Copyright (C) 2005-2024 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 October 2004 and February 2005:
M. Beland, F. Bottin, M. Cote, J.-F. Danel, T. Deutsch, D. Hamann,
S. Hamel, L. Henrard, N. Hine, F. Jollet, G. Jomard,
J. Junquera, L. Kazandjian, S. Latil, M. Marques, C. Morari, Mikami-san, J.-P. Minet,
S. Pesant, Y. Pouillon, V. Recoules, G.-M. Rignanese, A. Roy, M. Torrent, M. Towler,
M. Verstraete, G. Zerah, Y. Zhenhua.
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 4.5, released on February 14, 2004.
Changes with respect to version 4.4 :
A. WARNINGS.
B. Most noticeable achievements (for users)
C. Most noticeable changes in the package (for developers)
D. Other changes (or on-going developments, not finalized)
__________________________________________________________________
A. WARNINGS
A1. Bugs have been fixed in the treatment of negative occupation numbers (occopt=6) :
contributions of negatively occupied states were simply forgotten in the
pre-v4.5 version. All references of automatic tests with occopt=6 have been modified.
Bug discovered by MTorrent.
__________________________________________________________________
B. Most noticeable achievements, including interfacing with other codes
Note : in this version 4.5, there are four contributions
for the interfacing of ABINIT with other codes. They have been listed as most
noticeable achievements B5-B8. Interfacing ABINIT with complementary codes
opens new interesting capabilities ...
B1. PAW : stresses and forces are available (M. Torrent, F. Jollet and
F. Bottin (CEA-Bruyeres-le-Chatel)). The efficiency of PAW
has also been improved. The PAW capabilities of ABINIT
are thus now very close to production level, for the ground state
calculations. Expert users might
want to test them, and report their experience to the developers.
It might still be a bit early to declare that everybody should
switch to PAW ...
(Note : response features and GW are not available in PAW)
B2. The development of the features related to strain perturbation has been completed :
GGA functionals are available (by D. Hamann). Thus, elastic constants
and piezoelectric coefficients can be directly computed with GGA.
See Test_v4 #58 and 59 for GGA. See also the other tests
of the strain perturbation : Test_v4 #61-70
(Note : the only limitation left for this perturbation is the unability
to treat spin-orbit coupling. By the way, this same limitation
is still present for the response to electric fields.)
B3. The algorithm "lobpcg" is available as an alternative to band-by-band
conjugate gradient, from Gilles Zerah. Use wfoptalg=4 . See Test_v4#93 and 94.
The band-by-band parallelization of this algorithm should be much
better than the one of the usual algorithm.
B4. The lifetime of positrons can be computed (from Gerald Jomard and Francois Jollet).
See ~/Infos/positronmanual.txt . See also the input variables
"positron" and "ixcpositron", and the Tests_v4#95 and 96.
B5. ABINIT has been interfaced with WanT (by Christi Morari, helped by Gian-Marco
Rignanese). See the input variable "prtwant", as well as
Test_v4#87 . WanT is available under the GNU General Public Licence.
See http://www.wannier-transport.org .
Computations of Wannier functions, as well as
transport properties of nanostructures are made possible.
By the way, N. Marzari informed us that interfacing with
his Wannier code (see http://www.wannier.org) is close to operational... see v4.6 ...
B6. ABINIT has been interfaced with CASINO (QMC code developed by the
group of R. Needs), by N. Hine and M. Towler .
Use prtwf=2 . See the Test_v4#90.
B7. XML pseudopotentials can be read (contribution from JJunquera).
The same pseudopotentials can be read by SIESTA.
In order to activate this possibility, you must :
(1) compile the XMLf90 library from Alberto Garcia
("make xmlf90" should work on PCs where the PGI compiler is available)
(2) compile ABINIT with the -DXMLF90 option
The automatic test is executed thanks to "make testxmlf90".
This contribution opens the way towards common library of pseudopotentials
for different codes.
B8. Cut3D can generate NetCDF output, that can be read by OpenDX.
Contribution by Simon Pesant and Michel Cote. Contact them
in case you want to use this feature.
B9. An ABINIT manual in pdf has been produced by Yao Zhenhua : see
~/Infos/Manual/abinit_433_manual.pdf .
__________________________________________________________________
C. Most noticeable changes for the developers
C1. The use of NetCDF is progressing :
(1) makefile_macros files with the needed NETCDF parameters have been generated
for most platform, by JPMinet.
(2) a library of routines for use of NetCDF inside ABINIT has been
set up by Yann Pouillon, see Src_3ionetcdf
(3) improvements by MVerstraete and YPouillon.
C2. The xmlf90 library of AGarcia can be compiled with "make xmlf90"
(PC, with the PGI compiler). It has been used to read XML pseudopotentials
from JJunquera, see B7.
C3. The automatic generation of list of input files for a given input variable,
has been coded by TDeutsch. See the new script ~/Utilities/var-file-index.py .
This script is activated when "make infos_html" is issued.
C4. Interfaces for all routines of ABINIT are automatically generated,
for improved checking of the code coherence at compile time.
See the script ~/Utilities/abilint.py, developed by TDeutsch.
!To be tested for v4.5.2 ...
__________________________________________________________________
D. Other changes
(or on-going developments, not yet finalized).
D1. The treatment of nstep=0 has been improved by MTorrent :
it should work with metals, and forces should be correct.
D2. The optimization of the parallel FFT has been improved by ARoy.
D3. ionmov=12 has been introduced by JF Danel and Luc Kazandjian
(isokinetic ensemble).
D4. conducti has been improved by VRecoules.
D5. elphon has been improved by MVerstraete
D6. YPouillon has introduced a new calculation for the frequency
grids in ACFD.
D7. Mikami-san has improved the binary tar procedure
D8. tddft.F90 was improved by MBeland, SHamel and MCote : restart and
improved parallelism.
D9. The library "libxc" from Miguel Marques has been included in ABINIT.
At present, it compiles properly, except the util.c routine.
The different XC functionals should be adressed through the usual
"ixc" input variable, for which new values are allowed.
D9. New "optstress" input variable, from MTorrent
D10. Bug fixes : L. Henrard, S. Latil