[DFTB-Plus-User] Slater-Koster files

Goldman, Nir goldman14 at llnl.gov
Tue Oct 7 19:20:49 CEST 2014


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
Fax: (925) 422-2382
https://www-pls.llnl.gov/?url=about_pls-scientific_staff-goldman_n
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