The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear ABINITioners,

ABINIT version 4.2.4 is available ...
You will find it on the Web site, as usual.

The complete sources and tests are available, as well as the sequential
and MPI-parallel executable versions for
Compaq/DEC_EV67 OSF, Compaq/DEC_EV56 LINUX
PCLinux with the PGI and Intel compilers, SGI Octane R14000 biproc .

ABINITv4.2.4 is the preferred version for production.
A list of known problems can be found at ~ABINIT/Infos/known_problems .
If you were still using v4.0 or an older version, please switch to this 
v4.2.4,
that will likely be the preferred production version during a few months...

The v4.3.3 should be available soon, as well as the v4.1.5.

Release notes can be found at
http://www.abinit.org/ABINIT/Infos_v4.2/Release_notes/release_notes.htm

The list of modifications of v4.2.4 with respect to v4.2.3
is quite large, see below. Note that the bug that precluded the
use of mkmem (mkqmem and mk1mem)=0 for response-function calculations in 
parallel
has been removed ! Also a bug related to the response-function calculations,
for spin-polarized systems, non-zero q, has been removed. A large number
of other minor bugs have been removed.

Many thanks to F. Bruneval, M. Boulet, D.R. Hamann, Hasegawa-san, M. Lee,
M. Merli, Mikami-san,  J.-P. Minet, Nishida-san, A. Oganov, V. Olevano,
V. Recoules, A. Roy, F. Tournus, M. Veithen, M. Vertraete,
for bug reports/fixes or other contributions
Also, thanks to J.-M. Beuken for the Web site.

Have fun with v4.2.4 !

Xavier

--------------------------------------------------------------------

<P>From 4.2.3 to 4.2.4 :</P>
<UL>
  <LI>4a.1. Makefile, descrip.mms (version number)</LI>
  <LI>4a.2. */chkinp.f (check nkpt>1 for tetrahedron method)</LI>
  <LI>4a.3. Infos/varfil.htm (document k point constraint for tetrahedron 
method)</LI>
  <LI>4a.4. Infos/known_problems (the header had not been updated)</LI>
  <LI>4a.5. */symanal.f (format bug, line 286, from MVerstra)</LI>
  <LI>4a.6. */loop3dte.f (cpp bug fix, line 428, from JPMinet)</LI>
  <LI>4a.7. */eltfrloc3.f (cpp bug fix, line 205, from JPMinet)</LI>
  <LI>4a.8. */insy3.f (cpp bug fix, line 91, from JPMinet)</LI>
  <LI>4a.9. */vlocalstr.f (cpp bug fix, line 188, from JPMinet)</LI>
  <LI>4a.10. */dbeta.f (cpp bug fix, line 7, from JPMinet)</LI>
  <LI>4a.11. */metstr.f (cpp bug fixes, from JPMinet)</LI>
  <LI>4a.12. */mkffnl.f (cpp bug fix, from JPMinet)</LI>
  <LI>4a.13. */psp7in.f (cpp bug fix, from JPMinet)</LI>
  <LI>4a.14. */apoisson.f (cpp bug fix, from JPMinet)</LI>
  <LI>4a.15. */bpoisson.f (cpp bug fix, from JPMinet)</LI>
  <LI>4a.16. */bonds.f (format bug fix, line 276, from MVerstra)</LI>
  <LI>4a.17. */moddiel.f (declare potg0(4))</LI>
  <LI>4a.18. I*/contrib* (new address of JJunquera)</LI>
  <LI>4a.19. */macroave.f (bug fix by MVeithen)</LI>
  <LI>4a.20. */conducti.f (changes to avoid crash on Taylor)</LI>
  <LI>4a.21. I*/known_problems (suppress P410, check was done by 
VRecoules)</LI>
  <LI>4a.22. I*/known_problems (introduce P41.12)</LI>
  <LI>4a.23. */hdr_clean.f (correct intent)</LI>
  <LI>4a.24. */bstruct_clean.f (correct intent)</LI>
  <LI>4a.25. Test_paral/Run.pl (set nodes names correctly)</LI>
  <LI>4a.26. Infos/vargs.htm (correct the description of the model 
preconditioner, bug fix from
FTournus)</LI>
  <LI>4a.27. I*/contrib* (FTournus)</LI>
  <LI>4b.1. */gstate.f (correct iexit in case itime=ntime, from DRHamann)</LI>
  <LI>4b.2. */scfcv.f (add status calls)</LI>
  <LI>4b.3. */invars0.f (check for ntype)</LI>
  <LI>4b.4. */ingeo.f (check for type)</LI>
  <LI>4b.5. Infos/FAQ.htm (correct location of pcpm.gif)</LI>
  <LI>4b.6. Infos/abinis_help.htm (change *.html to *.htm)</LI>
  <LI>4b.7. Infos/varbas.htm (comment about the limit of nsym)</LI>
  <LI>4b.8. Infos/vargs.htm (small change in fband description)</LI>
  <LI>4b.9. */partial_dos_fractions.f (bug fix for spin-polarized system, from 
FBruneval)</LI>
  <LI>4b.10. */tetrahedron.f (bug fix for spin-polarized system, from FBruneval and 
MikeyLee)</LI>
  <LI>4b.11. Infos/contributors (MikeyLee)</LI>
  <LI>4b.12. */tetrahedron.f (format problem, from MVerstra)</LI>
  <LI>4b.13. */sigma.f (correct list authors, from VOlevano)</LI>
  <LI>4b.14. Mach*/IBM/mpif.h (adjust to MPI-2, from MBoulet)</LI>
  <LI>4b.15. in Test_v3/Refs, t30.out and t31.out (update due to 4b.13)</LI>
  <LI>4b.16. in Test_v4, t61.in and t64.in (update due to 4b.3)</LI>
 <LI>4c.1. */invars2m.f (bug fix by Nishida-san)</LI>
  <LI>4c.2. Infos/contributors (Nishida-san)</LI>
  <LI>4c.3. Tutorial/Run.pl (copy of files was needed, activate t61 to 
t68)</LI>
  <LI>4c.4. */chieps.f (needed to close the wf files and to deallocate the 
arrays)</LI>
  <LI>4c.5. Tutorial/t61.in (from FBruneval)</LI>
  <LI>4c.6. in Tutorial/Refs, create t6x.out for x=1...9 (due to 4c.3)</LI>
  <LI>4c.7. */timana.f, */outstat.f, */resp3dte.f (fix bug thanks to def of 
channels 220, 240 and
270)</LI>
  <LI>4c.8. */outvar1.f (irdddk was missing)</LI>
  <LI>4c.9. */defs_common.f (place correctly irdddk)</LI>
  <LI>4c.10. */wanvec.f (correct dim of qsize, from ARoy/MBoulet)</LI>
  <LI>4c.11. */lwf.f (correct dim of Omega_I, from ARoy/MBoulet)</LI>
  <LI>4c.12. */pspini.f (correct second call to pspatm, from 
ARoy/MBoulet)</LI>
  <LI>4c.13. */outstat.f (declare kg_dum as integer)</LI>
  <LI>4c.14. */nstwf3.f (correct BUG : use of mkmem==0 in RF, and in 
parallel)</LI>
  <LI>4c.15. */vtowfk3.f (correct BUG : use of mkmem==0 in RF, and in 
parallel ; set counter to 0 in
two status calls)</LI>
  <LI>4c.16. */vtorho3.f (set counter arg in two status calls)</LI>
  <LI>4c.17. */outwf.f (correct spin-parallelism)</LI>
  <LI>4c.18. */addout.f (correct deallocation, from MMerli)</LI>
  <LI>4c.19. Infos/contributors (MMerli)</LI>
  <LI>4c.20. */inwffil3.f (timab was missing)</LI>
  <LI>4c.21. Mach*/HP/makefile_macros.stardust (better, from AOganov)</LI>
  <LI>4c.22. */driver.f (initialize iexit)</LI>
  <LI>4c.23. Infos/varrlx.html (better description of ecutsm)</LI>
  <LI>4c.24. */chkinp.f (new condition on ecutsm)</LI>
  <LI>4c.25. Infos/varrf.html (correct rfstrs description, from DHamann)</LI>
  <LI>4c.26. */cut3d.f (correct bug spin for density)</LI>
  <LI>4c.27. */wffile.f (correct bug .xsf, from MVerstra)</LI>
  <LI>4c.28. */dotprodm_vn.f, */dotprod_vn.f (BUG in the spin-polarized case, 
imaginary part, bug fix
by Hasegawa-san)</LI>
  <LI>4c.29. */scfcv3.f (BUG in the RF spin-polarized case, real part due to 
vxc, bug fix by
Hasegawa-san)</LI>
  <LI>4c.30. */fermi.f (portability bug line 175, bug fix by F. Bruneval)</LI>
  <LI>4c.31. Infos/contrib* (for Hasegawa-san)</LI>
  <LI>4c.32. */symbrav.f (avoid reshape with pad)</LI>
  <LI>4d.1. Infos/known_problems* (suppress P41.10 and P401)</LI>
  <LI>4d.2. */partial_dos_fractions.f (declare iout as integer)</LI>
  <LI>4d.3. */ewald4.f (initialize d2gm)</LI>
  <LI>4d.4. */scfcv.f (non-zero prtstm : stress set to zero)</LI>
  <LI>4d.5. Infos/kn* (suppress P42.4 and P42.5)</LI>
  <LI>4d.6. */scfcv.f, */scfcv3.f, */scprqt.f (arg order in scprqt calls, bug fix 
from MVerstra)</LI>
  <LI>4d.7. */partial_dos_fractions.f (deallocate was missing, bug fix from 
Mikami-san)</LI>
  <LI>4e.1. Infos/kn* (date)</LI>
  <LI>4e.2. */partial_dos_fractions.f (iout set to ab_out)</LI>
  <LI>4e.3. Mach*/*DEC*/makefile_macros.DecLinux.tux (location of mpif.h, from 
MVerstra)</LI>
  <LI>4f.1. Tests_v4/Refs/t46.out (update, due to 4d.4)</LI>
  <LI>4f.2. Infos/known_problems (add makefile_macros, update)</LI>
  <LI>4f.3. Infos/contributors (add jpminet)</LI>
</UL>
<P>(Last modif on 20040329)</P>