[DFTB-Plus-User] slater koster parameters (skf files)

[Maxime Van den Bossche]

Dear Anshu,

Probably the people from e.g. Bremen university will tell
you about the codes that they employ (I believe these
are called ONECENT, TWOCENT, and EREPFIT).
I myself started with the Hotbit(*) code, and then created
Hotcent(**) by carving out the atomic DFT / Slater-Koster
generator parts and adding some more functionality.
I then use TANGO(***) for fitting the repulsive potentials.
I will admit though that the latter two would benefit from
some more documentation/tutorials etc., and require some
knowledge of Python in general and the ASE module in
particular.

(*) https://github.com/pekkosk/hotbit
(**) https://gitlab.com/mvdb/hotcent
(***) https://gitlab.com/mvdb/tango

Best,
Maxime



Op zo 31 mrt. 2019 om 06:00 schreef <
dftb-plus-user-request at mailman.zfn.uni-bremen.de>:

> 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. slater koster parameters (skf files) (Anshu Gaur)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 30 Mar 2019 17:42:06 +0530
> From: Anshu Gaur <agaur at iitk.ac.in>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] slater koster parameters (skf files)
> Message-ID: <3554ef56-225c-b55a-cb65-6a840490f38c at iitk.ac.in>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Hello,
>
> Can someone point me to some good resources on how to generate slater
> koster parameters (specifically in *.skf format used by dftb+)? I am
> specifically looking for pairwise skf files for In-O, In-N, In-In, Ga-O,
> Ga-N, Ga-Ga, Sn-O, Sn-N, Sn-Sn, Ga-In, In-Sn, Ga-Sn etc. My objective is
> structural optimization for multi-component oxides and nitrides using
> DFTB (due to large number of atoms).
>
> Thanks and advance.
>
> Anshu Gaur
>
>
> --
> Anshu Gaur
> Assistant Professor
> Department of Materials Science and Engineering
> Indian Institute of Technology Kanpur
>
>
>
> ------------------------------
>
> 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 55, Issue 10
> **********************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190401/fb2e469d/attachment.html>