DFTB SKF format in CP2K

Maicon Lourenco maico... at gmail.com
Tue Feb 23 17:01:15 UTC 2016

Dear all,

Since we are trying to use CP2K to perform SCC-DFTB simulations, I've 
got some doubts about the second line of the SKF file as it is used in 
CP2K. For instance, we have the CP2K format and mio format for the pair O-O:

CP2K style:

0.02, 500,2
0.0 -0.33213167 -0.87883246, -0.05414, 0.0  0.5222   0.5564 0.0 4.0 2.0 *T
0.467495  0.523305*
16.01,  19*0.0,

DFTB (mio) style:

0.02, 500,2
0.0 -0.33213167 -0.87883246, -0.05414, 0.467495  0.523305   0.4954 0.0 4.0
16.01,  19*1.0,

As far as we know, the meaning of the second line of the SKF is:
d, p, s (valence atomic orbital energies), "spin polarization error", d, 
p, s (Hubbard parameter), d, p, s (valence orbital occupation).
However, we do not get the order of the values in the second line of the CP2K 
O-O parameter and mainly the meaning of the "*T 0.467495  0.523305*".

Another thing is, why is the "0.0" after the 0.05414 since it is not there in 
the mio format?

As we need to use the mio format, how can I do that to use it properly in CP2K? 
We have observed some considerable total energy differences when the "T 
..." is not present in the second line. How can I set that correctly?

Thank you very much!

Maicon Pierre Lourenço
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