[Wien] help required

[Rocquefelte]

The band gap estimated from the DOS is always larger than the one 
extracted from the band structure (which is more accurate).
To estimate the fundamental band gap you should consider the one deduced 
from the band structure.

The difference you observed is certainly due to the existence of a broad 
band which has a very low density near the Fermi energy. As a 
consequence, you can have the feeling that you have a gap by looking at 
the DOS.

Could you give more details about your calculations ? Which system ? The 
value of the band gap from the DOS ?

Regards

Xavier


On 04/07/2012 07:41 AM, arqum hashmi wrote:
> Dear Wien2k Users
>
> I am doing non spin polarized calculation. In this calculation, DOS 
> and Band structure are not consistent with each other. DOS shows that 
> it has some band gap but in band structure it shows that it is 
> metallic. I don't know what is the problem in this and why DOS and 
> Band structure is inconsistent with each other.
> i expect that DOS is correct but something is wrong with band structure.
> If any one of you give any suggestion that how i can solve this 
> problem. I will be very thankful to you.
>
> Best Regards
> Arqum Hashmi
>
>
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