mirror of https://github.com/abinit/abinit.git
255 lines
11 KiB
HTML
255 lines
11 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) 2008 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 2007 and October 2007. These release notes
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are relative to improvements of ABINITv5.4 with respect to v5.3.
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The list of contributors includes :
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B. Amadon, P.-M. Anglade, M. Arai, F. Bottin, P. Boulanger,
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F. Bruneval, D. Caliste, E. Cances, S. Caravati, M. Crack, T. Deutsch,
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Luis Diaz, L. Genovese,
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A. Ghasemi, M. Giantomassi, S. Goedecker, D. Hamann, N. Helbig, F. Jollet,
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T. Nishimatsu, H. Mathis, S. Mazevet, A. Neelov, Y. Pouillon, C. Redaelli,
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R. Shaltaf, M. Torrent,
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M. Verstraete, Xinjie Wang, Zhigang Wu, G. Zerah, O. Zilberberg, 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 5.4, released on June 6, 2007.
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Changes with respect to version 5.3 :
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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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A.1 A life cycle is now defined for each version : 14 months after the
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initial release of some version of ABINIT, there will be a warning,
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asking the user to switch to a more recent version. After 18 months,
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ABINIT will stop.
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A.2 The input variable so_typat has been declared obsolete, and replaced
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by so_psp . Although the new variable so_psp should play a role similar
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to so_typat, there are two major differences :
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(1) so_psp is defined
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to affect each pseudopotential, and not each type of atom (this is to permit
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to use alchemical mixing of spin-orbit part, and to explore easily a dependence
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of the calculation on the strength of the spin-orbit coupling)
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(2) so_psp is to be set to 0 to suppress the treatment of the spin-orbit
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coupling, while so_typat had to be set to 1 . On the contrary, setting so_psp to 1
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means that spinorbit coupling will be used, with the correct formulation deduced
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by the content of the pseudopotential file.
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So, some input files with nspinor=2 and for which pseudopotential(s) with spin-orbit are used
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might have to be adapted with respect to v5.3 or earlier version .
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A.3 The strain is now symmetrized, during the geometry optimization procedure.
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See the new routine strainsym.F90 . This means that
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the output of some geometry optimization might slightly differ from the
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previous versions, in which only the stress was symmetrized. In principle,
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this correction should fix some problems, where it was observed that
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the symmetry was lost during geometry optimization.
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A.4 In case of GW calculation, there is a potential bad scaling (Npw^4) of the findggp.F90
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routine. If this happens, one should simply disactivate this routine, by inserting
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a "return" statement as the first executable instruction.
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 Electric field gradient at nuclei site is now available.
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Coding from J. Zwanziger
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See test v5 # 51 , computation of EFG for stishovite.
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B.2 A new format for pseudopotentials is available,
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pspcod=10, giving access to a library of pseudopotentials
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also used by CPMD.
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It is a slightly modified version of the existing HGH and GTH
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formats (pspcod=2 and 3), but there are some differences in the
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definition of the parameters.
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The library is available at
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http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit
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In this library, the already existing HGH and GTH pseudopotentials
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are provided ('pade' folder) in this new format, but there
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are also pseudopotentials for other XC flavors, like the PBE,
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and the HCTH-120 and HCTH-407 (see section B3).
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Tests are available v5#54 and 55 .
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Implementation of reading by S. Caravati, generation of psps by M. Crack.
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B.3 The whole family of HCTH XC functionals is now available :
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in addition to HCTH-93, that was already present, the HCTH-120, HCTH_147
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and HCTH-407 are now available. A few pseudopotentials exist,
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see section B.2 . These functionals are thought to be particularly
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accurate for simulation of biological systems and water.
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( Should be tested - test also the different HCTH functionals,
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120, 147 and 407, with the 93 and a similar pseudo (local, simply smoothed) for H,
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then use a tailored pseudo for HCTH 120 and 407 ).
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B.3. The Wu and Cohen GGA XC functional is now available, use ixc=23 .
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Reference : Z. Wu and R.E. Cohen, Phys. Rev. B 73, 235116 (2006).
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See tests v5 # 28, 48 and 49.
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B.4 The coupled k-point+Spin/Band/FFT parallelisation is available, for testing purposes.
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Tests should be set up.
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Work by F. Bottin anf G. Zerah.
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B.5 Spectral method for set-up of the frequency-dependent matrices, in the GW calculation.
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Tests should be set up
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GW can take advantage of non-symmorphic symmetry operations. See test v5#64.
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Work by M. Giantomassi
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B.6 Many new features or improvements in PAW (some additional tests should be provided) :
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- Added possibility to print partial DOS in PAW (contrib. from S. Mazevet + M. Torrent)
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- new feature: integrated density inside atomic spheres
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- new feature: keeping density matrix constant during the first
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SCF iterations for PAW+U (from M.Torrent & B.Amadon)
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- Some inputs for tests have been changed in order to take into account new prtdensph keyword
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(see also new test v5 #11)
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B.7 Computation of optical quantities, from the utility conducti in the PAW case :
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frequency-dependent dielectric tensor (both real and imaginary part),
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index of refraction, conductivity, reflectivity, absorption
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A test is available : v5#9 and 10.
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(S. Mazevet and F. Jollet)
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B.8 Possibility to add a jellium slab (and also bulk), by S. Caravati.
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See tests v5#56-59 . New input variables : jellslab,
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slabwsrad, slabzbeg, slabzend .
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B.9 Complete cubic-scaling implementation of the wavelet part of
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ABINIT (BigDFT project). This version includes, the ground state
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computation (energy and forces), the finite size corrections to the
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total energy, restart on wavefunctions following the ETSF norm and geometry
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relaxation using BFGS. Molecular dynamic is also available for
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test purposes. Memory occupation optimisation is still under development.
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Effort from the BigDFT community : S. Goedecker, L. Genovese, T. Deutsch,
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A. Neelov, D. Caliste, A. Ghasemi, O. Zilberberg.
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B.10 Born effective charges and dielectric tensor calculations can now be computed
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in a finite electric field.
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For the time being, such computations are activated by setting
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rfuser to 1 . This should be changed in a future version of ABINIT.
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See automatic test v5#23.
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Contribution by Xinjie Wang.
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__________________________________________________________________
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C. Changes for the developers
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C.1 See D.2 . The variable names being now checked, when a new variable
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is added, the list of admitted variables in chkvars.F90 must be updated.
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C.2 Creation of a new subdirectory of src : src/21rdm , for developments
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related to Reduced-Density Matrix functional Theory, by N. Helbig
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helped by M. Giantomassi..
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C.3 A new directory has been created, to host the Wannier90 library.
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See D.3
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C.4 The Poisson solver library is now outside of ABINIT within its
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parent library: BigDFT. Thus, using icoultrtmt = 1 needs to
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compile with --enbale-bigdft. The directory 12poisson has been
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removed and replaced by 62_poisson because the XC is also computed
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now by the Poisson solver routine (since rhor is directly available).
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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 New automatic test Tv5#43 : test Bismuth atom, spin-polarized,
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with collinear settings, as well as spinor settings.
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D.2 The existence of variable names mentioned in the input file is now checked,
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so that typos are identified.
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D.3 Interfacing with Wannier 90 done, by B. Amadon . Use prtwant=2 .
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Not yet in production
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D.4 Berry phase for PAW, by F. Jollet (see mail)
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Not yet in production
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D.5 ODA mixing scheme, by E. Cances and F. Jollet (see mail)
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Not yet in production
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D.6 Update to the upstream up-coming version of the ETSF-IO library, by
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D. Caliste. This change allow to define precise variables into the
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output files. It also brings the support for experimental wavelet
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basis set. See KNOWN_PROBLEM #P54.11.
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D.7 Work in progress : computation of the temperature dependence of the band gap
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THe new input variable ieig2rf has been defined.
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(P. Boulanger)
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D.8 Parallelism over bands for GW computations has been reinstalled. Test N is OK again.
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A minor problem KNOWN_PROBLEM #P53.27 is still there, though .
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Work by M. Giantomassi
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D.9 Many bug fixes and improvements for the build system, from Y. Pouillon
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D.10 Possibility to have plug-ins, from Y. Pouillon.
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Wannier90 library activation follow this path.
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D.11 Cleaning of ABINIT concerning the use of precision, by P.M. Anglade .
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D.12 Work on improved preconditioners, by P.M. Anglade .
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D.13 M. Giantomassi provided Test v5#63 for GW calculations with antiferromagnetic
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symmetries.
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D.14 Work on the switch to bzr version control system, and associated documentation,
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by Y. Pouillon .
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D.15 Description of path in reciprocal space (kptbound input variable)
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for the rhombohedral lattice (in doc/input_variables/vargs.html)
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D.16 For PAW, it is now possible to develop the XC term in the spherical part of the
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energy up to 2nd moments. See the input variable pawxcdev.
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Implemented by M. Torrent.
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D.17 Bug fixes by : F. Bruneval, M. Giantomassi, D. Hamann, M. Torrent, Y. Pouillon,
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M. Verstraete
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D.18 Cut3d has been (partly) generalized to non-collinear spin. Work by Luis Diaz.
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See tests v5 # 32 and 33 .
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D.19 abirules.pl insert automatically the release date, from L. Sindic
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D.20 Parallelism over k points for quasi-particle self-consistent GW has been enabled
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by Don Hamann. A new test case (case O) has been created in the suite of parallel tests).
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D.21 Bug fixes by : M. Arai, F. Bruneval, M. Giantomassi, D. Hamann, M. Torrent, Y. Pouillon,
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M. Verstraete, L. Sindic, T. Nishimatsu, H. Mathis, C. Redaelli
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D.22 Implementation of the reversible integrator of Martyna et al,
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see ionmov=13 for more explanations,
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by G. Zerah. New input variables : nnos , qmass , bmass , vmass .
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</pre>
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