[Wien] small bug in sgroup

[Stefano Rubino]

Dear wien users,
we found a small bug in the program sgroup.
We are performing a calculations with a Ringwoodite crystal Fe2SiO4. The cell 
has 56 atoms: 8 Si, 16 Fe and 32 O. We chose the following RMT for them: 
Si=1.55, Fe = 1.8, O = 1.5.
Then we simulated a non-stoichiometric crystal by substituting one Si with one 
Fe. Since the Si atoms occupy smaller sites, we decided to change the radius of 
the substituted Iron ONLY to 1.55. However, after running sgroup, the .struct 
file generated by the program has all Iron atoms again with the same RMT (and 
that gives an error in nn).
It is not a big problem because then RMT in the .struct file can be manually 
changed back to 1.55. However, one could difficultly notice it if nn doesn’t 
give an error afterward. 

Stefano Rubino,
Institute for Solid State Physics,
Vienna University of Technology

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