[DFTB-Plus-User] Slater-Koster files

[Georgeta Ungureanu]

Hi Nir

Thank you very much for your answer, it is very useful.
Apologies if I did not explained clear, what I need is do not have
repulsive interactions, so if I use PolynomialRepulsive option in
Hamiltonian part of dftb_in.hsd file I should specify No for the atoms
which I don't need repulsive interaction and Yes for the others which need
to.
In the previous e-mail there is only the first of Slater-Koster files, the
block data, without the last part related to the splines, which I removed.
The calculation runs with splines, but once removed doesn't work anymore.
Should I remove also the third line, which contains the mass and the
polynomial repulsive coefficients and the cutoff radius of the repulsive
interaction?

Thank you,
Georgeta

On Tue, Oct 7, 2014 at 12:20 PM, Goldman, Nir <goldman14 at llnl.gov> wrote:

>  Hi Georgeta,
>
>  You have the first part correct. One way to zero out all repulsive
> interactions is to first set the repulsive energy polynomial coefficients
> to zero, as you have done. Next, be sure to include the PolynomialRepulsive
> option in the Hamiltonian section of your dftb_in.hsd file. For example,
> for C-C interactions, you would include:
>
>    PolynomialRepulsive = {
>
>     C-C = Yes
>
>   }
>
>
>  Other than that, you don’t need to alter the skf in any way.
>
>
>  The snippet of the skf file you sent is confusing. Did you delete lines
> between the third line of the file and the ‘Spline’ line?
>
>
>  Hope that helps,
>
>
>  Nir
>
>
>
>   From: Georgeta Ungureanu <georgeta27 at gmail.com>
> Reply-To: User list for DFTB+ related questions <
> dftb-plus-user at mailman.zfn.uni-bremen.de>
> Date: Tuesday, October 7, 2014 at 10:08 AM
> To: "dftb-plus-user at mailman.zfn.uni-bremen.de" <
> dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: [DFTB-Plus-User] Slater-Koster files
>
>      Hello
>
>  Can someone indicates me any Slater-Koster file without repulsive
> interactions/with zero repulsive terms?
>  I tried already to build one but I cannot remove the splines.
>  This is the 1'st part data block of Slater-Koster file:
>
> 0.02, 10
> 0.0    -0.19435511 -0.50489172, -0.0439, 0.341975   0.387425 , 0.3647 0.0
> 2.0 2.0
> 12.01, 9*0.0
> 20*1.0,
> 20*1.0,
> 20*1.0,
> 20*1.0,
> 20*1.0,
> 20*1.0,
> 20*1.0,
> 20*1.0,
> 20*1.0,
> Spline
> 3 4.3
> 0.0000000000    0.0000000000    0.0000000000
> 1.2 2.12    3.344853 -8.185615473079642 8.803750000000022 1.68154567477936
> 2.12 3.4    0.304864 -0.8787758072305507 1.097634414621329
> -0.7841058464386423
> 3.4 4.3    0.016 -0.006590813456982203 -0.02356970905317782
> -0.09209220073124012 0.2061755069509315 -0.1001089592255145
>
>  Thank you,
>  Georgeta
>
>
>
>  --
> Nir Goldman
> Chemical Sciences Division, PLS
> Lawrence Livermore National Laboratory
> P.O. Box 808, L-288
> Livermore, CA 94551-0808
> Phone: (925) 422-3994
> Fax: (925) 422-2382
> https://www-pls.llnl.gov/?url=about_pls-scientific_staff-goldman_n
>
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