[DFTB-Plus-User] Run DFTB+ job

[khorshed at cc.kogakuin.ac.jp]

Dear All,
I am a new user of DFTB+.  I have downloaded DFTB+ 1.2 version and I am 
trying to to run a Molecular dynamics with NVT. Input file is ok. 
Somebody would you please let me know how to start the job. I mean run 
DFTB script to start DFTB+ job. For example in Material studio RunDFTB 
scripts are located ---etc/DFTB/bin/ in the main Material Studio 
directory. In that case RunDFTB.sh is used to to run DFTB job for linux. 
For me, I am little bit confused how to start job. 
   
Regards,
Khorshed 
Kogakuin University



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> Today's Topics:
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>    1. Re: Relaxation of SiNW (B?lint Aradi)
>    2. PDOS (Mani Farjam)
>    3. Re: PDOS (B?lint Aradi)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Mon, 21 Oct 2013 18:09:13 +0200
> 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] Relaxation of SiNW
> Message-ID: <526551A9.8030307 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear Nadia Salami,
> 
> > Thanks for your swift response.
> > I have used pbc-0-3 and pbc-0-2, but I faced to this error, I don't 
know
> > to solve this problem. Would you gide me?
> 
> Sorry, but I can not reproduce your problem. Using the distributed
> dftb+negf binary and SiNW example, I get no errors with pbc-0-3.
> 
>   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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> 
> ------------------------------
> 
> Message: 2
> Date: Tue, 22 Oct 2013 08:23:26 +0330 (IRST)
> From: Mani Farjam <farjam at nano.ipm.ac.ir>
> To: User list for DFTB+ related questions
> 	<dftb-plus-user at dftb-plus.info>
> Subject: [DFTB-Plus-User] PDOS
> Message-ID: <18231502.49327.1382417606034.JavaMail.root at zmail.ipm.ir>
> Content-Type: text/plain; charset=utf-8
> 
> Dear All,
> 
> Currently, PDOS can be obtained for different atoms in the system and 
also
> shell resolved to s, p, etc. I am interested also in resolving the p 
states,
> so as to obtain sp2 and pz contributions. Any suggestion? Many thanks.
> 
> Best Regards,
> 
> Mani Farjam
> 
> --
> Dr. Mani Farjam
> School of Nano-Science, Institute for Research in Fundamental Sciences
> Tehran, Iran
> 
> 
> 
> ------------------------------
> 
> Message: 3
> Date: Tue, 22 Oct 2013 09:17:58 +0200
> 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] PDOS
> Message-ID: <526626A6.6070409 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear Mani,
> 
> > Currently, PDOS can be obtained for different atoms in the system 
and also
> > shell resolved to s, p, etc. I am interested also in resolving the p 
states,
> > so as to obtain sp2 and pz contributions. Any suggestion? Many 
thanks.
> 
> Currently it is not possible, the DFTB+ code would have to be modified
> for that. As a workaround, you can let the code to write out the
> eigenvectors, and look at the orbital decomposition of the 
eigenvectors
> belonging to eigenenergies in the interesting range.
> 
>   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 69, Issue 12
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