mirror of https://github.com/abinit/abinit.git
243 lines
11 KiB
HTML
243 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) 2004 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 2004 and September 2004:
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F. Bottin, J. Bouchet, R. Caracas, C. Darrigan, M. Delaveau, T. Deutsch, F. Detraux,
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P. Ghosh, D. Hamann, J. Iniguez, J. Janssen, F. Jollet, R. Meyer, Mikami-san, Y.-M. Niquet,
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V. Olevano, Y. Pouillon, A. Roy, S. Sharma, M. Torrent, D. Vanderbilt, M. Veithen,
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M. Verstraete.
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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 4.4, released on August 28, 2004.
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Changes with respect to version 4.3 :
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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. Switch to the 2002 adjustment of fundamental constants from the NIST,
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replacing the 1998 values. See Src_defs/defs_basis.f .
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Changes are at the 1.0d-6 relative level.
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A2. In the GW calculation, the Vxc that is used in v4.4 is no more the
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relativistic version of the Ceperley-Alder functional (that was actually
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present only in this part of ABINIT).
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See D6 for more information. Contributed by YM Niquet.
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The choice of XC functional
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in this part of ABINIT is now governed by the input variable ixc.
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The default value is ixc=1 , that gives a different value of Vxc than
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in v4.3 or earlier versions. Thus, the results of a GW calculation
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will be slightly different in v4.4 than in v4.3 (on the order of
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0.01 ... 0.02 eV for absolute value of eigenenergies, and much
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less -about 1 meV- for the gap values).
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A3. The smoothing function for the kinetic energy of plane waves
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has been changed. See D9 for more information. Contributed by DHamann.
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Now, its second derivative is continuous at the
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cut-off energy. This change affect all calculations in which
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the input variable ecutsm is non-zero. In this case, note that
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the present version gives slightly different results than
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previously. Moreover, one should not use
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ground-state wavefunction files produced with version v4.3 or older
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to start response function calculations with v4.4 with non-zero ecutsm.
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This has been forbidden in the hdr_io.f routine.
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A4. The PAW input variable pawmqgrdg has been suppressed.
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A5. The name of tar files has been changed.
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The main tar is no more src_tests.x.y.z.tar.gz but has become
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abinit-x.y.z.tar.gz . Similar changes have been performed
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with other tar files (binaries, etc ... ).
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In particular, all "underline"
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before version number have been replaced by a "dash".
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__________________________________________________________________
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B. Most noticeable achievements
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B1. The computation of linear and non-linear optics has been implemented,
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by S. Sharma. See "optic" utility.
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Still to be documented, although Test_v4#57 provides an example.
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The interface of "optic" with ABINIT has been implemented by M. Verstraete.
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References :
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1. S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, Phys. Rev. B {\bf 67} 165332 2003
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2. J. L. P. Hughes and J. E. Sipe, Phys. Rev. B {\bf 53} 10 751 1996
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3. S. Sharma and C. Ambrosch-Draxl, Physica Scripta T 109 2004
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4. J. E. Sipe and Ed. Ghahramani, Phys. Rev. B {\bf 48} 11 705 1993
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B2. The electron-phonon coupling is now treated : there is a new utility "mrggkk",
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and new capabilities of anaddb (input variable "elphflag" - however, still
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to be documented), developed by Matthieu Verstraete.
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This new capability of ABINIT is available for beta-testing.
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In case you are interested, please contact mverstra@pcpm.ucl.ac.be .
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Only EXPERT users, strongly motivated, should contact him.
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No automatic test is yet available.
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B3. PAW : GGA is implemented (M. Torrent, F. Jollet and F. Bottin (CEA-Bruyeres-le-Chatel))
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Other modifications related to PAW : note the new variables
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pawmixtyp, pawsphmix, pawxcdev, pawnzlm, pawvlbox, ngfftdg, bxctmindg .
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The documentation of the PAW input variables has been improved.
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B4. The development of the features related to strain perturbation continues :
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spin-polarized response function calculations for the strain perturbation
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are available (by D. Hamann)
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See Test_v4 #79.
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Remember, there are still limitations
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in the use of this strain perturbation : LDA only, no spin-orbit coupling.
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B5. MPI parallelization over k-points of the non-linear responses computations
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(by M. Veithen).
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B6. Finite electric field calculations : MPI parallelism over k points,
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and use of symmetry operations, by M. Veithen and J. Iniguez.
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See Test_v4#55 (among others).
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__________________________________________________________________
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C. Most noticeable changes for the developers
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C1. The GNU-Arch repository is now effective, and has been used to merge
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the present version 4.4 (set up by Y. Pouillon).
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C2. Due to C1, change of names for .mod -> _mod
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.so -> _so
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Creation of many new files, to conform with GNU style
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(THANKS, INSTALL, INSTALLME, NEWS, ...). However, the old
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mechanisms are still used.
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The temporary directories in which tests are executed have changed
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name : the first character is now "," instead of "_" (e.g. ,test_20040724
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instead of _test_20040724). This is because all files starting with
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"," are treated as temporary by GNU-Arch by default).
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C3. The use of 'intent' declarations in all routines is now the rule
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rather than the exception ! This is the outcome of a global "beautify"
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operation, lead between August 17 and August 20, with the following developers :
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J. Bouchet, R. Caracas, T. Deutsch, F. Detraux, D. Hamann,
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Mikami-san, M. Torrent, F. Jollet, Y. Pouillon,
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M. Veithen, M. Verstraete, and my self. V. Olevano also contributed, later.
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Also, during this "beautify" operation, the description of each routine
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has been checked, as well as the description of all arguments.
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This was quite heroic ! Lot of similarity with the initial porting
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under ROBODOC, in December 2000, by a dozen of developers also ...
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C4. Changed the name of all source files : switched from .f suffix to .F90 suffix .
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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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D1. New version of anaddb notes, by D. Vanderbilt
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D2. Possibility to use a new pseudopotential format, from DHamann.
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See ~abinit/doc/psp_infos/psp8.info
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The format 8 for ABINIT pseudopotentials is designed to allow users
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who wish to experiment with pseudopotentials, possibly with non-standard
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features, to have great flexibility in doing so. It does not correspond
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to any publicly available tabulation, or the output format of any
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publicly available program, although codes such as FHI98PP (see
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psp6.info) could easily be modified to produce this format. An extended
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discussion follows below the annotated example.
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D3. Band-by-band decomposition of the electronic dielectric tensor
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(by M. Veithen). See Test_v3#77.
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D4. FFT parallelism implementation continues : work by ARoy.
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D5. Use of NetCDF for molecular dynamics trajectories. From MDelaveau.
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See input variable "nctime".
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Also, NetCDF for wavefunction, density, potential files. From MVerstraete.
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Still to be documented.
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D6. (See also the Warning A2)
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This modification has been implemented by Y.-M. Niquet.
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In the GW calculation, the Vxc that is used in v4.4 is no more the
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relativistic version of the Ceperley-Alder functional (that was actually
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present only in this part of ABINIT). The choice of XC functional
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in this part of ABINIT is now governed by the input variable ixc.
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The default value is ixc=1 , that gives a different value of Vxc than
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in v4.3 or earlier versions.
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In order to recover the older results, the value ixc=0 must be used
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specifically in the GW calculation part. However, this practice
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is discouraged, since none of the pseudopotentials has been
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generated using this XC functional.
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More information : the eigenenergy changes (with respect to DFT), in the usual
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GW approximation (diagonal approximation) are computed using
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Delta eig = < wavefunction | Sigma - Vxc | wavefunction > / Z .
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The Vxc in this formula is specifically the one that is affected
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by the new implementation.
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D7. Computation of the kinetic energy contribution to the band gap energy
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in the GW (ACFD-RPA) approximation. Implemented by YM Niquet.
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See routine csigme.f and fkin.f .
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D8. The opportunity to symmetrize the dynamical matrix, inside anaddb,
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is now offered. See the new input variable for anaddb "symdynmat".
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Thanks to this option, artificial symmetry breaking in case of
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body-centered tetragonal lattices can be avoided.
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D9. Change of smoothing function for the kinetic energy, governed by ecutsm.
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Modification by Don Hamann.
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Now, its second derivative is continuous at the
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cut-off energy. This change affect all calculations in which
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the input variable ecutsm is non-zero. See warning A3.
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D10. New input variable, to activate use of Thomas-Fermi kinetic energy functional :
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tfkinfunc.
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D11. Performance improvements (sdirot.f, orthon.f and vtowfk.f routines) by Ralf Meyer.
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D12. Possibility to print eigenenergies in a separate file, with suffix _EIG
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See the input variable "prteig". Contributed by M. Verstraete
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D13. The document "netiquette.html", by Mikami-san, describe the ABINIT netiquette.
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D14. The conducti utility works now for the full conductivity tensor, not only its trace.
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Contributed by P. Ghosh.
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D15. The new ROBODOC version 4.0.24 has been used, thanks to Mikami-san
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(who produced the robodoc.rc file).
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D16. Bug fixes, and additional small modifications : C. Darrigan, D. Hamann, M. Verstraete, J. Janssen ...
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D17. When iscf=-2, the eigenvalues for all the k points are printed anyway (like with prtvol>=2) ...
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D18. In the input file, the sign '=' is now treated as a blank (a separator),
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to avoid some beginner's errors,
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especially that OCTOPUS uses = signs (so, '=' signs are now admitted as separators !).
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</pre>
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