[Wien] system- or usererror?

[Michael Frotscher]

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On Saturday 19 July 2003 12:17, Peter Blaha wrote:
> Most likely a user error.

I'm not too sure about that, but will be glad to be shown otherwise.

> TiC should converge within 6-7 iterations.

I try to run the same sample with the same parameters and get different 
results all the time. When I check, the settings seem correct, i.e. the 
space-group is shown correctly, the number and kind of nearest neighbors 
corresponds to a face-centered cubic structure and so on. When I run SCF, 
most of the time I get either a "address error" or a segfault.
Once the calculation went through, I even could plot an Electron Density Plot, 
which sadly enough did not correspond to the sample.

Shouldn't WIEN give reproducable results with the same settings and input 
data?

Sincerely,
- -- 
Michael Frotscher
Institut für Anorganische und Angewandte Chemie
Universität Hamburg

 
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