[Wien] silicon structure

[Peter Blaha]

Nothing is wrong.
sgroup changes your input structure and shifts the origin to an
inversion center. This moves the Si atoms by (1/8,1/8,1/8).

PS: The spacegroup 227 has 2 different "settings", i.e. origins with
tetrahedral symmetry or with inversion symmetry. Since all matrix elements
can be kept as "real" numbers when inversion symmetry is present, WIEN2k
adopts automatically this setting.

Jedo schrieb:
> Hi,
> 
> I'm a newbie to wien2k. I have done some abinit calculation with 
> silicon. So, I just wanted to start with Silicon again to test it.
> However, when I put the structure in, it gives me a very different 
> structure. I'm not sure what I am doing wrong. My inputs for StructGen 
> for Silicon is
> 
> Spacegroup 227_Fd-3m
> Lattice parameters A 5.43 5.43 5.43
> 90 90 90
> 
> Si  0 0 0
> Si 0.25 0.25 0.25
> 
> Is this correct? I'm used to inputing lattice vectors.
> Thanks for the help
> 
> Jedo
> 

-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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