[DFTB-Plus-User] Size of Slater-Koster tables

[Maxime Van den Bossche]

Hi Bálint,

I think for example the Fe-Fe.skf file in the "pbc-0-3" set
is one line short: nGridPoints is 519, but I only count
518 of SK lines (put otherwise: it should be from line 4 up
till 4 + 519 - 1 = 522 but the last SK table line is at 521).
Same thing for e.g. N-F.skf in the same set, and e.g.
Si-Si.skf in "matsci-0-3".  But I could be making off-by-one
errors, so it would be great if you could check ;).

Best,
Maxime


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>
> Message: 1
> Date: Thu, 12 Mar 2020 17:47:00 +0100
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 67, Issue 7
> Message-ID: <1d850e63-33e7-b08a-8f36-84ade7595c6b at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Maxime,
>
> On 12.03.20 17:43, Maxime Van den Bossche via DFTB-Plus-User wrote:
> > Hi Bálint! Thanks for the clarification; along the same lines, I
> > assume that too-few-lines then lead to zero-padded integrals in
> > DFTB+. /Maxime
>
> No, too few lines should trigger an error! Are you aware any cases,
> where in your opinion there are too few lines?
>
> Best regards,
>
> Bálint
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
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