[DFTB-Plus-User] Slater-Koster files parametrization (Jose Cojal)

[Maxime Van den Bossche]

Dear Jose,

(I will of course let the DFTB+ developers reply about the status of their
parametrization tools.)

About the Hotcent+Tango route: I must admit it that these are still in a
"useable-but-not-so-user-friendly" state, in particular for Tango. I still
have the intention to further improve them, but haven't gotten around to
it. If you have questions in the meantime, feel free to e-mail me or to
create an issue on gitlab.

Best,
Maxime


Op wo 7 okt. 2020 om 12:00 schreef <
dftb-plus-user-request at mailman.zfn.uni-bremen.de>:

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>    1. Slater-Koster files parametrization (Jose Cojal)
>    2. Re: Error in installation (Akanksha Ashok Sangolkar)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Tue, 6 Oct 2020 17:35:36 +0200
> From: Jose Cojal <cojal at physik.hu-berlin.de>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] Slater-Koster files parametrization
> Message-ID: <80A53ABE-3FC3-40E9-B97A-FE2425B3922E at physik.hu-berlin.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear DFTB+ community,
>
> We are currently using DFTB+ on a molecular system containing
> Fe(II)-porphyrins on Au(111) and I am missing the sk files for Fe-Au. I
> prepared dummy ones filled with zeros for the overlap matrix elements and
> for the polynomial repulsions, and the geometry optimisation runs fine.
> Nevertheless I am missing the interaction between the center of the
> porphyrin and the gold surface towards incorporation of additional axial
> substitutes. We plan to do next with Zn, Mn, etc.
>
> Is the trio hotcent-hotbit-tango (suggested by Maxime some time ago) still
> the best option meanwhile we wait for the native module?
>
> Regards,
> Jose
>
>
> --
> Matters of Activity. Image Space Material
> Cluster of Excellence at Humboldt-Universität zu Berlin
>
> Jose D. Cojal Gonzalez
> Research Associate
>
> E-Mail:  cojal at physik.hu-berlin.de
> URL:  https://www.matters-of-activity.de
>
>
>
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> Message: 2
> Date: Wed, 7 Oct 2020 12:35:16 +0530
> From: Akanksha Ashok Sangolkar <ark26011_jrf at nitw.ac.in>
> To: "User list for DFTB+ related questions"
>         <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Error in installation
> Message-ID:
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> mqwypuUONRvWbq_j5YH1A at mail.gmail.com>
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> Respected Sir or Madam,
> I am able to properly install and reproduce few results using DFTB+. But my
> work mainly focus on transition series elements. I got the Slater-Koster
> files for 3d- transition series elements but I am unable to get for 4d and
> 5d- transition series elements. Are they available or one has to generate
> the files for their use. I am not familiar with the generation of these
> files. I would be really thankful for any kind suggestions regarding this
> issue. Thanking you SIr
>
> On Tue, Oct 6, 2020 at 3:00 PM Bálint Aradi <aradi at uni-bremen.de> wrote:
>
> > > in my case I didn't got the two column results. In case of dos I got
> > > two column filename.dat file and I plotted the Graph as "xmgrace
> > > filename.dat". But the command was not working for this band_tot.dat
> > > file. Now the issue has been solved by the command "xmgrace -nxy
> > > band_tot.dat".
> >
> > OK, that explains the issue. Yes the band structure file contains
> > multiple y-values (bands) for each x-coordinate (k-point), so you need
> > the -nxy option when using xmgrace.
> >
> > Actually, you can also use the command line plotting tool "plotxy" from
> > the DFTB+ repository, if you wish. That would automatically show all
> > bands unless you tell it otherwise.
> >
> > Best regards,
> >
> > Bálint
> >
> > --
> > Dr. Bálint Aradi
> > Bremen Center for Computational Materials Science, University of Bremen
> > http://www.bccms.uni-bremen.de/cms/people/b-aradi/
> >
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
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