[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 72, Issue 8
Anant Srivastava
srivastavaanant524 at gmail.com
Fri Aug 28 13:05:25 CEST 2020
Thanks @Chunbo Zang Sir and Dr. Bálint Aradi Sir for helping me out. I am
able to work now.
*Anant Srivastava*
*Research Scholar*
*Materials Science Engnieering*
*IIT Kanpur*
On Wed, Aug 26, 2020 at 3:30 PM <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:
> Send DFTB-Plus-User mailing list submissions to
> dftb-plus-user at mailman.zfn.uni-bremen.de
>
> To subscribe or unsubscribe via the World Wide Web, visit
>
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> or, via email, send a message with subject or body 'help' to
> dftb-plus-user-request at mailman.zfn.uni-bremen.de
>
> You can reach the person managing the list at
> dftb-plus-user-owner at mailman.zfn.uni-bremen.de
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of DFTB-Plus-User digest..."
>
>
> Today's Topics:
>
> 1. Re: Regarding installing dftb+ (bob)
> 2. Re: Regarding installing dftb+ (Bálint Aradi)
> 3. Re: How can I get the Eigenvectors(down)? (Ben Hourahine)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 25 Aug 2020 21:40:59 +0800
> From: bob <zhangchunbo at whu.edu.cn>
> To: User list for DFTB+ related questions
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Regarding installing dftb+
> Message-ID: <DF7C389E-035B-455B-85F2-A83AF9248D08 at whu.edu.cn>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Anant
>
> If you unzip the DFTB+20.1, you can find an executable file dftb+ in
> the file with the route: ~/dftbplus-20.1.x86_64-linux/bin. If you want to
> use this on your linux system computer, you need to copy the excitable file
> dftb+ to your ~/bin. By following steps:
> 1.cd ~/dftbplus-20.1.x86_64-linux/bin
> 2. cp dftb+ /usr/local/bin
> After this you can open your compute file and type dftb+ and click enter
> keyboard. This will begin to compute.
> Chunbo Zhang
>
> > 2020年8月25日 下午5:19，Anant Srivastava <srivastavaanant524 at gmail.com> 写道：
> >
> > Dear Sir/Madam,
> > I am very new to DFTB+. I am not able to
> understand how to install DFTB+ 20.1. I am trying from both precompiled
> excutable and source code.
> > Please help me out here.
> >
> >
> >
> >
> > Anant Srivastava
> > Research Scholar
> > Materials Science Engnieering
> > IIT Kanpur
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20200825/31514a8e/attachment-0001.htm
> >
>
> ------------------------------
>
> Message: 2
> Date: Tue, 25 Aug 2020 15:41:58 +0200
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] Regarding installing dftb+
> Message-ID: <a0250a29-386e-bcbf-15c4-f99e6f31a826 at uni-bremen.de>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Dear Anant,
>
> download the precompiled package:
>
>
> https://github.com/dftbplus/dftbplus/releases/download/20.1/dftbplus-20.1.x86_64-linux.tar.xz
>
> unpack it with
>
> tar -x -v -J -f dftbplus-20.1.x86_64-linux.tar.xz
>
> You should change your PATH and PYTHONPATH variables, to make sure
> everything works smoothly. Assuming that you stored and extracted the
> archive in the SOMEDIR folder (and that you use the BASH-shell), do:
>
> export PATH=SOMEDIR/dftbplus-20.1.x86_64-linux/bin:$PATH
> export
>
> PYTHONPATH=SOMEDIR/dftbplus-20.1.x86_64-linux/lib/python3.6/site-packages:$PYTHONPATH
>
> You may add those lines also to your .bashrc, if you need it often.
>
> Best regards,
>
> Bálint
>
>
>
> On 25.08.20 11:19, Anant Srivastava wrote:
> > Dear Sir/Madam,
> > I am very new to DFTB+. I am not able to
> > understand how to install DFTB+ 20.1. I am trying from both precompiled
> > excutable and source code.
> > Please help me out here.
> >
> >
> >
> >
> > *Anant Srivastava*
> > *Research Scholar*
> > *Materials Science Engnieering*
> > *IIT Kanpur
> > *
> > */
> > /*
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> >
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
>
> ------------------------------
>
> Message: 3
> Date: Tue, 25 Aug 2020 21:27:22 +0100
> From: Ben Hourahine <benjamin.hourahine at strath.ac.uk>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] How can I get the Eigenvectors(down)?
> Message-ID: <48832541-9620-4f62-a34f-1092081fcd8c at strath.ac.uk>
> Content-Type: text/plain; charset="utf-8"
>
> Hello,
>
> is your calculation spin polarized? If not, then both up and down are
> identical.
>
> Regards
>
> Ben
>
> On 12/08/2020 00:41, Danyang Wang wrote:
> > Hi,
> >
> > Hi,
> > I need to find the eigenvectors of atoms and it shows below:
> >
> > Coefficients and Mulliken populations of the atomic orbitals
> > Eigenvector: 1 (up)
> > 1 H s 1.000000 1.000000
> >
> > Could anybody tell me why all of the output eigenvectors are up? Is
> > there any ways to get eigenvectors (down)? Thank you.
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmailman.zfn.uni-bremen.de%2Fcgi-bin%2Fmailman%2Flistinfo%2Fdftb-plus-user&data=02%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C8a5ecee005e5430151a508d83e5016a1%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637327861281157296&sdata=9ElsRJ8XnNq34HL%2BPYw8Xht3YRID5lNs6m9jfRlr348%3D&reserved=0
>
> --
> Dr. B. Hourahine, Senior lecturer
> SUPA, Department of Physics,
> University of Strathclyde,
> John Anderson Building,
> 107 Rottenrow, Glasgow G4 0NG, UK.
> +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
> The Department is a partner in SUPA, the Scottish
> Universities Physics Alliance
>
> The University of Strathclyde is a charitable body,
> registered in Scotland, number SC015263
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20200825/165f9f3a/attachment-0001.htm
> >
>
> ------------------------------
>
> Subject: Digest Footer
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
> ------------------------------
>
> End of DFTB-Plus-User Digest, Vol 72, Issue 8
> *********************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20200828/87e29293/attachment-0001.htm>
More information about the DFTB-Plus-User
mailing list