mirror of https://github.com/abinit/abinit.git
303 lines
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HTML
303 lines
14 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) 2008 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 August 2006 and February 2007. These release notes
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are relative to improvements of ABINITv5.3 with respect to v5.2.
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The list of contributors includes :
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B. Amadon, P.-M. Anglade, M. Arai, M. Beland, F. Bottin, P. Boulanger, M. Boulet,
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F. Bruneval, D. Caliste, J.-P. Crocombette, T. Deutsch, L. Diaz, L. Genovese,
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A. Ghasemi, M. Giantomassi, S. Goedecker, D. Hamann, T. Hoefler, F. Jollet,
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S. Mazevet, M. Mohr, A. Neelov, V. Olevano, Y. Pouillon, V. Recoules,
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G.-M. Rignanese, D. Sangalli, S. Sarholz, R. Shaltaf, M. Torrent,
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M. Verstraete, G. Zerah, O. Zilberberg
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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 5.3, released on January 21, 2007.
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Changes with respect to version 5.2 :
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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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A1. Several default values have been changed.
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The old behaviour of the code can be obtained by specifying by hand, in the
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input file, the old default values.
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The list of changed variables for abinis/abinip is as follows ...
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iscf 7 in the norm-conserving case, 17 in the PAW case (previously 5 and 14)
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prtden 1 (previously 0)
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prteig 1 (previously 0)
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chkexit 0 (previously 1 for the sequential version, and 2 for the parallel version)
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nstep 30 (previously 1)
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For anaddb, some input variables were also changed :
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asr 1 (previously 0)
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symdynmat 1 (previously 0)
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The input files of the automatic tests have been appended, as needed, by the old default values
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of variables (in most cases, only iscf !). Gradually, this should be suppressed, to test preferably the default
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values, but it will take some time to update all the reference files.
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A2. The automatic test directory for the tutorial "~abinit/tests/tutorial"
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has been split in two directories : one with the old name, and a new
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"~abinit/tests/tutorespfn", with all the tutorials that use
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the response function (phonon/homogeneous electric field/strain) part of ABINIT.
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A3. In GW calculations, the plasmon-pole model 2 was coded for materials with an inversion symmetry,
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but applied irrespective of this constraint. Its generalisation to materials
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without an inversion symmetry has been coded, see D12. As a consequence
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numerical results for materials without an inversion symmetry might change. For SiC,
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changes are on the order of 0.05 - 0.1 eV.
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A4. The default value for the configure option smart-config has been set to "no"
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A5. There has been improvement of the MPI support, by Yann Pouillon.
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Note that "--enable-mpi=yes" is now the default and triggers auto-detection.
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Note that this auto-detection nevertheless expects "--with-mpi-prefix" to be filled
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(and no other "--with-mpi-*" will be read). By contrast with "--enable-mpi=force",
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auto-detection is by-passed, and "--with-mpi-*" are to be set manually.
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So, the behaviour of the build system has changed in this respect.
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The user/developer might have to update his config file (hostname.ac file)
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accordingly. More information to be found in the directory ~abinit/doc/config ,
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in the file addendum-mpi.html .
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 DFT+U (LDA+U / GGA+U) has been implemented within the PAW framework,
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and is now available in production.
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A short documentation is available in dev/users/HowtodoLDA+U.txt
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See also test case v5/t08 and input variable usepawu.
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Work done by B. Amadon and coworker F. Jollet.
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B.2 The Band/FFT parallelisation is available, for testing purposes,
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for a specific combination of run parameters, see the input variables
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npfft, npband (+ others, like fft_opt_lob). This parallelisation
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has been developed by F. Bottin and G. Zerah, using the S. Goedecker
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FFT routines, with also some initial help by M. Boulet (and T. Hoefler).
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Preprocessing flags -DSCALAPACK and -DMPI_FFT are needed.
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Do not use the -DMPI preprocessing flag.
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A typical input file can be found in ~abinit/tests/paral/t_bandfft.in .
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With this input file, a 300 speed-up has been demonstrated, on 468 processors.
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B.3 The thermal conductivity (phonon transport, limited by electron-phonon
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collisions), and the electrical conductivity (electron transport,
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limited by electron-phonon collisions) can now be computed inside anaddb.
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This has been developed by JP Crocombette, with help by M. Verstraete and F. Jollet.
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These functionalities are activated by the anaddb input variable ifltransport .
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Automatic test should be provided.
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B.4 The electrical conductivity, the thermal conductivity, and the thermopower
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(electron transport, high temperature, Kubo-Greenwood formalism), can be computed
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using PAW. The input variable prtnabla must be activated.
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Notes on the use of these features and their implementation can be found in
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~abinit/doc/users/conductivity_paw_manu.tex (see also the
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similar notes for the norm-conserving pseudopotential case,
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~abinit/doc/users/conducti_manual.tex).
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This implementation has been realized by S. Mazevet, with help by
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V. Recoules, M. Torrent, and F. Jollet.
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Automatic test should be provided.
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B.5 Spin-polarized systems can now be treated in GW (nsppol=2).
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Also, Symmorphic symmetries are now used in the GW part of ABINIT in order to reduce
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the time needed for the computation of chi and sigma at q points
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that are invariant under some symmetry operations.
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See the input variables symsigma and symchi.
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An automatic test is provided : v5#62 (BCC hydrogen)
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Note 1 : the default is such that these savings are not activated,
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this should be changed ...
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Note 2 : parallelism over bands in GW is not compatible with nsppol=2 as of v5.3.0)
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Contribution by M. Giantomassi.
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B.6 ( WARNING : the parallelism over bands appear not to give exactly the same
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result as the sequential version. Hence, it has been temporarily made unavailable,
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except for expert users ... )
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Parallelism over bands is available for GW. See the input variable gwpara.
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This parallelism allows for memory savings, and is quite efficient.
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At present, either the band parallelism or the k point parallelism is available
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in GW, they cannot be used simultaneously.
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This has been implemented by R. Shaltaf.
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(Note, however, that parallelism over bands in GW is not compatible with nsppol=2 as of v5.3.0)
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Automatic test for band parallelism : paral#N
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B.7 ABINIT is able to produce the different kind of files that follow the Nanoquanta/ETSF
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file format specification (http://www.etsf.eu/fileformats) :
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density/potential files and wavefunction files.
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This NetCDF-based fileformat is intended to be the standard file format for exchanging
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data between the softwares of the nanoquanta EU Network of Excellence.
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At present, they can be read by the V_Sim visualization program
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(http://www-drfmc.cea.fr/sp2m/L_Sim/V_Sim/index.en.html).
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The implementation has been done by D. Caliste, with some help by Y. Pouillon,
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and is based on a library developed by D. Caliste for Nanoquanta.
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See the tests contained in the new directory tests/etsf-io .
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The use of Nanoquanta/ETSF file specification is activated by the
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use of the input variable accesswff set to 3.
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ABINIT needs to be compiled with the NetCDF and etsf-io libraries in order
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to produce these files.
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B.8 This version of ABINIT is able to deal with wavelets
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for representing the wavefunctions. At present, the full SCF loop is working:
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density and total energies are computed. Forces are also computed.
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Only HGH and GTH pseudopotentials are supported.
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This version is still only for developpers.
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Effort from the BigDFT community : S. Goedecker, L. Genovese, T. Deutsch,
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A. Neelov, D. Caliste, A. Ghasemi, O. Zilberberg.
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See C1
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Automatic tests are available in tests/bigdft
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B.9 The Casida approach to excitation energies in case of finite systems
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has been generalized to the (collinear) spin-polarized case, by D. Sangalli,
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in collaboration with GM Rignanese and XGonze.
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See the automatic tests v5#61 and #62.
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B.10 The atomic temperature factors (root mean square expectation values of the
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atomic displacements due to thermal fluctuations) are available.
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This had been initially implemented by C. Lee in RESPFN, the precursor of
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optdriver=2 part of ABINIT (before 1997),
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but has been recently debugged and reinstalled by P. Boulanger.
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This is automatically activated in ANADDB with the input variable thmflag .
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An automatic test (v5#22) has been introduced by P. Boulanger
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B.11. A new tutorial lesson on GW is available.
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It concerns the metallic case, and the computation of spectral functions.
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It has been developed by F. Bruneval.
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__________________________________________________________________
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C. Changes for the developers
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C1. All the names of the directories in src have been changed.
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Most of the directories underwent a trivial change : change
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of the first digit of the name, usually a "0" to "1", e.g. :
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01util is now 32_util . The directory 01managempi
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has been split in three parts : 51_manage_mpi, 12_hide_mpi
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and 59_io_mpi . Some other directories had their level adjusted,
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e.g. 02psp is now 13psp (instead of simply 12psp),
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and 04rsprc is now 65_rsprc. Some other dirs has been created,
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like 21paral_md .
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These changes were needed in order to treat correctly the
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dependencies between directories, for which several misplacements
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had been seen thanks to the use of abilint.
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C2. New directories have been created for the wavelets :
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lib/bigdft to host the BigDFT library
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src/62_wvl_wfs to host new ABINIT routines needed to drive wavelet computations
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See D1
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C3. The dataset content is now copied outsied of driver.F90, by the routine dtsetcopy.F90.
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Warning : the allocated dtset arrays must be deallocated in dtsetfree.F90
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C4. It is now possible to launch sets of tests focused either on PAW,
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GW or TDDFT (Casida approach). In the test directory, issue :
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make tests_paw (or the other possibilitites tests_gw or tests_tddft)
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Documented : in tests dir, issue make help
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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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D1. Many bug fixes for the build system, from Y. Pouillon.
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D2. Hessian and DIIS for geometry optimization, by D. Caliste .
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When ionmov=20 . Under development, not yet working.
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No documentation, no automatic tests.
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D3. Improvements of abilint.py , to make it faster. By T. Deutsch.
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D4. Introduced new values for input variable iprcel, for testing
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and development purposes, by PM Anglade
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D5. Modify ABINIT to be able to perform quadruple precision computations,
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by PM Anglade
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D6. New input variable tolrff (SCF convergence tolerance criterion,
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similar aim as toldff, but easier to use), by MVerstraete.
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D7. Cleaning and beautification of the elphon part of ABINIT, by Matteo Giantomassi.
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D8. Improvements of MPIO parallelism, by M Boulet and G. Zerah
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D9. It is possible to compute an "average frequency" for phonons
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(as a function of temperature), that might be used to obtain
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an estimate of the Gruneisen parameter.
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See the associated input variable iavfrq. Developed by M. Torrent.
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Should provide an automatic test ...
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D10. Two new input variables have been introduced in anaddb, for the electron-phonon
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treatment : ep_b_min and ep_b_max . Still to be described.
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D11. A new utility, anascr, is available to analyse the screening
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files produced by GW computations.
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Work done by M. Giantomassi.
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Should provide an automatic test and some documentation ...
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D12. The plasmon pole model 2 needed a modification to work for
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systems without inversion symmetry. This has been implemented
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by M. Giantomassi.
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See tests/v3, case 31.
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D13. A new approach to the computation of the commutator of the non-local
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part of the pseudopotential with the position operator has been
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implemented by M. Giantomassi, with inclvkb=2 .
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Not yet available with the parallelisation over bands.
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Automatic test needed.
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D14. Simple mixing damping of the density mixing for GW self-consistency,
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from F. Bruneval. See the input variable rhoqpmix.
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See tests/v4, case 88 .
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D15. Introduce thmflag=2 in anaddb, by P. Boulanger.
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Used to print phonon frequencies associated with grid 2.
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There should be an automatic test.
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D16. Test of core-level shifts, for NH2-CH3 vs NH3, from GMRignanese
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D17. The PAW approach can take benefit of the antiferromagnetic symmetry.
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This has been coded by M Torrent.
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Still need an automatic test.
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D18. The build system has undergone many minor changes, mostly bug fixes, by Y. Pouillon.
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D19. Cleaning of the old NetCDF implementation, by Y. Pouillon
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D20. Moments of the Eliashberg function are now computed, from M. Verstraete
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D21. Introduction of a new input variable pawstgylm, to allow CPU/storage trading, from M. Torrent
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There should be an automatic test.
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D22. Other bug fixes, by D. Hamann, M. Arai, S. Sarholz, GM Rignanese, V Olevano, D. Caliste,
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T. Deutsch, M. Mohr, L. Diaz, B. Amadon, M. Beland, R. Meyer
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D23. make multi has been improved
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D24. There is a new option to the "configure" script : "enable-cclock", which triggers the use of the C clock for timings.
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</pre>
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