Release notes

##### Copyright (C) 2000 ABINIT group (XG)
This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
For the initials of contributors, see ~abinit/doc/developers/contributors .

    Many thanks to the following contributors to the ABINIT project
    between March 2000 and July 2000:
    Jean-Michel Beuken, Francois Detraux, Razvan Caracas, Alessio Filipetti,
    Martin Fuchs, Francois Jollet, Bernard Magne, Masayoshi Mikami,
    Gian-Marco Rignanese, Jean-Yves Raty,
    Aline Roy, Luc Sindic, Massimiliano Stengel, Gilles Zerah.

    I think it is worth to read carefully
    all the modifications that are mentioned in the present file,
    and examine the links to help files or test cases ...
    This might take some time ...
    Please note the WARNINGS !

    Xavier

    __________________________________________________________________

    Version 2.3, released on July 31, 2000.

    Changes with respect to version 2.2 :

    A. Changes for the installation.
    B. Most noticeable changes in the code.
    C. WARNINGS.
    D. Other changes.

    __________________________________________________________________

    A.  Changes for the installation.

    A1. (nothing for this version)

    __________________________________________________________________

    B.  Most noticeable changes.

    B1. The abinis_help has been split into two parts (a list of
        input variables, and the explanation part), and translated
        to HTML, with the creation of adequate hyperlinks.
        It is available from the Web site, as well as from the
        usual ~abinit/doc/users directory (see ~abinit/doc/users/abinis_help.html
        and ~abinit/doc/input_variables/keyhr.html).
        Also, the tutorial is now available under HTML, with links
        to the above-mentioned files
        (see ~abinit/doc/tutorial/welcome.html).
        This work has been done by Razvan Caracas.

    B2. The spin-orbit coupling has been coded.
        Presently, the total energy, the density and the electronic
        structure should be OK. Forces and stresses are not yet working.
        There are new input variables : "nspinor", "nspden", "pspso".
        Also, "spinat" has been modified, as the magnetization
        becomes a vector.
        See tests 74 and 75 of Test_v2 .
        This work has been done by G. Zerah, F. Jollet and X. Gonze.

    B3. ABINIT has been placed under CVS, locally, as well
        as on the SourceForge Web site (http://www.sourceforge.net).
        Developpers might have a look
        at  ~abinit/doc/developers/collab .

    B4. The determination of symmetries has been improved :
        the Bravais lattice and the point group are automatically
        recognized and written ; the non-primitive cells
        can be automatically reduced to primitive cells
        (see option -1 to the input variable "brvltt").
        Also, the k point generator is better :
        nkpt can be automatically computed ;
        other grids than Monkhorst-Pack one are available
        (see the input variable "kptrlatt");
        the best k point grid can be automatically selected
        (see the input variable "prtkpt").
        In the process of doing this, the meaning of the
        input variable "kptpot" had to be changed, see C5.

    B5. Introduction of Nose-Hoover thermostat (ionmov=8),
        by J.-Y. Raty. Related input parameters :
        "noseinert", "noseit", "noseft".

    B6. An additional parallelisation for SMP machines,
        using OpenMP, has been coded by A. Roy.
        Note, however, that it should NOT yet be used, since
        it has not been optimized, and many things
        are still to be be understood in order to provide speed-up.
        FFTs are parallelized on one of the dimensions ;
        non-local pseudopotential part of the Hamiltonian is parallelized
        over plane waves, as are orthogonalisation operations.

    __________________________________________________________________

    C.  WARNINGS

    C1. The new input variable "nbdbuf" (see D17) has been introduced.
        With its default value, it modifies the stopping criterion
        of non-self-consistent calculations and metallic response-function
        calculations, compared to version 2.2.
        In order to recover the old behaviour in these cases, use
        nbdbuf 0

    C2. The input variable "spinat" is now a vector (see B2), instead
        of a scalar in version 2.2.
        In order to recover the old behaviour in this case, use
        vectors having the old slcalar value for the z-component.

    C3. The header of wavefunction, density and potential files
        has additional variables : pspso, nspden, nspinor, fermie .
        Also, the body of the wavefunction files now contains the
        occupation numbers.
        ABINITv2.2 and before are not able to read the new files.
        ABINITv2.3 is able to read all files.
        Cut3d from the web site does NOT work with the new header.
        A new version of cut3d is in preparation.

    C4. The mean of the potential has been redefined, to give agreement
        with the Janak's theorem. Eigenenergies are changed with respect
        to the previous version. You can recover the old values
        by hand, by subtracting the mean of the XC potential.

    C5. There has been large modifications of the routines
        that preprocess the input file.
        Previously, inprep.f called indims.f, and inmain.f
        called invars.f .
        Now, there is first invars0.f, then invars1m.f that
        calls invars1.f, then invars2m.f that calls invars2.f
        (the 'm' stands for 'multi').

    C6. The meaning of the input variable "kptopt" has changed :
        a band structure calculation needs a negative value,
        and initialization of the input variables "nkdiv" and "kptbounds".
        The input variable "ngkpt" has dimension
        ngkpt(1:3) instead of ngkpt(1:4).
        The input variable "nshiftk" must be used instead of ngkpt(4)
        Additional WARNING : ABINIT is unable to see whether
        you have modified your old files to the new setting ! It will
        default nshiftk to 1 , and so use only one shift, even
        if you are listing 2 or 4 shifts.

    __________________________________________________________________

    D.  Other changes.

    D1. The parallel version on a Cray T3E has been considerably
        speeded up by A. Roy

    D2. The susceptibility and dielectric matrix can now been computed
        for imaginary frequencies, by M. Fuchs
        New input variables : "ikhxc", "nfreqsus", "freqsusin", "freqsuslo"

    D3. A tentative makefile_macros file for parallel version of SP2
        has been communicated by B. Magne .

    D4. Bug corrected : the use of XF history is now correct
        in the parallel version, by M. Stengel.

    D5. GW development is going on, by G.-M. Rignanese.
        See the new input variable "optdriver".

    D6. ABINIT has been installed on NEC, by G.-M. Rignanese.
        Not yet optimized. See ~abinit/Machine_dept_files/NEC .

    D7. The MPI parallel version is available for HP S-Class and N-Class
        machines, by L. Sindic.

    D8. Additional new input variables, related to timing and automatic
        exit : "chkexit", "timopt".

    D9. Ifc code : for FCC lattices, it is now possible to sample the
        q Brillouin Zone with the Gamma point
        only (using a 1x1x1 BCC sampling), see Test_v2#39.

    D10. Additional miscellaneous informations, about
         visualisation of densities (VASP Data Viewer, XCrysDen),
         and phonon modes (PLOTMTV), by M. Mikami, see ~abinit/Infos/Miscellaneous

    D11. For response-function calculations, the f-sum rule is now
         correct for partial occupation numbers

    D12. Test_paral : tests #5 and #6 created, test #2 modified.

    D13. Test_cpu : increased the run time, to improve statistics. Also,
         suppresses ngfft 16 and 18.

    D14. The time analysis has been improved, and is now OK for RF

    D15. A database of atomic masses has been created.
         See the input variable "amu".

    D16. The self-documentation project is now documented (!),
         in ~abinit/doc/developers/rules_coding , section 10.e .

    D17. The input variable "nbdbuf" has been introduced.
         It defines a buffer of wavefunctions, to stabilize calculations
         of metallic response-function, and to get rid off
         spurious effects in the non-self-consistent optimization
         of wavefunctions.