[DFTB-Plus-User] Slater-Koster files

Tue Oct 7 21:56:48 CEST 2014

Hi Georgeta,

Perhaps I’m confused by what you need. The third line of the skf file snippet you sent, '12.01, 9*0.0’, sets all of the repulsive polynomial coefficients to zero. If you then turn on the PolynomialRepulsive option for this ion pair, the code will not use the spline in the skf file and instead will compute Erep = 0 for any and all geometries. This is one way to set Erep to zero. Take a look at the manual to learn more about the PolynomialRepulsive option.

Best,

Nir

From: Georgeta Ungureanu <georgeta27 at gmail.com<mailto:georgeta27 at gmail.com>>
Reply-To: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de<mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>>
Date: Tuesday, October 7, 2014 at 12:17 PM
To: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de<mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>>
Subject: Re: [DFTB-Plus-User] Slater-Koster files

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<mailto: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<mailto:georgeta27 at gmail.com>>
Reply-To: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de<mailto: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<mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>" <dftb-plus-user at mailman.zfn.uni-bremen.de<mailto: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<tel:%28925%29%20422-3994>
Fax: (925) 422-2382<tel:%28925%29%20422-2382>
https://www-pls.llnl.gov/?url=about_pls-scientific_staff-goldman_n

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--
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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