[Wien] help required

[arqum hashmi]

Thanks Sir Xavier, 
but the problem is this that both DOS and band structre showing totally opposite behaviour.
my system is graphene with some doping of Boron nitride.
DOS is good as we expect but band structure shows really strange behaviour. graphene  has zero bandgap in brillioun zone at K point and when i used graphene with BN, we obtain some ferromagnetic at M point when we plot band structure.
 
i don't know whats wrong with band structure.
 
Best Regrads
Arqum Hashmi
 

________________________________
 From: Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Saturday, April 7, 2012 7:02 PM
Subject: Re: [Wien] help required
  

  
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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