[CP2K:7453] DFTB SKF format in CP2K

[Maicon Lourenco]

Juerg Hutter,

thank you very much for your answer.
It helped a lot. We still did not solve completely the problem. But, after
we get the solution, we will comment on the forum about it.

All the best,

Maicon P. Lourenço

2016-02-24 6:52 GMT-03:00 <hut... at chem.uzh.ch>:

> Hi
>
> CP2K reads the second line of the SKF files in the following format:
>
> d,p,s (orb energy), energy, d,p,s (Hubbard), d,p,s, (occupation)
>
> the rest of the line is ignored. The energy value is not used.
> The two examples have both no d orbitals and therefore we can also
> ignore the d Hubbard value.
>
> The mio style files should work also in CP2K, but
> make sure that you only use the same basis (sp vs. spd),
> that you only use a single Hubbard value (no multiple values allowed in
> CP2K)
> that you are not using additional options like DFTB3.
>
> Another possible source of errors is the definition of the repulsion
> potential.
> CP2K defines the potential from the SKF file, while other programs do this
> through the input.
> Check for the value of "Repulsive potential energy:"
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
> From: Maicon Lourenco
> Sent by: cp... at googlegroups.com
> Date: 02/23/2016 06:01PM
> Subject: [CP2K:7451] DFTB SKF format in CP2K
>
>
> 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
> 2.0
> 16.01,  19*1.0,
> 20*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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