mirror of https://github.com/abinit/abinit.git
209 lines
9.2 KiB
HTML
209 lines
9.2 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) 2003 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 June 2003 and September 2003 :
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J.-M. Beuken, M. Boulet, F. Bruneval, M. Cote', A. Garcia, D. Hamann,
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J. Jansen, F. Jollet, G. Jomard, J. Junquera, M. Mikami,
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A. Oganov, P. Ordejon, D. Prendergast, L. Sindic, J.-M. Soler,
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M. Storr, M. Tijssens, M. Torrent, D. Vanderbilt, M. Veithen, M. Verstraete,
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E. Willighagen, X. Wu
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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 4.2, released on September 23, 2003.
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Changes with respect to version 4.1 :
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A. WARNINGS.
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B. Most noticeable achievements (for users)
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C. Most noticeable 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. The header of the wavefunction, density and potential
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files have been changed, and contain now the additional information concerning
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the STM voltage bias (stmbias)
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See the description of the new header in section 6.4 of abinis_help.html .
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The files containing the old header should still be read
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correctly (so, there is backward compatibility, as usual).
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A2. The pseudopotential section of the DDB now contains the "usepaw"
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variable.
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A3. The total energy in the PAW code has been redefined : a core charge
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term has been added between v4.2.2 and v4.2.3 .
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__________________________________________________________________
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B. Most noticeable achievements
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B1. The strain perturbation is now available, for both uniaxial and
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shear cases, with access to the "rigid-ion" elastic constants,
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second-derivatives of the total energy with respect to strain,
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and the "internal strains" mixed second-derivatives of the
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total energy with respect to strain and atomic positions.
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We thank D. Hamann for this "tour-de-force". There are still limitations
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in the use of this strain perturbation : insulators only, LDA only,
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non-spin-polarized systems, no spin-orbit coupling.
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pointer to html ... Additional tests have been performed by Xifan Wu
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Related automatic tests : Test_v4 #61-#63 .
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B2. A new utility "macroave" has been provided by J. Junquera and P. Ordejon (including
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routines by J. Soler and A. Garcia).
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The Macroave program implements the macroscopic average technique,
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introduced by A. Baldereschi and coworkers
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(A. Baldereschi, S. Baroni, and R. Resta, Phys. Rev. Lett. {\bf 61}, 734 (1988) ),
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to analyse heterojunctions.
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This method relates microscopic quantities, typical outputs of first-principles codes,
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with macroscopic magnitudes,
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needed to perform electrostatic analysis.
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Within this methodology, one is able of washing out all the
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wiggles of the rapidly-varying functions of position (resembling
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the underlying atomic structure) of the microscopic quantities,
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blowing up only the macroscopic features.
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See the content of the ~abinit/Infos/Macroave_Docs directory .
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Related automatic tests : Test_v4 #40-#45 .
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B3. As concern the PAW project, Marc Torrent, Francois Jollet and Gerald Jomard
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have written a translator allowing to use N. Holzwarth and co-workers
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PAW-potential generator in ABINIT. They have fully documented this translator in
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https://www.abinit.org/ABINIT/AtomPAW2Abinit-Manual-html/HolzwarthPAW.htm
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The translator is available on the ABINIT Web site, at
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https://www.abinit.org/ABINIT/AtomPAW2Abinit-Manual-html/AtomPAW2Abinit.tar.gz
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Tests show excellent agreement with available results for several solids.
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For information :
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- they have also generated other PAW-potential files, based
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on David Vanderbilt's ultrasoft pseudopotential generators (details to be provided
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later ...), that can be used by ABINIT ;
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- the PAW part of ABINIT seems to be quite stable now
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As announced in v4.1, the PAW part of ABINIT is available for BETA TESTING,
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although forces and stresses remain still to be implemented.
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Two pseudopotentials are available in ~abinit/tests/Psps_for_tests, while
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for other pseudos ... use the translator !
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Note the Warning A3.
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B4. It is now possible to build the charge density corresponding to the states
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close to the Fermi energy, below or above, in a range of energies specified
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by the input variable stmbias (see also A1), and print it, thanks to the input variable
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prtstm. Such a charge density map allows to build approximate
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Scanning Tunneling Microscope profiles of a surface.
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Later, such an analysis should be provided in cut3d.
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Also, more accurate treatments of STM might be developed in the future.
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Related automatic tests : Test_v4 #46 .
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__________________________________________________________________
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C. Most noticeable changes for the developers
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C1. The derived datatype anaddb_dtset is now used to contain
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all the input variables inside anaddb. So, the anaddb utility
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main routine has been simplified. In the future,
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the creation of new input variables and their transfer to inner routines
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will be easier. Routines that were modified : anaddb.f,
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invars9.f, outvars9.f, defs_common.f, thm9.f, mkifc9.f, diel9.f
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C2. The new directory Lib_macroave has been created.
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This directory contains library subroutines used
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by the macroave utility, see B2.
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C3. The variable "nfft" is now the number of points treated by that
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particular processor, in the framework of the space parallelism
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(or FFT parallelism - these terms will be used as equivalent).
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The total number of FFT points is "nfftot".
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The variable "npw" (or similar variables) is now the number of
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planewaves treated by that particular processor. The total
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number of planewaves is "npwtot".
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A new input variable "exchn2n3" has been introduced, in order
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to develop the use of the new FFT routines, that are parallelized.
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The exchange of y and z for the spreading of planewaves is operational.
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The document ~abinit/doc/developers/FFT_in_parallel
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describes the steps to be taken, at this stage of the
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FFT parallelism development.
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At present, the space (or FFT) parallelism is not yet available,
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but developers should pay attention to the nfft/nfftot
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and npw/npwtot distinctions:
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the space parallelism should be available in a few months.
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Also, operations that involve global treatment of the space
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(like scalar product of plane waves,
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or computation of average potential) should be
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made by relying on the routines contained in the Src2_spacepar
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directory, that will soon be parallelized over the space.
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These are mostly basic numerical routines, in the
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spirit of BLAS, but adapted to wavefunctions or
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density and potentials, in which one has to take
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into account, on one side, the nspinor, isrtwfk, nspden
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or cplex characteristics, and, on the other side,
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the specific spread of the components in G- or R- space
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for parallelisation.
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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. ABINIT can now be used under OpenVMS. The needed modifications
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have been made by JJansen.
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D2. The input variable "dosdeltae" has been introduced. It allows
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to control the grid of energy on which the DOS is computed.
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D3. Improvements to the Infos directory content (FAQ, Miscellaneous)
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have been made by Mikami-san.
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D4. The input files and README of the Test* and Tutorial directories
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have been included in the binary tar.gz file. This library
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of input files can prove very useful to people who are directly
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dumping binaries from the Web site.
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D5. The makefile_macros file for the T3Efhi has been removed, as well as
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all occurences of the T3Efhi CPP definition, in abinit. Actually, that
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feature had been produced at the time when the compiler of that particular
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CRAY T3E was buggy, and unable to compile correctly opernl4a .
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D6. Discussion notes by D. Vanderbilt and Xifan Wu : systematic treatment
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of crystal displacements, strains and polarization.
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~abinit/Infos/Theory/lr.pdf
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D7. A library of input files is now available on the Web. It is the
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set of input files present in Test_fast, Test_v1, Test_v2, Test_v3 and Test_v4.
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Later, one should have a "How To" section in the Web page, referring to
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these input files.
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D8. The preparation of GW calculations can now be done in parallel (debugging
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of outstat.f by M. Torrent)
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D9. Availability of static binary executables for P6 (for both IFC and PGI compilers)
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D10. Bug fixes, small modifications, etc ... by M. Boulet, M. Verstra,
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E. Willighagen, M. Storr, M. Cote, M. Veithen, M. Tijssens, D. Prendergast,
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L. Sindic, A. Oganov, J.-M. Beuken, F. Bruneval.
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</pre>
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