[Wien] segmentation fault error for beta-cristobalite

Joel Abrahamson jtabrahamson at yahoo.com
Mon Jul 12 20:57:00 CEST 2004


Dear WIEN users,
I am trying to model beta-cristobalite (SiO2), but the
SCF cycle keeps crashing in LAPW0. The dayfile looks
like this:

start       (Thu Jul  1 22:31:14 CDT 2004) with lapw0
(20/20 to go)
>   lapw0       (22:31:14) Segmentation fault
7.3u 0.1s 0:07.74 96.7% 0+0k 0+0io 285pf+0w

>   stop error

Oddly enough, I was able to model alpha-quartz SiO2
without ever encountering this error. Models of TiC,
fcc Ni, and Al2O3 also worked fine.
When I tried to run calculations for HfO2 and Ta2O5, I
got a similar looking dayfile, except the segmentation
fault was in LAPW2.
Does anyone have ideas about what might be behind
this?

Here are my system specs:
AMD Athlon processor 2.5 GHz
512 MB memory
Debian Linux
IFC 90 compiled LAPACK

My struct file for cristobalite is attached.
Sincerely,

=====
Joel Abrahamson
Advanced Materials Research Laboratory
University of Illinois-Chicago

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