[DFTB-Plus-User] Format of the Slater-Koster files

Roozbeh Anvari roozbeh.anvari at gmail.com
Thu Sep 12 11:35:18 CEST 2019


Hi Bálint,

thank you for your help,

so for example, the beginning 23 lines of mio/mio-1-1/O-O.skf has the
following format of a simple-homo-nuclear file:

0.02, 500,2      # here, what is the third number after gridDist and
nGridPoints ? ,
0.0 -0.33213167 -0.87883246, -0.05414, 0.467495  0.523305   0.4954 0.0 4.0
2.0
16.01, 19*1.0,
20*1.0,            # I assume this block is the place holder section for
the spline section follows the integral part ,
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,
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,
5*0.0  -1.367223784172e+00  -2.360598690066e+00 0.0  -2.995723510316e-01
 -1.782058332230e+00 5*0.0   7.457927456275e-01   9.100607670520e-01 0.0
 -1.790844050506e-01   8.924582476221e-01

 # the above line has 12 columns, while manual suggests :
Hdd0 Hdd1 Hdd2 Hpd0 Hpd1 Hpp0 Hpp1 Hsd0 Hsp0 Hss0 Sdd0 Sdd1 Sdd2 Spd0
Spd1 Spp0 Spp1 Ssd0 Ssp0 Sss0

Best regards,
Roozbeh

On Thu, Sep 12, 2019 at 4:59 AM Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Roozbeh,
>
> No, that description is still valid:
>
> http://www.dftb.org/fileadmin/DFTB/public/misc/slakoformat.pdf
>
> There are one or two minor extension (especially for the range separated
> hybrid set ob2), which are not documented yet, but otherwise that
> document covers all.
>
>   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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