[Wien] I/O-Error in dstart

[Michael Frotscher]

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Dear Dr. Blaha

> You really want to calculate Cu with RMT=0.2 bohr  ???

Not really, this was a "last resort". I did not know how else to get around 
the errors when running nn:

  ERROR !!!!!!!!!!!!!!!
 RMT( 19)=1.20000 AND RMT( 19)=1.20000
 SUMS TO 2.40000 GT NNN-DIST= 0.41517

Even now I'm not quite sure what this means. If nn calculates the distances to 
the nearest neighbors, what's the "distance" between Atom 19 and Atom 19 
supposed to mean? Or can such errors be safely ignored?

Despite that, distances like

  ERROR !!!!!!!!!!!!!!!
 RMT( 18)=1.20000 AND RMT( 19)=1.20000
 SUMS TO 2.40000 GT NNN-DIST= 0.81984

seem to be quite small, too.

The only reason for this would be an error in the icsd-coordinates.

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