[Wien] I/O-Error in dstart

[Michael Frotscher]

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Dear Dr. Blaha

Thank you for your help!

> No, you cannot ignore that.

I thought so.

> a) Do you know that for those rhombohedral lattices you must give a
> "strange" unconventional input: lattice parameters in hexagonal settings,
> positions in rhombohedral setting ???
> For sure this is NOT the way the data are stored in ICSD, but you must
> convert them (see struct file description in UG)

Yes. I used the icsd-data (dataset 452, btw) and used the lattice parameters 
in hexagonal settings (angles 90/90/120) and converted all atom positions 
using the "hex2rhomb" tool supplied with Wien2k. 
>
> b) Sometimes the crystallographers "see" a certain position, which,
> however, is occupied only fractional.
> Are those Cu positions fully occupied ?  Is your compound  (B_113 Cu_20) ?
> At least this is the composition in your struct file.

Actually the struct-file totals to B_111 Cu_22, if I'm correct. Nevertheless I 
am _not_ sure if that's anywhere near the correct composition. According to 
the atom positions and symmetry operations in the icsd-file, it is. The 
compound is being described as Cu4.5 B104 as well as CuB_23, which is not the 
same (if near).

So I guess I'll have to clear up the structure first before I can begin with 
the calculations.

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