mirror of https://github.com/abinit/abinit.git
219 lines
8.9 KiB
HTML
219 lines
8.9 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) 2002 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 .
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</h5>
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<pre>
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Many thanks to the following contributors to the ABINIT project
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between November 2001 and February 2002:
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J.-M. Beuken, J.-F. Brie're, M. Cote', R. Caracas,
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G. De Cock, T. Deutsch, Ph. Ghosez, F. Jollet,
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B. Magne, M. Mikami, V. Olevano, J.-Y. Raty, V. Recoules, A. Roy,
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L. Sindic, S. Tausendpfund, M. Torrent, M. Verstraete,
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M. Veithen, G. Zerah
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I think 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 3.3, released on March 8, 2002.
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Changes with respect to version 3.2 :
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A. Changes for the installation.
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B. Most noticeable changes in the package
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C. WARNINGS.
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D. Other changes.
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__________________________________________________________________
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A. News concerning the installation.
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A1. Files for installation on MAC under OS X are available
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(~abinit/Machine_dept_files/MAC/makefile_macros.macosx).
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The files previously needed for previous versions of MacOS
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have been deleted.
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(JMB + XG)
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A2. The automatic testing has been made much more portable, so that
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the fldiff files are usually much easier to decipher (XG)
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New commands to make the automatic tests are available :
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make tests_allseq
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make tests_dev
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(Just type make dev to have a brief explanation,
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or see the end of the section "How to make the other tests ?"
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in the installation notes for v3.3)
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A3. New directories have been created :
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Src_3paw (for Projector Augmented Wave routines - FJ and MT),
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Src_7lwf (for Lattice Wannier Functions, RC).
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A4. The abinit Web site is now located at https://www.abinit.org
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__________________________________________________________________
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B. Most noticeable changes.
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B1. A MPI band-by-band parallelism for the ground state calculations
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has been coded by Aline Roy.
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See the input variables nbdblock (should be equal to the
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number of processors the user wishes for this
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parallelisation), and wfoptalg (that should be equal to 1).
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The code must have been compiled with the
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MPI flags in the makefile_macros for this option to be available.
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This parallelization can be used at the same time as the MPI k-point
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parallelisation, the MPI spin-parallelisation, or the OpenMP
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parallelisation over plane wave coefficients.
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WARNING : although this is an exciting new feature,
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the algorithm used in this parallelisation will likely be efficient
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only for a quite small number of processors (lower than 10 ?).
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Also, we have NOT worked on the decrease of the memory needs.
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Another type of algorithm is presently under study by Christophe Audouze
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and Francois Alouges.
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However, we hope that it will be a very useful parallelisation
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as soon as the parallelisation over k points is not interesting
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(especially when nkpt=1 !!). Further developments are likely
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in v3.4 . Still, if you want to be testers of this
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possibility, please go on ...
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B2. Improvements for Time-Dependent DFT for excited states (iscf=-1).
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The option mkmem==0 allows now to store
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the real space wavefunctions on disk : it is possible to
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use TDDFT for much bigger systems than previously. This has been
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done by J.-Y. Raty, who has tested SiH clusters with about 70 atoms.
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Also, the possibility to restart the calculation has been implemented.
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This has also been done by J.-Y. Raty.
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The computation of Cauchy coefficients has been implemented
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and a new test of TDDFT, for N2, is available (both by XG).
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B3. New GGAS are available (however, corresponding pseudopotentials
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should still be generated) :
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- ixc=14 => revPBE of Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998)
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- ixc=15 => RPBE of B. Hammer, L.B. Hansen and J.K. Norskov,
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Phys. Rev. B 59, 7413 (1999)
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- ixc=16 => HCTH functional of F.A. Hamprecht, A.J. Cohen,
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D.J. Tozer and N.C. Handy, J. Chem. Phys. 109, 6264 (1998).
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The latter should be particularly accurate for chemical
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applications (outperforms the B3LYP in the energetics of
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small molecules). (XG)
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B4. Response functions are available for different GGAs :
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PBE and associated functionals : ixc=11,12,14,and 15.
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The tests have been quite intensive.
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It has been checked with spin-polarized or not,
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non-linear XC correction or not, also q=0 or not, or electric field.
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See Test_v3, test cases #7,8,16,17,18, 62-66.
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The memory needs have not yet been optimized.
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(XG)
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B5. The localization tensor
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(see C. Sgiarovello, M. Peressi, and R. Resta, Phys. Rev. B 64,
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115200 (2001)), has been coded by M. Veithen,
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as well as the band-by-band decompositions of the Born
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effective charges (see Ph. Ghosez and X. Gonze,
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J. Phys.: Condens. Matter 12, 9179 (2000)), and the
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localization tensor (see M. Veithen, X. Gonze, and Ph. Ghosez,
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AIP proceedings, to be published).
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However, at the level of the localisation tensor, no symmetry
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is yet used, so that its use is not straightforward,
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contact Marek Veithen if you want to use it.
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B6. The computation of the optical conductivity tensor using
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the Kubo-Greenwood formula has been coded by V. Recoules (in
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collaboration with G. Zerah). It is available as a new utility :
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conducti . See Test_v3, cases 68 (ABINIT preparation)
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and 69 (conducti run). A comprehensive documentation
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is still to be written.
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__________________________________________________________________
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C. WARNINGS
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C1. Switch to 1998 Recommended Values of the Fundamental Constants.
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This typically changed the values of many quantities
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by one part per 1.0d5 . See ~abinit/src/*/defs_basis.f
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By the way, the use of conversion factors defined in defs_basis.f
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has been enforced in several routines. (XG)
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C2. Two differences in the protocol for developpers, see the
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~abinit/doc/developers/collab document.
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1) The list of routines allocated to one developper is not
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needed anymore : the use of CVS is sufficiently effective
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at merging time. Still the concept of "task" remains :
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two developers should work on the same functionality
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of ABINIT
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2) The delivery of the output of the automatic tests is now
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mandatory. To help this, the automatic tests
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can be executed now using the command
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make tests_dev
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in the ~abinit directory. This command produces
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a "summary_tests.tar.gz" to be mailed with the modified
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routines, comments, new automatic tests, new documentation,
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etc ...
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__________________________________________________________________
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D. Other changes (or on-going developments, not yet finalized).
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D1. A package (in development) towards the use of autoconf
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has been contributed by STausendpfund.
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D2. JF Briere (in collaboration with M Cote) has developped
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the use of the Data Explorer (IBM) freeware to analyze the results
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of ABINIT, via cut3d, especially the analysis of wavefunction
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files.
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D3. The ROBODOC list is now established automatically, and
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the script abirules can be used to check or to enforce
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more features than previously
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(e.g. the change of the copyright year 2001 -> 2002
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has been done automatically).
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(contributed by Luc Sindic)
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D4. Test 8 has been created (spin-parallel) (XG)
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D5. The work on the GW part of ABINIT continues : many
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small modifications or bug elimination (Valerio Olevano)
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D6. Different input variables, whose dimension are energies or
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lengths, can now be input with an alternative unit than atomic units.
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(XG)
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For example, acell can now be specified in Angstrom.
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This is explained in ~abinit/doc/users/abinis_help.html , section 3.2,
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see the description of the 'ENERGY' and 'LENGTH' characteristics
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of input variables. See also the input variables acell,
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ecut, tsmear, ..., and the tests cases Test_v3#52 and 53.
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Also, logical and character values in input files
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are now allowed in response to selected token.
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See also Test_v3#52 and 53. Until now, the latter is not particularly
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useful, and the documentation is still lacking.
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However, this is a step towards being able to read parts of the
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SIESTA and GAUSSIAN input files.
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D7. Implementation of lattice Wannier functions was started,
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by Razvan Caracas. See the Src_7lwf directory, and Src_main/lwf.f .
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D8. More URLs in Infos/other_codes and Infos/Miscellaneous/Crystals,
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from MMikami
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D9. Bugs removed : G. DeCock, M. Verstraete, M. Mikami, G.-M. Rignanese,
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T. Deutsch and some of the above-mentioned collaborators.
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</pre>
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