mirror of https://github.com/abinit/abinit.git
193 lines
8.5 KiB
HTML
193 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) 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 March 2005 and September 2005:
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N. Bandeira, J.-M. Beuken, F. Bottin, P. Boulanger, M. Cote,
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J.-F. Danel, T. Deutsch, K. Dewhurst, P. Fons, M. Gatti, Ph. Ghosez,
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D. Hamann, F. Jollet, Lu Jianmin, C. Morari, Mikami-san, G. Onida,
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S. Pesant, Y. Pouillon, G.-M. Rignanese, A. Roy,
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R. Shaltaf, S. Sharma, K.V. Shavanas, W. Shelton,
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M. Torrent, D. Vanderbilt, B. Van Renterghem, M. Veithen,
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M. Verstraete, E. Walter, C. Wiegert, X. Wu, G. Zerah, 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 4.6, released on July 16, 2005.
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Changes with respect to version 4.5 :
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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. The number of filenames to be specified in anaddb.files has increased to 6.
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The help file has been accordingly modified, see ~abinit/doc/users/anaddb_help.html
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A2. The input variable zatnum has been definitely suppressed
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(it was replaced by znucl since v3.4, more than two years ago, but still tolerated).
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__________________________________________________________________
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B. Most noticeable achievements
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B1. The outstanding achievement of this version 4.6 is the creation of
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more than a dozen of new tutorials, for the summer school at UCSB, end of August 2005.
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Here is the list (ref. to the directory ~/Infos/Tutorial), with main contributors :
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lesson_spin Gilles Zerah
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lesson_tddft Xavier Gonze
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lesson_anaysis_tools Michel Cote
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lesson_paw1 Marc Torrent + Francois Jollet
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lesson_paw2 Marc Torrent + Francois Jollet + Francois Bottin
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lesson_parallelism Yann Pouillon
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lesson_source_code Yann Pouillon
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lesson_rf2 Xavier Gonze
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lesson_optic Sangeeta Sharma + Xavier Gonze
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lesson_elphon Matthieu Verstraete
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lesson_elastic Don Hamann
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lesson_nlo Philippe Ghosez + Marek Veithen
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lesson_ffield Philippe Ghosez + Marek Veithen
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All these tutorials correspond to automated tests. Hence,
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the CPU time needed to execute the Tutorial automatic tests
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has increased a lot.
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B2. GW part of ABINIT (improvements by R. Shaltaf and G.M. Rignanese):
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(1) Introduction of the Hybertsen-Louie Generalized Plasmon Pole model
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for GW calculations. New input variable : ppmodel.
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(2) Possibility to split the correlation part into different contributions :
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see the new input variable spitsigc
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(3) It is now possible to compute the dielectric matrix for a restricted
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set of q-points. The "_SCR" files that are produced from different runs are
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then merged with the new "mrgscr" program...
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The list of q-points is specified through nqptdm and qptdm.
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B3. PAW part of ABINIT (Marc Torrent and Francois Jollet)
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Lot of work, fine tuning, rationalization and cleaning, so that PAW can be considered
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now to be in beta-testing. Should be in production in v5.0 .
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Conjugate gradient routines have been rationalized and cleaned.
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Now they are compatible with the generalized eigenproblem (PAW).
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New options have been introduced (in particular an option to
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perform a modified CG like in Kresse, Furthmuller, PRB 54, 11169 (1996)
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The blocked algorithm has been cleaned and all communications have
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been set in cgwf.F90, in order to allow the introduction of future
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minimization algorithms in vtowfk.F90.
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The conjugate gradient has been optimized in order to decrease the cpu
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time when resolving a generalized eigenvalues problem.
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Mixing of the spherical part in case of PAW (mixing of rhoij)
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has been completely rewritten
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New variables : iboxcut, pawoptmix
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Modified variables (for PAW) : wfoptalg, ortalg, iscf
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Suppressed variables : pawmixtyp, pawvlbox, toldet
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See also change D1.
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B4. Concerning the responses to strain and electric field, many different
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thermodynamic conditions have been coded by Xifan Wu (with the cooperation
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of D. Hamann and D. Vanderbilt).
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See the input variables elaflag (new values 4 and 5),
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piezoflag (new values 4 to 7) and dieflag.
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Relaxed ion elastic and compliance tensors when the stress correction are available.
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Generally, when the cell is not fully relaxed, we must consider the stress correction
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to the elastic tensors, which is not trivial.
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We basically following the paper by Don Hamann Phys. Rev. B, 71, 035117 (2005).
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Add several other new features:
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1. Calculate piezoelectric d, g, h tensors (relaxed ion).
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2. Calculate relaxed ion and free stress dielectric tensor.
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3. Calculate fixed Displacement Field elastic and compliance
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tensors (relaxed ion).
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For the details, see the paper:
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http://arxiv.org/abs/cond-mat/0501548
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B5. There are new SCF options, coded by MTorrent and FBottin (iscf=7,12,13,14,17), to
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perform the SCF. In particular, the near-optimal Pulay algorithm
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is now available for both norm-conserving and PAW SCF.
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You are invited to test this algorithm for your preferred test case,
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and report it to the forum (well, the developer forum for v4.6.2)
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The possibility to have SCF with respect to the density (instead of the potential)
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has also been coded. Mixing over the density is a better choice for PAW runs
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(because it needs less operations).
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See the input variable iscf and npulayit .
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__________________________________________________________________
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C. Changes for the developers
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C1. In the file RunTests.pl,
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add the ncdump program in the list of program (CODE_NCDUMP) that can be called
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during a test. The path is (in the abinit folder): Lib_netcdf/bin/ncdump
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When called, ncdump generate an ASCII file of the netCDF file and then the function
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fldiff is used to compare this file with the reference(ASCII file).
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Add the Cut3d option "-nofld". When Cut3d is called during a test and the option
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is "-nofld", Cut3d run but the fldiff function is not called after.
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New Tests_v4#100 and 101, Test_v4/README..
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From M. Coté .
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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. On-going work on band parallelisation in lobpcgccwf (A. Roy and G. Zerah).
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(See mail ARoy 050531).
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D2. J Zwanziger has developed an utility called abchk (~abinit/Utilities),
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to check the input file, and identify the mispelling, with respect
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to a pre-defined list of admitted keywords (input variables).
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L Sindic has improved the treatment, leading to the script chkinabi,
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to be found in the same directory.
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D3. There is an additional option 13 of cut3d (to analyze the wavefunctions),
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from N Bandeira : XCrysden files with negative and positive isosurface data.
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D4. Shanavas K.V. has written a bash script "abi2sxf" to extract
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from abinit output file XCrysDen xsf/axsf format.
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See ~abinit/Utilities .
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D5. The new input variable "symmorphi" has been introduced, in order
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to be able to prepare and run GW calculations, for which non-symmorphic
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symmetry operations are not yet allowed.
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D6. In the framework of the energy- and orbital-dependent functional theory,
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implementation of chi_0*kxc in real space, Giovanni Onida, Matteo Gatti,
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Yann Pouillon, Xavier Gonze. New input variable : suskxcrs .
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D7. Improvements of abilint.py by TDeutsch
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D8. Improvements of the Wan-T interface by C. Morari.
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D9. Improvements of abirules from LSindic
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D10. Improvements of electron-phonon part of anaddb by M. Verstra
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Also, introduction of the new input variable rifcsph and prtgkk .
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D11. Bug fixes by : E. Walter, C. Wiegert, K. Dewhurst, LuJianmin ....
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D12. New makefile_macros by M. Verstraete, B. Van Renterghem : g95, pathscale ...
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</pre>
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