mirror of https://github.com/abinit/abinit.git
256 lines
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256 lines
10 KiB
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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 June 2007 and May 2008. These release notes
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are relative to improvements of ABINITv5.5 with respect to v5.4.
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The list of contributors includes :
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B. Amadon, P.-M. Anglade, A. Bergman, F. Bottin, D. Caliste,
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R. Caracas, H. Chunping, T. Deutsch, L. Diaz, L. Genovese,
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A. Ghasemi, Ph. Ghosez, M. Giantomassi, S. Goedecker, D. Hamann,
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N. Helbig, F. Jollet, E. Luppi, A. Neelov, T. Nishimatsu,
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V. Olevano, Y. Pouillon, G.-M. Rignanese, L. Sindic, M. Torrent, V. Veniard,
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M. Verstraete, X. Wang, 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 5.5, released on November 23, 2007.
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Changes with respect to version 5.4 :
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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 Since its very beginning of its availability inside ABINIT,
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the utility "optic" had not been correctly interfaced with
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the main ABINIT program.
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In particular, at the level of the linear optical response,
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the anti-resonant contribution was missing.
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Also, an incorrect factor for the matrix elements of the
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momentum operator was taken into account.
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These problems have been identified and corrected by E. Luppi and V. Veniard.
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A.2 The ordering of symmetry operations, for GW calculations,
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has been modified, due to the implementation of non-symmorphic
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operations (by M. Giantomassi), and the needed coherence in mrgscr.
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As a consequence, the selection of the q points in the irreducible
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part of the Brillouin zone has changed. This might
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induce some backward incompatibility.
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A.3 Two bugs have been fixed in the computation of forces in the PAW
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case, by M. Torrent.
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Numerical values might be affected at the level of 10d-3 Ha/Bohr
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or so. The previous (incorrect) behaviour might still be activated
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by changing the value of the abinit_prior55 variables in the subroutines
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pawxcm.F90 and nres2vres.F90, if needed for backwards checks ...
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A.4 The default value for pawmixdg was documented to be 0, but was actually 1.
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This has been fixed: the default for pawmixdg is indeed 0 now.
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A.5 The v5.5.1 default value for the input variable fftgw corresponds to a
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computation not completely identical to the references for v5.4
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The quantities computed within the GW approximation might have slightly
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changed.
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A.6 Change of name for GW computations : spectral has become spmeth .
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A.7 Change of name for treatment of Coulomb interation : icoultrtmt has become icoulomb .
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A.8 The cpp flag -DMPI_FFT is not used anymore. It has been replaced
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by the use of the input variable paral_kgb , see B.2 .
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The use of MPI_IO has also been cleaned, and a new automatic test
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has been introduced, paral#Q (but not activated by default,
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because the MPI_IO library is not yet standard on all machines
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that have MPI).
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Work by F. Bottin and G. Zerah
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A.9 All the lines of the header of the _DOS files now start with a '#' sign in the first colum
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 The wavelet (BigDFT) part of ABINIT can be used for production.
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It corresponds also to the release of the version 1.0 of the
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BigDFT library.
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The BigDFT library is now compiled by default.
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The automatic tests in the directory tests/bigdft are integrated
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in the standard suite of tests, driven by
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make tests_acc
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Collinear spin polarisation has been implemented
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(see tests BigDFT #12 and #13).
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Other minor improvements include the implementation of Krack
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pseudo-potentials (see point B.2 of release notes v5.4) and the
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fractional occupation (fixed, not evolving during minimisation).
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See several input variables (to be listed). In particular,
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in case of Bigdft wavelet Poisson solver use, see nscforder.
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Effort from the BigDFT community: D. Caliste, L. Genovese,
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S. Goedecker, T. Deutsch, A. Neelov, A. Bergman, O. Zilberberg.
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B.2 The coupled k-point+Spin/Band/FFT parallelisation can be used for production
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(although the user-friendliness might be improved).
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Related input variables : paral_kgb, npband, npfft, npkpt.
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Test paral#P4 is an example of a Band/FFT parallelism.
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Test paral#R4 is another example of a Band/FFT parallelism, with PAW.
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Work by F. Bottin and G. Zerah.
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B.3 Berry phase can be computed with PAW.
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See automatic test v5#12 and 13.
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Work by P. Hermet, B. Amadon, F. Jollet and Ph. Ghosez.
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(Warning : in v5.5.2, still seg fault to be solved)
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B.4 The response with respect to electric field, in the presence of
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spin-orbit coupling, can be computed, giving access
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to Born effective charges and dielectric tensor. Work by XG and M. Torrent.
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See automatic test v5#24
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(Warning : in v5.5.2, still some checks to be done ...)
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B.5 Computation of Electric Field Gradient is available
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within LDA+U. See automatic test v5 # 53.
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Also in the spin-polarized case.
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Coding from J. Zwanziger, with help from M. Torrent.
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Also, additional test for EFG test v5 # 52 (Stishovite GGA)
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B.6 Large improvement in GW computations (v5.5.1 to be documented),
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including cut offs for specific geometries.
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New automatic tests to be set up.
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New input Variables nshadd, icutcoul, rcut.
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Work by M. Giantomassi.
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B.7 PAW can now be used to compute optics properties.
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New routine linear_optics_paw , as an option to conducti .
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To be documented with automatic tests.
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Work by J. Zwanziger.
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B.8 The m-resolved density of states is available.
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Coded by T. Nishimatsu.
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Automatic tests to be provided (Tv4#35, 38, 39 will be modified
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if lines 476 and later are activated in tetrahedron.F90),
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domain of use should be examined.
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B.9 NetCDF and ETSF_IO libraries are now correctly integrated in the build system.
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(v5.5.4 : already tested for four different compilers on PC, should still
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be tested for more platforms).
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__________________________________________________________________
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C. Changes for the developers
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C.1 Introduction of the abiauty script by LSindic .
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The indentation of the F90 files is now automatic.
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C.2 The new precisions 'gwp' and 'gwpc' have been introduced, see defs_basis.F90 .
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They will allow to do GW calculations either in single precision
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or in double precision, to make the automatic tests more accurate.
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C.3 The default length for file names has been changed from 132 to 264 ,
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see defs_basis.F90 .
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C.4 The values for the fundamental constants have been changed
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from the 2002 adjustment to the 2006 adjustment,
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see defs_basis.F90 .
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C.5 The test cases bigdft#06, 07 and 08 have been desactivated, since they
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required the activation of the ETSF_IO library, that is not yet in production.
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C.6 The platform that produces the references is now PC Intel + Ifort 8.1 .
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C.7 The possibility of NOT using HAVE_FORTRAN_INTERFACES has been desactivated
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and the build system has been simplified accordingly (Y. Pouillon, T. Deutsch)
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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 input variables ndivsm (for : number of division of the
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smallest segment) for the construction of band structures.
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This alternative to ndivk is easier to use.
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(v5.5.1 : no automatic test yet)
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Coding from Matteo Giantomassi
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D.2 NMR chemical shielding factor is in development.
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See the new input variables prtcs and corecs (diamagnetic
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contribution from core to be defined by the user).
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Coding from J. Zwanziger
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D.3 New input variable dmatpuopt.
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To define the expression of the density matrix in LDA+U (PAW)
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Automatic test needed, doc needed.
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Coding by B. Amadon.
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D.4 Reduced matrix functional theory coding is going on.
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Work by N. Helbig. New input variable : rdmnb.
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To be documented.
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D.5 Work on the switch to bzr version control system, and associated documentation,
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by Y. Pouillon .
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D.6 Improvements of the build system, including new automatic options,
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by Y. Pouillon.
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D.7 Preparation of nightly builds for developpers using bzr, by Y. Pouillon.
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D.8 Modifications of the doc needed to have ABINIT in Debian, by Y. Pouillon, D. Hamann,
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V. Olevano.
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D.9 Use of rfelfd=3 , instead of rfuser for finite electric field
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computation of Born effective charges and dielectric tensor,
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by Xinjie Wang
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D.10 Implementation of response functions within PAW. Work going on,
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by M. Torrent.
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D.11 Spin-polarized is OK with prtsurf input variable, from M. Verstraete.
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D.12 Improvement of NetCDF support by Y. Pouillon
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D.13 Extension of the ODA mixing in the GGA case
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Coding by F. Jollet.
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D.14 Prediction of the density for self-consistency, using D. Alfe's algorithm
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(iprcch>4).
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Improvement of the prediction of rhoij for self-consistency in case of PAW,
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by M. Torrent
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D.15 The ETSF-IO library can be used for the KSS file.
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Coding by M. Giantomassi.
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D.16 Documentation improvements by : Y. Pouillon
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D.17 The analysis of maxima and minima of the density, spin-density and magnetization
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is now much more extensive than previously for collinear and non-collinear spin
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polarized cases. Work by Luis Diaz.
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D.18 Bug fixes by : D. Caliste, R. Caracas, Hu Chunping, M. Cote, T. Deutsch,
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L. Sindic, M. Verstraete
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</pre>
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