[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 59, Issue 2

[刘雷]

Thank you very much for your explaination .The valence band calculated by dftb+ is in agreement with LDA while the conduction band is not,which verifies what you said.
However,what about diamond(C without d electron) ? It's bandstructure by dftb+ shows the same phenomenon as Si.
What's more,by using the DFTB+ in Material Studio,I got the correct bandstructrue of Si.


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> 发送时间: 2012年12月3日 星期一
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> 主题: DFTB-Plus-User Digest, Vol 59, Issue 2
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> Today's Topics:
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>    1. band structure using dftb+ (??)
>    2. Re: band structure using dftb+ (B?lint Aradi)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Mon, 3 Dec 2012 09:39:48 +0800 (GMT+08:00)
> From: ?? <luminescence at ciomp.ac.cn>
> To: dftb-plus-user at dftb-plus.info
> Subject: [DFTB-Plus-User] band structure using dftb+
> Message-ID:
>  <f8c362.1c798.13b5e6b4c66.Coremail.luminescence at ciomp.ac.cn>
> Content-Type: text/plain; charset="gbk"
> 
> Dear all,
> 
> I want to calculate the band structure dynamics of Si using dftb+.
> I followed the guide in the chapter 3 of DFTB+ recipes,however,I got a direct band gap which is nor correct.
> I'm so confused!
> 
> The input parameters for calculating this band structure is: 
> Geometry = GenFormat {
> 8 F
>   Si
>     1 1    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
>     2 1    0.0000000000E+00    0.5000000000E+00    0.5000000000E+00
>     3 1    0.5000000000E+00    0.0000000000E+00    0.5000000000E+00
>     4 1    0.5000000000E+00    0.5000000000E+00    0.0000000000E+00
>     5 1    0.7500000000E+00    0.2500000000E+00    0.7500000000E+00
>     6 1    0.2500000000E+00    0.2500000000E+00    0.2500000000E+00
>     7 1    0.2500000000E+00    0.7500000000E+00    0.7500000000E+00
>     8 1    0.7500000000E+00    0.7500000000E+00    0.2500000000E+00
>     0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
>     0.5430700000E+01    0.0000000000E+00    0.0000000000E+00
>     0.0000000000E+00    0.5430700000E+01    0.0000000000E+00
>     0.0000000000E+00    0.0000000000E+00    0.5430700000E+01
> }
> 
> 
> 
> Hamiltonian = DFTB {
>     SCC = Yes
>     ReadInitialCharges = Yes
>     MaxSCCIterations = 1
>     SlaterKosterFiles {
>       Si-Si = "Si-Si.skf"
>     }
>    MaxAngularMomentum {
>       Si = "p"
>    } 
>    Filling = Fermi {
>      Temperature [Kelvin] = 0.0
>    }
> 
> KPointsAndWeights = Klines {
>     1 0.5 0.0 0.0 # X
>    20 0.5 0.5 0.5 # R
>    20 0.5 0.5 0.0 # M
>    20 0.0 0.0 0.0 # G
>    20 0.5 0.5 0.5 # R
> }
> 
> 
> }
> 
> Options {}
> 
> ParserOptions {
>    ParserVersion = 4
> }
> 
> 
> 
> 
> 
> 
> Any one there help me to fix this problem? All comments are highly appreciated.
> Thanks.
> 
> 
> 
> 
> 
> 
> 
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> ------------------------------
> 
> Message: 2
> Date: Mon, 03 Dec 2012 09:56:21 +0100
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> To: User list for DFTB+ related questions
>  <dftb-plus-user at dftb-plus.info>
> Subject: Re: [DFTB-Plus-User] band structure using dftb+
> Message-ID: <50BC6935.9050100 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
> 
> On 12/03/2012 02:39 AM, ?? wrote:
> > Dear all,
> > 
> > I want to calculate the band structure dynamics of Si using dftb+.
> > I followed the guide in the chapter 3 of DFTB+ recipes,however,I got a direct band gap which is nor correct.
> > I'm so confused!
> 
>  It is due the SK-files. As they only contain s and p channels, only the
> valence band is described properly, but not the conduction band.
> 
>   Best regards,
> 
>   B?lint
> 
> -- 
> Dr. B?lint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
> 
> 
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