[Wien] I/O-Error in dstart

[Michael Frotscher]

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Dear Dr. Blaha

> This file is created by lstart. It should contain the atomic density for
> every atom in your structure, but aparently it is either empty or too
> short and does not contain all atoms of your unitcell.

cub23.rsp does contain information about all atoms of the unitcell.

> Most likely the problem is your case.inst file, which does not contain
> a proper input for all your atoms.
>
> grep ATOM case.rsp          shows you for which atoms a density is present.
>
> Then check/compare with your case.inst file and any possible messages in
> case.outputst.

case.rsp and case.inst match, i.e. they contain the same (correct) number 
atoms. There is one warning in the outputst-file, though, telling me that for 
good atomic total energies I should probably change the radial mesh. But I 
don't believe this to be the cause of the fortran error, as I also get this 
warning on the PC.

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