[DFTB-Plus-User] ASE with DFTB

[thong leng Lim]

Sorry to interrupt.

If you are using Au parameter meant for cluster, then using it on crystal
would give you wrong result. So it has nothing to do with ASE. May be I am
wrong.

On Tue, 6 Nov 2018, 01:10 Abid Channa via DFTB-Plus-User, <
dftb-plus-user at mailman.zfn.uni-bremen.de> wrote:

> Hi Dear Junmian Zhu ,
>
> Thanks for your prompt response. Basically I am dealing with *crystals
> and surface calculations *using *DFTB+* along with *ASE*. As far I know,
> the parameters available at *DFTB+ website* for Au (Gold) are for
> Au-clusters.
>
> I am using same Au cluster parameters for my crystal calculations in order
> to optimize the properties like Lattice constant, bulk modulus , elastic
> constants etc before starting calculations with surfaces. I'm not getting
> good agreements between experimental values and these parameters.
>
> In short, My query is that" Any body knows the Au crystal parameters, not
> cluster parameters because these are already available at website?. or any
> one else who is working on crystals and surfaces using DFTB + code ?.
>
> Thanks for reading my detailed query.
>
> Best,
>
>
> *_________________________________**                    ABID ALI *
>
>
>
>
>
> On Friday, November 2, 2018, 12:10:29 PM GMT, Zhu, Junmian <
> zhujunmi at grinnell.edu> wrote:
>
>
> Dear Abid Ali,
>
>
>
> I have some experience with using ASE with DFTB+ code. Please feel free to
> ask me relevant questions and I will try to answer.
>
>
>
> Thank you,
>
>
>
> Junmian Zhu
>
>
>
> *From: *DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>
> on behalf of Abid Channa via DFTB-Plus-User <
> dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Reply-To: *Abid Channa <abid_channa04 at yahoo.com>, User list for DFTB+
> related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Date: *Friday, November 2, 2018 at 5:54 AM
> *To: *"dftb-plus-user at mailman.zfn.uni-bremen.de" <
> dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Cc: *Abid Channa <abid_channa04 at yahoo.com>
> *Subject: *[DFTB-Plus-User] ASE with DFTB
>
>
>
> Hi Guys,
>
>
>
> I just joined DFTB mailing list today. Is any one here who is working with
> *ASE* (Atomic simulation Environment) using *DFTB+* code.
>
>
>
> I have query about surface calculations using DFTB parameters with ASE
> package.
>
>
>
> Best,
>
>
>
>
>
> *_________________________________*
> *                   ABID ALI *
>
>
>
> *PhD (Marie Curie-ITN) Fellow*
>
> *Theoretical Chemistry*
>
> *Dunhagi 3, VR-II1, *
>
> *Science Institute, 107 Reykjavik *
>
> *University of Iceland.*
>
> *Mobile : +3547835935*
>
>
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