[Wien] Supercell

[georg at chem.au.dk]

> - By copy case1_super.struct to the new directory, case2, and rename it to 
> case2.struct (structure  file for doped material) I can obtain new space 
> group and struct file generated by Wien2k. I believe that this is the 
> correct way to do with doped materials. But I want to have a confirmation 
> for this.
This is the correct way. The program sgroup might convert your structure into a
different unit cell. There is nothing wrong with this. The structure is the
same, just in a different basis. But if you for interpretive reasons want to
stay with the unit cell that you constructed, don't copy the
case2.struct_sgroup to case2.struct (the init script asks you).
The init program nn might also change your struct file. This you should allways
agree to. nn doesn't change the basis. It only collects symmetry equivalent
atoms.

  Georg

-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885