[Wien] I/O-Error in dstart

[Michael Frotscher]

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On Monday 22 September 2003 08:53, Torsten Andersen wrote:

> did your lstart succeed?

yes.

> Otherwise, is it a problem just for this case? If not, try to compile
> dstart with -O0.
> If it is a problem just for this case, check your *.in* files and your
> struct file.

I'd like to put it this way: I'd like to run a rather complex structure (133 
atoms) on a strong parallel machine. Here dstart fails with above error 
message. I am able to run simpler problems on that machine, and I am able to 
run the complex structure on a normal PC (at least the initialization cycle, 
running the scf-cycle would probably take ages).

The structure itself seems to be correct (at least the asymmetric atoms and 
the number of those created by symmetry operations). The atom positions might 
not be entirely correct, which might cause xcrysden to spit out messages like 
"WARNING: atom "xx" has huge number of bonds !!!" or "WARNING: Bond angle 
(0.035521 degrees) between atom xx and atom yy is very small"

But, as I am able to run the initialization cycle on the PC, the problem must 
be elsewhere.

Sincerely,
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany 
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