[Wien] band gap

[Peter Blaha]

No big surprise.

Failure of DFT to describe localized sysems. Use LDA+U (and be sure to 
use proper magnetic structure!)....

Igor Djerdj schrieb:
>  
> 
> Dear all,
> According to neutron diffraction and synchrotron XRD, the investigated
> compound which is in the form of nanoparticles is VOx(OH)y. I used output
> data from structural probes as an input for Wien 2k, assuming RminKmax=3,
> Gmax=25, potential GGA (default), N(k)=1000. I ended with the  band 
> structure which seems to be metallic,
> but DC conductivity measurement gave semiconductor sigma-T dependence with
> band gap around 0.69 eV. Where is the key in calculation, or is it possible
> that I have influence of nanoparticulate nature of my sample? Any help is
> welcome.
> Regards,
> Igor
>  
> 
> 
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