[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 16, Issue 6

[Faruq, Muhammad]

Dear Dr Aradi
Thanks for your quick reply. My system is a metallic alloy. I will try with Filling parameter. Then let you know. 
Kind regards 
Muhammad Faruq

> On 15 Dec 2015, at 11:00 am, "dftb-plus-user-request at mailman.zfn.uni-bremen.de" <dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:
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> Today's Topics:
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>   1. Re: CNT Gate Settings (George D Kubas)
>   2. Re: SCC is NOT converged, maximal SCC iterations exceeded
>      (B?lint Aradi)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Mon, 14 Dec 2015 20:47:25 +0000
> From: George D Kubas <gdkubas at student.ysu.edu>
> To: User list for DFTB+ related questions
>    <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] CNT Gate Settings
> Message-ID:
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> An 8,0 CNT in vacuum should be inherently n-type due to chirality , but maybe I need to virtually dope the system to impose this in the program? If so, please excuse my ignorance in this regards. The fermi energy for the SWCNT contacts is 3.84 roughly when calculated, but when the device file is run the fermi energy reads 0 in the detailed.out. This may be the reason for some of my errors. I am going to try the MPI version as well which I was just able to install.
> 
> 
> George D. Kubas
> Materials Science PhD. Candidate
> Youngstown State University
> gdkubas at student.ysu.edu
> (330) 261-2967
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> ------------------------------
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> Message: 2
> Date: Tue, 15 Dec 2015 08:14:18 +0100
> From: B?lint Aradi <aradi at uni-bremen.de>
> To: User list for DFTB+ related questions
>    <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] SCC is NOT converged, maximal SCC
>    iterations exceeded
> Message-ID: <566FBDCA.9080600 at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear Muhammad,
> 
> can it be that your system is metallic? In that case, you would need a
> finit electronic temperature (see keyword Filling).
> 
>  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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> End of DFTB-Plus-User Digest, Vol 16, Issue 6
> *********************************************