mirror of https://github.com/abinit/abinit.git
308 lines
15 KiB
HTML
308 lines
15 KiB
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) 2010-2025 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.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 February 2010 and July 2010. These release notes
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are relative to improvements of ABINITv6.2 with respect to v6.0.
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The list of contributors includes :
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D. Adams, S. Albrecht, B. Amadon, A. Berger, J.-M. Beuken, F. Bottin,
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P. Boulanger, F. Bruneval, D. Caliste, F. Da Pieve, M. Delaveau,
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T. Deutsch, C. Espejo, G.A. Franco, M. Gatti,
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M. Giantomassi, X. Gonze, P. Hermet, A. Jacques, F. Jollet, G. Jomard,
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A. Lherbier, M. Mancini, S. Miller, T. Nishimatsu, V. Olevano, M. Oliveira, G. Onida, Y. Pouillon,
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T. Rangel, V. Recoules, L. Reining, AH. Romero, F. Sottile,
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M. Stankovski, M. Torrent, M. Verstraete, D. Waroquiers, Z. Zanolli, 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 6.2, released on June 24, 2010.
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Changes with respect to version 6.0 :
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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 AND IMPORTANT REMARKS
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A.1 Solved a bug in the calculation of the head and of the wings of the dielectric matrix in the optical limit
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when PAW is used. The bug mainly affectes optical properties while the errors in the GW results
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for bulk systems were marginal provided that a sufficiently dense k-point sampling was used.
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GW calculations in anisotropic or isolated systems were more severely affected though.
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__________________________________________________________________
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B. Most noticeable achievements
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B.1. The string method has been implemented. This method allows to find transition paths
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between two known geometries (quite similar to the NEB method). At present it is restricted to
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fixed cell paths (only atomic coordinates can vary). Also it should still be optimized (no parallelism over images yet).
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See the input variables imgmov, dynimage, fxcartfactor, imgmov, ntimimage (later, npimage, to take care of the parallelism).
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Automatic tests Tv6#24 and 25 .
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By AH. Romero and X. Gonze
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B.2 Finite electric field calculations with PAW are now possible.
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See the automatic test v6#43 . Also, the polarization calculation with PAW
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has been debugged, and is now tested in test v6#42 . Calculations may be done in
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parallel over k points. Only kptopt 3 is allowed; development to take advantage of
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symmetries is in progress.
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By J. Zwanziger
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B.3 A first type of meta-GGA is available : from the kinetic energy density
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to the xc potential (like in the Becke Johnson one, ixc -12207).
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This implementation relies on the Libxc (a plug-in of ABINIT), that must
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be available for this feature to work.
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See the automatic test Tlibxc#08 (presently only for ixc -12207, while
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the Rasanen, Pittalis, Proetto functional -12209 is available also,
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but is currently non-tested. Should be available in next ABINIT release).
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By M. Oliveira, A. Lherbier and X. Gonze.
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B.4 Full self-consistency can now be performed in the presence of a positron,
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also giving access to the forces, and thus, relaxation of the atomic coordinates.
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GGA electron-positron correlation is available.
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In particular, see the Tv5#07, as well as the input variable postoldff.
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By G. Jomard and M. Torrent.
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B.5 Delocalised internal coordinates can be used for optimization.
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Corresponds to ionmov 10. For the moment, the specificities of internal
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coordinates are not exploited, so the relaxation is not faster than
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in Broyden mode (ionmov 2). Further, cartesian constraints are not
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implemented, so treatment of isolated or low-D (1D 2D) systems is not
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advised.
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Test v6#23.
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By M. Verstraete.
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B.6 The Bethe-Salpeter equation (BSE) can be used to compute the optical spectra
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of materials. The BSE explicitly treats the effect of excitons.
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This is much more accurate than the optics utility (based on non-interacting particles).
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Related input variables optdriver=99 (to be changed later)
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bs_algorithm bs_haydock_niter bs_haydock_tol bs_exchange_term bs_coulomb_term
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bs_calctype bs_coupling bs_haydock_tol bs_eh_basis_set bs_eh_cutoff bs_freq_mesh .
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Automatic tests : Tv6#91
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Both norm-conserving and PAW implementations have been done. The calculation of the
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excitonic Hamiltonian is parallelized but the diagonalization is still performed in sequential
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(Scalapack version has been implemented but it is still under testing)
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A tutorial should still be written to facilitate the use.
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The BSE routines now present in ABINIT originate from the EXC code,
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by F. Sottile, V. Olevano, L. Reining, M. Gatti, G. Onida, S. Albrecht, with
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the porting, the MPI parallelization and generalization to PAW having been
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realized by M. Giantomassi.
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B.7 Input from xyz files can be activated, with input variable xyzfile . The atomic types
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number, and positions are read in from the xyz file.
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See test v6#10 for a silane molecule.
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By M. Verstraete
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__________________________________________________________________
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C. Changes for the developers
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C.1 There is an on-going big restructuration of the routines involved in the change
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of the atomic coordinates and cell parameters (called by gstate.F90, linke brdmin.F90), also coupled with on-going
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changes to accomodate the images (above gstate.F90), see B.1 .
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By G.A. Franco .
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C.2 A new test suite has been created tests/buildsys, to test the build system.
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See tests/buildsys/README
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Tests 01 to 03 check the status of the source tree (presence of Bazaar conflict markers,
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lengths of source lines, one - and only one - include of config.h)
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Tests 10 to 12 provide basic build-system consistency checking.
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By Y. Pouillon
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C.3 Quantum-Espresso (PWSCF) routines have been gathered in a new directory 01qespresso_ext
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C.4 Add line number printing for absolute and relative maximal errors, to the post-processor test script fldiff.pl, by M. Verstraete.
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C.5 Large optimization the workload on the test farm, to provide maximal total execution time less than 130 minutes.
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By X. Gonze and J.-M. Beuken
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C.6 Build system modifications : update minimum autotools required version ; had all CPP options comply with naming conventions.
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By Y. Pouillon
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C.7 Upgraded FoX support to version 4.0.4 ; added support for the Atlas library ; detection of math libraries (GSL for now) ;
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new GPU support, detection of CUDA ; improved FFT detection, and also linalg detection
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By Y. Pouillon
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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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D.1 The parser is now able to recognize a fraction inside a sqrt expression, like in sqrt(3/4),
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see Tv5#40 . By X. Gonze.
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D.2 Bugs have been fixed in the computation of Raman scattering intensities (for norm-conserving psps)
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in the spin-polarized LDA case.
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See the test case Tv6#66 and 67. Tv6#62 has been removed.
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By F. Da Pieve and X. Gonze.
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D.3 A fine grid method has been introduced to treat electron-phonon coupling (not functional yet).
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The nesting function for the k-point grid can be printed
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Input variables : prtnest and ep_alter_int_gam .
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See tests v6#72 to 77 (including the ANADDB manipulation)
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By M. Verstraete
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D.4 The use of Density Functional Perturbation Theory with PAW
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(phonons and electric field) is in progress,
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by M. Torrent, F. Jollet and J. Zwanziger.
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D.5 Work on finite magnetic field in progress
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Input variable bfield.
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By J. Zwanziger.
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D.6 ABINIT warns the user about potential problems with symmetry breakings,
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and if the input variable chksymbreak is not set to 0, it will even stop.
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By X. Gonze.
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D.7 The use of LDA+Dynamical Mean Field Theory is in progress.
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At present, the following solvers are available : Hubbard I
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and two versions of LDA+U (for testing purposes).
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These solvers are not sufficiently sophisticated to reproduce all the
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possibilities of DMFT: In particular, they fail to describe metals.
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Related input variables usedmft, dmftbandi, dmftbandf,
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dmft_iter, dmft_mxsf, dmft_nwli, dmft_nwlo, dmft_rslf, dmft_solv, dmftcheck
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Automatic tests : 07, 51, 52, 53.
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By B. Amadon
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D.8 Calculation of the Hartree-Fock levels can be done using different ways to the Coulomb divergence
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Test v6#89. icutcoul=6 is new . To be documented.
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icutcoul 4 and 5 have been fixed.
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By F. Bruneval (also, the documentation of icutcoul for the other values should
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be cleaned, and also the one of vcutgeo).
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D.9 Printing of Crystallographic Information Files (CIF) files can be activated, with input variable prtcif .
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See tests v6#08,09 (for prtcif)
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By M. Verstraete
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D.10 The dipole of a molecule in vacuum (or of the primitive unit cell) can be computed.
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Input variable : prtdipole.
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See Tv6#06 .
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By M. Verstraete
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D.11 An alternative way to scale the cell parameters has been introduced, acting
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directly on the cartesian directions (unlike acell, that scales the primitive vectors).
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This is actually more in line with the usual definition of the cell parameters for a conventional cell.
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See the input variable scalecart. Automatic test v6#16.
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By X. Gonze.
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D.12 A new test case for electric field gradient of indium metal, body-centered tetragonal,
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has been included to check EFG symmetry in this case.
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See Tv6#44 .
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By J. Zwanziger.
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D.13 Implementation of the GW Effective Energy technique, by A. Berger, is in progress,
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with help for the porting by M. Giantomassi. Presently only norm-conserving pseudos are
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supported, parallel implementation in under testing.
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Related input variables (not operational yet) gw_EET and gw_EET_nband.
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Automatic test Tv6#90
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D.14 The input variable bdgw(2,nkptgw) has been generalized for spin, to bdgw(2,nkptgw,nsppol)
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Besides, in the case of SCGW calculations or GW calculations with symsigma=1, bdgw will
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be automatically modified such that all the degenerate states at each k-point are included.
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This change in needed in order to preserve the symmetries of the quasiparticle
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energies and wavefunctions. By M. Giantomassi.
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D.15 A new test v6#78 has been introduced, to test treatment of phonons in fluorite structure.
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Contributed by I. Lukacevic.
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D.16 On-going effort to provide vdW functionals for ABINIT :
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the input variable vxw_xc has been defined, with planned
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access to the vdw-DF functionals by Langreth et al .
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Also, efforts related to Silvestrelli approach.
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The new functional C09, will be provided as native.
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Tests provided in the new directory tests/vdwxc, input variables vdwxc .
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Work by C. Espejo, Y. Pouillon, AH. Romero and X. Gonze.
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D.17 In the PAW case, one can choose the way the compensation charge density
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is taken into account or not, to compute the exchange-correlation potential
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See the input variable usexcnhat, test v5#06 .
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By M. Torrent
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D.18 A new optdriver level has been addded for performing self-consistent GW calculations.
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Related input variables (not operational) gw_nstep, gw_sctype, gw_sctype_name, gw_toldfeig.
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QPSCGW + PAW is still under testing due to some regressions introduced in the previous merges.
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one-shot COHSEX + PAW is available for production, self-consistency with COHSEX + PAW is under testing.
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The memory is better controlled, thanks to the gwmem input variable.
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Two different FFT meshes defined by ecuteps and ecusigx are used to calculate the
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matrix elements the exchange and the correlation part of the self-energy, respectively.
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Extrapolar works with SCGW. Also with PAW.
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On-going effort to take into account the anisotropy of the inverse dielectric matrix in the
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optical limit: the full dielectric tensor is now available thus opening the way to
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a more accurate treatment of the Coulomb divergence in the correlated self-energy thanks to the
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use of the Lebedev-Laikov quadrature scheme on the sphere.
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Preliminary implementation of SCGW with symmetries (not fully operational yet)
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Hermitianicity of HF, COHSEX, SEX is employed to speed up SCGW
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Work by M. Giantomassi
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D.19 The capability to compute the U or J values, within the LDA+U (or GGA+U) approach
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according to the method of Coccocioni and De Gironcoli, is under development.
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Input variable : macro_uj, pawujat, pawujv .
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Automatic tests : Tv5#38, 39, 40, Tv6#41
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Work by D. Adams, with B. Amadon
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D.20 Work on the recursion approach to high-temperature DFT calculations continues + implementation of
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GPU capabilities (CUDA 3.0), by M. Mancini.
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D.21 Use of FFTW3 library is under development. Both complex to complex and real to complex
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transforms are supported. The zero-padding FFT algorithm can be used for transforming the
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wavefunctions. Threaded version is supported but its use is still under testing.
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(by M. Giantomassi, also Y. Pouillon).
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D.22 Parallelism over atoms in PAW is progressing (F. Bottin and M. Torrent)
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D.23 The distribution of processors in the FFT/Band/k point parallelism can be found automatically. Work by F. Jollet.
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(Automatic test to be provided).
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D.24 Check of MD5 sums for download of plug-ins, for better security.
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By G.A. Franco and Y. Pouillon
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D.25 Recognition of irreducible representation for wavefunctions is available with the
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exception of k-points on the Brilouin zone border when the corresponding little group
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contains non-symmorphic operations and a non-zero umklapp vector is required to
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preserve the crystalline momentum. Both PAW and norm-conserving pseudopotentials are supported.
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For the time being, this feature is only accessible in the GW part of the code.
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(Automatic test to be provided). By M. Giantomassi
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D.26 Spinorial wavefunctions available with the triple parallelization (paral_kgb=1)
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By M. Delaveau and M. Torrent.
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(Not tested !)
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Also, Wannier90 interface now works with spinor wavefunctions.
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By T. Rangel
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D.27 The variable cell string method is under development.
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By AH. Romero and X. Gonze
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D.28 Numerous miscellaneous bug fixes (to the sources, as well as to the build system, including the plug-ins),
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and improvements of documentation by
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B. Amadon, A. Berger, J.-M. Beuken, P. Boulanger, F. Bruneval, D. Caliste,
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M. Delaveau, T. Deutsch, G.A. Franco,
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M. Giantomassi, X. Gonze, P. Hermet, A. Jacques, F. Jollet, S. Miller, T. Nishimatsu, Y. Pouillon,
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T. Rangel, V. Recoules, M. Stankovski, M. Torrent, M. Verstraete, D. Waroquiers, J. Zwanziger
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</pre>
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