The ABINIT Users Mailing List ( CLOSED )

[Vincent Chevrier <vincent.chevrier@dahn.phys.dal.ca>]

Hi,

I'm trying to use AIM for bader charge integration. I have a well
converged DEN file generated using PAW datasets (ecut 20, kptrlen 84).
Below is the content of my .in file. I've tried to vary the values of
lgrad2, lstep2, dpclim, maxatd, maxcpd as suggested by the tutorial with
no success, as well as the values of dpclim, nsa, nsb and nsc. The
calculation dies close to the end of surface determination with the
cluster indicating a segmentation fault (and a core dump). I've
successfully run the AIM code on other similar structures.

I don't think it's a lack of memory as I've dedicated over 2G to this
process and it indicates using very little.
I've tried this on two different machines having different versions of
Abinit (5.4.4 and 5.5) with identical results.

Any help or suggestions would be greatly appreciated.

****** .in file ******
atom 5

crit 2
surf 1
irho 1
ivol 1
dpclim 5.0d-2
dltyp 1
gpsurf 1
nsa 2
nsb 2
nsc 2
**********************

For the truly interested my .in .files .fc (from Abinit website) and DEN
files are available at
http://dahn.phys.dal.ca/AIM_bader_files.tar.gz

Thanks

Vincent

Physics Dept
Dalhousie University