[Wien] Graphene bandstructure

[Islam, Md F]

Hi,

   Thanks for your suggestion. I have checked up to RKmax=9 but the gap
didn't close. But I was using GGA xc functional. I will try with LDA if it makes 
any difference. I read in some paper, LDA is supposed to be used for these 
calculations.  


Regards,
Fhokrul



________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Hajar Nejati [hajar.nejatipoor at yahoo.com]
Sent: Tuesday, December 22, 2015 11:46 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Graphene bandstructure

I think that RKmax (case.in1) is one of the important computational parameters in an accurate describing of the electronic structure of graphene. I think that RKmax equal to 8.0 leads to a better band structure result for graphene.

All the best



________________________________
From: "Islam, Md F" <islamm at uta.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, December 22, 2015 7:21 PM
Subject: [Wien] Graphene bandstructure

Hi,

    I am trying to do a bandstructure calculation of graphene to check if I can
reproduce results discussed in literature (I am using a unit cell of 2 atoms).
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at Dirac point. But I am
getting a gap of meV even without spin-orbit. I tried both GGA and LDA with
very dense mesh but the gap does not close. So I am wondering if anyone
have any suggestion about how to do it in Wien2k.


Thanks,
Fhokrul

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