was already available previously.
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Still, for the time being, mixing of electric field and atomic displacement is not allowed.
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Work done by M. Torrent.
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See the test v6#62.
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D.6 On-going big restructuration of the routines involved in the change
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of the atomic coordinates and cell parameters (called by gstate.F90, linke brdmin.F90), also coupled with on-going
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changes to accomodate the images (above gstate.F90).
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Defines the use of NETCDF files, also ETSF-IO , for the restarts.
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See section C.3 of v6.4 release notes.
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By G.A. Franco .
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D.7 Atomic projection of the phonon band structure.
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See test v6#76, with input variables natprj_bs and iatprj_bs .
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By M. Verstraete.
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D.8 Add support for acml (4.4.0) in the build system
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By A. Jacques.
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D.9 Introduce occopt=8, with linearly changing occupation numbers between two limits.
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By X. Gonze.
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D.10 Work on the interfacing with xyz , poscar and CML files.
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By M. Verstraete.
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D.11 A genetic algorithm to find new structures is under development.
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(see D.13 of the 6.4 release notes)
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By AH. Romero and X. Gonze
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D.12 Memory optimization of the mrgddb tool
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By S. Poncé.
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D.13 Automatic computation of mqgrid (default is 0).
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By D. Waroquiers
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D.14 Work on library extraction.
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By D. Caliste
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D.15 Work on the input variable zeemanfield.
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By Kris Delaney.
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D.16 Work on the Effective Energy Technique by A. Berger.
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D.17 Added directory psps to interface with the pseudopotential generation and testing project.
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Also populated with some scripts.
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By A. Jacques, D. Waroquiers, M. Stankovski, and X. Gonze.
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D.18 Work in progress for the implementation of the Path Integral Molecular Dynamics algorithm for the
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ionic degrees of freedom, combined with DFT for the electronic degrees of freedom.
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Also, parallelism over the images.
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(see D.7 of the 6.4 release notes)
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By G. Geneste and M. Torrent
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D.19 The use of an extrapolation scheme to decrease the number of k-points needed for Berry phase
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calculations, finite electric fields and Raman intensity is in progress.
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Test v6#20 . Input variable berrystep.
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By S. Le Roux.
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D.20 The use of LDA+Dynamical Mean Field Theory is in progress.
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(see D.6 of the 6.4 release notes)
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Test v6#51.
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By B. Amadon
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D.21 On-going effort to provide vdW functionals for ABINIT.
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Silvestrelli approach is working.
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See input variables vdw_xc (=10 for Silvestrelli approach), vdw_nwan and vdw_supercell .
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Also, the XC functional C09 (ixc 24), for use with the Silvestrelli approach, has been coded.
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Available in v6#12, 13.
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Also, a new directory to test vdwxc has been created. At present Tvdwxc#10 is working.
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(see D.7 of the 6.4 release notes)
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Work by C. Espejo, Y. Pouillon, AH. Romero and X. Gonze.
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D.22 Work on SCPhonons going on.
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By M. Verstraete
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D.23 Related to B.3, the maximal number of datasets that can be treated by ABINIT has been
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increased from 99 to 9999. In a double-loop case, the maximum number for the
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first (outer) loop index is 999, while for the second (inner) loop it is 9.
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By X. Gonze
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See the automatic tests Tv6#34.
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D.24 Numerous miscellaneous bug fixes (to the sources, as well as to the build system, including the plug-ins),
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and improvements of documentation by
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A. Berger, J.-M. Beuken, F. Bruneval, D. Caliste,
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G.A. Franco, M. Giantomassi, X. Gonze, Jiawang Hong, A. Knyazev, A. Jacques, S. Le Roux,
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A. Lherbier, M. Mancini, T. Nishimatsu, S. Ponce, Y. Pouillon, G.-M. Rignanese,
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M. Torrent, M. Stankovski, M. Verstraete, J. Zwanziger .
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</pre>
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