Dear Colleagues,

Upon running ADF-BAND on a triclinic unit cell, I have a Segmentation
Fault apparently in the middle of the Lattice input. The unit cell I'm
running has a = 7.336 A, b = 10.449 A, c = 6.876 A, alpha = 90.11 deg,
beta = 110.95 deg, and gamma = 69.52 deg. I use the Units statement to
use Angstrom lengths. My input file for Lattice looks like

Lattice
7.336 0.0 0.0
3.6559 9.7886 0.0
-2.4585 0.9041 6.3575
End

Where I used a standard formula to write the a, b, c vectors in a
Cartesian frame. ADF-BAND dies with a segmentation fault after inputting
the first two lines of Lattice (and echoing back the correct lengths of
the unit cell sides, in au). Is there some known issue about using a
negative value in Lattice? Any help would be greatly appreciated.

BTW this problem has 30 atoms in the unit cell, and I've constructed the
basis input (after clearing the usual Dependent Basis errors) to have
556 basis functions total (Dirac + Basis), I'm running on 4 processors
of a Linux cluster and have allocated 256 MB ram on each node to the
calculation. Perhaps it is a memory error?

Any and all help greatly appreciated!!

Joe

Josef W. Zwanziger tel: (902) 494-1960
Professor of Chemistry and fax: (902) 494-1867
  Canada Research Chair in net: jzwanzig_at_dal.ca
  NMR Studies of Materials web: http://jwz.chem.dal.ca
Dept. of Chemistry
Dalhousie University
Halifax, NS
B3H 4J3 CANADA
Received on 2004-05-10 16:26:29