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

[Roozbeh Anvari]

Hi Bálint,

I wonder why the overlap values are so large, are not the RAW values
normalised ?

To check this, I am searching where skHamCont and skOverCont  are read
from  .SKF but have not found it yet,

Best
Roozbeh

On Thu, Sep 12, 2019 at 7:15 AM Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Roozbeh,
>
> > 0.02, 500,2      # here, what is the third number after gridDist and
> > nGridPoints ? ,
>
> That's the number of shells in the atom. There are some programs, which
> read that number. However, most SK-files do not have that field.
>
> > 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
>
> Not, that's just the old Fortran-convention, which turn 5*0.0 at reading
> into 5 times the item 0.0. So it is 20 columns, as the manual says. Have
> a look at newer generation of SK-files (e.g. 3ob, ob2, etc.), they do
> not use that convention any more.
>
>   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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