[DFTB-Plus-User] Slater-Koster files

[Georgeta Ungureanu]

Hi Nir

Thank you very much. In manual at PolynomialRepulsive option says that Yes
stands for the use of a polynomial repulsive function and No for a spline.
So if I understood well I should use Yes to compute Erep=0.

Georgeta

On Tue, Oct 7, 2014 at 2:56 PM, Goldman, Nir <goldman14 at llnl.gov> wrote:

>  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>
> Reply-To: User list for DFTB+ related questions <
> 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>
> 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> 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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>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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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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