mirror of https://github.com/abinit/abinit.git
178 lines
7.2 KiB
HTML
178 lines
7.2 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) 2005-2025 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 .
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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 October 2004 and February 2005:
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M. Beland, F. Bottin, M. Cote, J.-F. Danel, T. Deutsch, D. Hamann,
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S. Hamel, L. Henrard, N. Hine, F. Jollet, G. Jomard,
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J. Junquera, L. Kazandjian, S. Latil, M. Marques, C. Morari, Mikami-san, J.-P. Minet,
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S. Pesant, Y. Pouillon, V. Recoules, G.-M. Rignanese, A. Roy, M. Torrent, M. Towler,
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M. Verstraete, G. Zerah, Y. Zhenhua.
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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 4.5, released on February 14, 2004.
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Changes with respect to version 4.4 :
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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. Bugs have been fixed in the treatment of negative occupation numbers (occopt=6) :
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contributions of negatively occupied states were simply forgotten in the
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pre-v4.5 version. All references of automatic tests with occopt=6 have been modified.
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Bug discovered by MTorrent.
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__________________________________________________________________
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B. Most noticeable achievements, including interfacing with other codes
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Note : in this version 4.5, there are four contributions
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for the interfacing of ABINIT with other codes. They have been listed as most
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noticeable achievements B5-B8. Interfacing ABINIT with complementary codes
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opens new interesting capabilities ...
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B1. PAW : stresses and forces are available (M. Torrent, F. Jollet and
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F. Bottin (CEA-Bruyeres-le-Chatel)). The efficiency of PAW
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has also been improved. The PAW capabilities of ABINIT
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are thus now very close to production level, for the ground state
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calculations. Expert users might
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want to test them, and report their experience to the developers.
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It might still be a bit early to declare that everybody should
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switch to PAW ...
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(Note : response features and GW are not available in PAW)
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B2. The development of the features related to strain perturbation has been completed :
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GGA functionals are available (by D. Hamann). Thus, elastic constants
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and piezoelectric coefficients can be directly computed with GGA.
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See Test_v4 #58 and 59 for GGA. See also the other tests
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of the strain perturbation : Test_v4 #61-70
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(Note : the only limitation left for this perturbation is the unability
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to treat spin-orbit coupling. By the way, this same limitation
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is still present for the response to electric fields.)
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B3. The algorithm "lobpcg" is available as an alternative to band-by-band
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conjugate gradient, from Gilles Zerah. Use wfoptalg=4 . See Test_v4#93 and 94.
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The band-by-band parallelization of this algorithm should be much
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better than the one of the usual algorithm.
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B4. The lifetime of positrons can be computed (from Gerald Jomard and Francois Jollet).
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See ~/Infos/positronmanual.txt . See also the input variables
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"positron" and "ixcpositron", and the Tests_v4#95 and 96.
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B5. ABINIT has been interfaced with WanT (by Christi Morari, helped by Gian-Marco
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Rignanese). See the input variable "prtwant", as well as
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Test_v4#87 . WanT is available under the GNU General Public Licence.
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See http://www.wannier-transport.org .
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Computations of Wannier functions, as well as
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transport properties of nanostructures are made possible.
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By the way, N. Marzari informed us that interfacing with
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his Wannier code (see http://www.wannier.org) is close to operational... see v4.6 ...
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B6. ABINIT has been interfaced with CASINO (QMC code developed by the
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group of R. Needs), by N. Hine and M. Towler .
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Use prtwf=2 . See the Test_v4#90.
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B7. XML pseudopotentials can be read (contribution from JJunquera).
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The same pseudopotentials can be read by SIESTA.
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In order to activate this possibility, you must :
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(1) compile the XMLf90 library from Alberto Garcia
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("make xmlf90" should work on PCs where the PGI compiler is available)
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(2) compile ABINIT with the -DXMLF90 option
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The automatic test is executed thanks to "make testxmlf90".
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This contribution opens the way towards common library of pseudopotentials
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for different codes.
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B8. Cut3D can generate NetCDF output, that can be read by OpenDX.
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Contribution by Simon Pesant and Michel Cote. Contact them
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in case you want to use this feature.
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B9. An ABINIT manual in pdf has been produced by Yao Zhenhua : see
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~/Infos/Manual/abinit_433_manual.pdf .
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__________________________________________________________________
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C. Most noticeable changes for the developers
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C1. The use of NetCDF is progressing :
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(1) makefile_macros files with the needed NETCDF parameters have been generated
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for most platform, by JPMinet.
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(2) a library of routines for use of NetCDF inside ABINIT has been
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set up by Yann Pouillon, see Src_3ionetcdf
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(3) improvements by MVerstraete and YPouillon.
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C2. The xmlf90 library of AGarcia can be compiled with "make xmlf90"
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(PC, with the PGI compiler). It has been used to read XML pseudopotentials
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from JJunquera, see B7.
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C3. The automatic generation of list of input files for a given input variable,
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has been coded by TDeutsch. See the new script ~/Utilities/var-file-index.py .
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This script is activated when "make infos_html" is issued.
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C4. Interfaces for all routines of ABINIT are automatically generated,
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for improved checking of the code coherence at compile time.
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See the script ~/Utilities/abilint.py, developed by TDeutsch.
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!To be tested for v4.5.2 ...
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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. The treatment of nstep=0 has been improved by MTorrent :
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it should work with metals, and forces should be correct.
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D2. The optimization of the parallel FFT has been improved by ARoy.
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D3. ionmov=12 has been introduced by JF Danel and Luc Kazandjian
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(isokinetic ensemble).
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D4. conducti has been improved by VRecoules.
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D5. elphon has been improved by MVerstraete
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D6. YPouillon has introduced a new calculation for the frequency
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grids in ACFD.
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D7. Mikami-san has improved the binary tar procedure
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D8. tddft.F90 was improved by MBeland, SHamel and MCote : restart and
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improved parallelism.
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D9. The library "libxc" from Miguel Marques has been included in ABINIT.
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At present, it compiles properly, except the util.c routine.
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The different XC functionals should be adressed through the usual
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"ixc" input variable, for which new values are allowed.
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D9. New "optstress" input variable, from MTorrent
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D10. Bug fixes : L. Henrard, S. Latil
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</pre>
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