[Wien] missing case.scf file

[Lyudmila V. Dobysheva]

> When I run full calculations on the attached Cd2Re2O7.struct file I am not
>  getting a case.scf file returned. 

In the attached struct file you have certainly an excess of Re atoms. It does 
not correspond to your desired composition: you declare Cd2Re2O7, but you have 
Cd4Re24O14.
The distances between atoms are too small: 0.15118 A.U.
Accordingly, the Rmt of the first atom is absolutely unphysical: RMT=    0.0700

Do your other struct files that you mentioned have the same?
One is not to work with such struct files.

>  The
>  other four .struct files that correspond to the rest of the displacements
>  run fine and do produce a .scf file.

I cannot believe.

Best wishes
Lyudmila Dobysheva
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