mirror of https://github.com/abinit/abinit.git
197 lines
8.5 KiB
HTML
197 lines
8.5 KiB
HTML
<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) 2009-2025 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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between January 2009 and May 2009. These release notes
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are relative to improvements of ABINITv5.8 with respect to v5.7.
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WARNING : This file is still rudimentary. Style and description
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of contributions should be improved...
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The list of contributors includes :
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B. Amadon, P.M. Anglade, J.-M. Beuken, M. Boulanger, F. Bruneval,
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D. Caliste, T. Deutsch, G.A. Franco, L. Genovese, M. Giantomassi,
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F. Jollet, A. Lherbier, D. Hamann, M. Mancini,
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S. Pesant, Y. Pouillon, T. Rangel, G.-M. Rignanese, M. Verstraete,
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M. Torrent, 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 5.8, released on May 7, 2009.
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Changes with respect to version 5.7 :
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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
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A.1 The default value for kptopt has been changed from 0 to 1 .
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So, if you are interested in doing Gamma only calculations
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(nkpt 1 kpt 0 0 0) you have to insert
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kptopt 0
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in your input file. On the contrary,
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kptopt 1
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is not needed anymore when calculations are done on the basis of
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a grid of k point (with ngkpt or kptrlatt).
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A.2 The default value for kptrlen has been changed from 20 to 30.
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With the above-mentioned kptopt default change, the calculation
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for a solid will proceed by default with a reasonable k point grid.
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A.3 The default value for awtr has been changed from 0 to 1.
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This only applies to GW calculations, when the screening is generated (optdriver=3).
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A.4 In order to improve the portability of the reference tests,
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the procedure to select the q points connecting two k points,
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in the GW part of ABINIT, has been slightly modified. Now,
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the coordinates of the q wavevectors that might be either 0.5 or -0.5
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are preferably chosen to be 0.5, while this was undefined previously
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(and in several cases, -0.5 was obtained). This induced a large modification
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in all the GW reference files, although usually not at the level of the
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quasiparticule energies. This is not always true, and modifications
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as large as 0.01 eV were seen.
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__________________________________________________________________
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B. Most noticeable achievements
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B.0 Note : several core developers have been working on the preparation of ABINITv6.0 ,
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hence the noticeable achievements of the present v5.8. appear to be quite light.
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B.1 The kinetic energy density is available, as well as the electron localisation function.
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Availability for Norm-conserving pseudopotentials only, for
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non-spin-polarized and spin-collinear cases (but not yet non-spin-collinear
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case).
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Input variables : prtkden, prtelf .
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Test cases : v1#21 and v5#31 (for prtken - no test available for prtelf in v5.8.3)
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Other documentation in doc/theory is available, see the ELF and KDEN subdirectories.
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(Contribution from A. Lherbier)
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B.2 In the PAW case, the band structure with band linewidth proportional to the projection of the
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wavefunction on atomic partial waves (either L-decomposed or L,M-decomposed)
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can be generated (fat-band band structure). See the input variable pawfatbnd.
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Test v5#20.
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(Contribution by B. Amadon)
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B.3 Automatic calculation of the processor distribution for a parallel calculation:
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determination of npkpt, npband, npfft and bandpp, by F. Jollet.
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Documentation, automatic tests to be provided... (not easy for the last one).
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The work on the band-FFT parallelism continues, a new preconditioner is available (F. Bottin).
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Scalapack and MPI-IO improvements.
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__________________________________________________________________
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C. Changes for the developers
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C.1 A script to check whether the input variables are documented (in doc/input_variables/*html),
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of tested (in tests/*/Input/*in) has been written by Joe Zwanziger,
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and can be activated by issuing
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make abirules
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in the tests directory.
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C.2 There has been a complete renaming of the subdirectories of the src directory.
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New adopted labelling scheme : xy_name , where xy is a two-digit integer number,
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with the meaning of a level.
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The directories are strictly ordered, the higher level ones calling
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the lower level ones, excluding subdirectories with the same level.
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Separate subdirectories have been created to isolated the routines
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related to hiding the "write" operation, the "stop" operation, and the "timing"
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operation. The definition of the global datastructures dtset and mpi_enreg
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is now done at level 50 (50_abitypes).
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C.3 The systematic constitution of modules containing the definition of objects and associated
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methods has been started, by M. Giantomassi .
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See the directory 27_toolbox_oop, as well as several m_* files in src/*
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C.4 A new testing directory tests/gwdp has been defined. It holds reference
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files obtained with GW calculations with double precision arithmetics (enable_gw_dpc).
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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 The computation of Raman scattering intensities, in the spin-polarized LDA case,
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is under development. Work by Fabiana Da Pieve.
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D.2 The use of Density Functional Perturbation Theory with PAW
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(phonons, ddk, electric field, and magnetic field) is in preparation,
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by M. Torrent, F. Jollet and J. Zwanziger.
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D.3 Tests for the temperature dependence of the electronic structure (including the gap).
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have been provided by P. Boulanger. See tests v5 #26,27,28 .
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D.4 Self-consistent phonon calculations calculations have been implemented, by M. Verstraete.
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Implemented is working, but portable tests and documentation should be provided.
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Test (not yet portable) v5 #90
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Input variables : scphon_temp and scphon_supercell
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D.5 Continued work on GW by Matteo Giantomassi :
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improvement of the treatment of the GW singularity, treatment of G0W0 on top of LDA+U,
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treatment of the optical limit, Arnaud-Alouani treatment of exact expansion for
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oscillators in sigma.F90
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New input variables, not yet documented : gw_nqlwl, gw_qlwl , nomegasi, omegasimax.
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No test either.
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Additional improvement on GW (memory saving) by F Bruneval.
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D.6 New test : v5#71, for one-shot GW with contour deformation technique.
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(prepared by M. Giantomassi).
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D.7 New test : v5#43, for very large grid in x, from PM Anglade.
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D.8 New example configuration files, for MacOSX , Intel XEON, IBM, from JM Beuken.
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D.9 New version of the BigDFT library (1.2.0.1) , from D. Caliste.
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Work by D. Caliste, L. Genovese, T. Deutsch.
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D.10 A new version of the build system, in which MPI is treated like the other libraries,
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is in preparation, by Y. Pouillon
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D.11 Work on the Python bindings, by D. Caliste
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D.12 Improvements of the use of the Wannier90 library and associated doc (T. Rangel, M. Giantomassi)
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In particular, now other file names than wannier90.win can be used.
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D.13 Improvement of the interfacing with Wan-T going on. Use of Wan-T
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in the many-body perturbation case (T. Rangel and G.-M. Rignanese).
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D.14 M. Verstraete introduced the new input variable tsymgkq for anaddb. Test+ documentation to be provided.
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D.15 New input variable for anaddb : tprt_yambo. Test + documentation + author to be provided.
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D.16 Occupation matrix can be imposed within PBE0 (on-site), from FJollet.
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D.17 Work on the recursion approach to high-temperature DFT calculations, by M. Mancini.
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D.18 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 B. Amadon, P.M. Anglade, J.-M. Beuken,
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M. Boulanger, F. Bruneval, D. Caliste, G.A. Franco, M. Giantomassi, F. Jollet, D. Hamann, M. Mancini,
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S. Pesant, Y. Pouillon, T. Rangel, M. Verstraete, M. Torrent, J. Zwanziger
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</pre>
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