[Wien] total energy

[Souraya GOUMRI-SAID]

Dear Chandrica,


I think that wien2k is mainly devoted to solids with a known structure and 
group symmetry. But in some cases you can do it for less symmetrical 
compounds such as chains, "simple" polymers, clusters etc...

I would like to suggest you to optimize your structure with a computational 
chemistry code, like cristal or Gaussian packages, you will obtain the 
accurate space group and the optimized distance (sometimes you may obtain 
different geometries with different energies). After that, you can use these 
data : atoms positions and space group in Wien2k, in order to generate a 
supercell. 

I can not be sure if this method is 100 % efficient, but you can try it.

good luck,

Souraya
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