The ABINIT Users Mailing List ( CLOSED )

[marc.torrent@cea.fr]

Hi,

PAW status in Abinit is still "beta" (last stage of "beta");
It will probably be "Production" in the future v5 version.
To  declare that PAW is in "Production" state, we need a lot of feedbacks 
from users.
So you are are welcome if you decide to use paw (and give us your feedback).

PAW is now ready for use ; you have a lot of ground state properties 
implemented and successfully tested (energy, forces, stresses).
Some minors bugs are still present in v4.6.3 (they concern specific part of 
the code and are not visible in a normal GS calculation) ; in particular, you 
cannot use PAW with wfoptalg=4 or with dilatmx<>0...
But it is already corrected in the developper's version and will be available 
from v4.6.4 version.

A few atomic data files are already present on the web site ; Many others 
will come soon.

Marc Torrent
CEA-Bruyeres-le-Chatel
France


============================================================
# From: Paul Fons <paul-fons@aist.go.jp>
# To: forum@abinit.org
# Subject: paw status in 4.6.?
# Date: Mon, 5 Sep 2005 14:53:01 +0900

 I have been interested in using the paw basis to reduce the basis set size 
for 
some of the large (for me anyway) supercells I am doing geometry relaxation 
in. 
Although in the 4.6.2 version of abinit, the tutorial runs correctly, I find 
that when I try and relax ZnO (wurtzite, 4 atoms/cell) that a run time error 
occurs associated with freeing of memory in pawinit (I can send details if 
helpful). This is using g95 on a dual power mac G5. It would appear that 
(from doing diffs) the code is changing quite a bit in the paw routines 
between minor versions. Are the paw routines usable at this point or are they 
"under construction"? Running the same ZnO input file on the latest linux pc 
binary (4.6.3), the run gives garbage (the SCF energy values jump all over 
the place). One of the reasons I ask is that I cannot be sure that it is a 
compile issue or not (with g95). Using the 4.4.3 (xlf?) binary for the mac 
from the web site gives reasonable energies and looks like it is working 
alright leading to the confusion.

It would also appear from the release notes that paw was significantly 
improved in going form 4.4 to 4.5 to 4.6 (paw almost beta quality). In short, 
I would like to be able to compile abinit myself so I can run under mpich and 
use at least two cpus (if not more later) for my calculations and I would 
like to know if the code is stable. Has anyone else compiled a 
serial/parallel version of the 4.6 (I have yet to try 4.5) and is there a 
binary available somewhere (why do the mac binaries stop at 4.4?)

In any case, thanks all for listening to my rambling. I really would like to 
use PAW as it would appear to have many of the advantages of FLAP without the 
overhead (my lack of cpu power is showing!)

Paul