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<html>
<head>
<title>Release notes</title>
</head>
<body>
<h5>Copyright (C) 2000 ABINIT group (XG)
<br> This file is distributed under the terms of the GNU General Public License, see
~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
http://www.gnu.org/copyleft/gpl.txt </a>.
<br> For the initials of contributors, see ~abinit/doc/developers/contributors .
</h5>
<pre>
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.
</pre>
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