[DFTB-Plus-User] Format of the Slater-Koster files
aradi at uni-bremen.de
Thu Sep 12 13:15:29 CEST 2019
> 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.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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