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Re: [abinit-forum] A question about the calculation of the graphite and graphene


Chronological Thread 
  • From: 文沈 <wshen02@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] A question about the calculation of the graphite and graphene
  • Date: Mon, 9 Mar 2009 14:34:35 -0800
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Does this point matter a lot? I am just using the normal sampling as follows
nshiftk 4
 shiftk  0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
 ngkpt 4 4 4     
could you tell me why the sampling of the k point will have a effect on the calculation result?

yours
Wen

On Mon, Mar 9, 2009 at 12:52 PM, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
Does your reciprocal space sampling include the point where conduction
bands crosses the valence bands ?

On Mon, Mar 9, 2009 at 6:46 PM, 文沈 <wshen02@gmail.com> wrote:
> Dear Abinit users,
> I am currently using abinit to calculate the dielectric function of graphite
> and graphene. But the problem is whatever pseudopotential I use, I get very
> bad result which I mean I get nearly all 0 for the imaginary part. I've
> already made sure that my structures are right.
>
> So anybody who calculate the dielectric function for Carbon please give me
> some idea what is the problem.
> Thanks a lot !
>
> Yours
> Wen
>



--
Pierre-Matthieu Anglade



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