[CP2K:2312] Re: different basis set for the same element

Ondrej Marsalek ondrej.... at gmail.com
Sat Sep 26 19:07:52 UTC 2009


I suggest you look at the KIND keyword.


You can specify several different "kinds" of atoms with the same
chemical element (keyword ELEMENT), each with different settings
(basis set and pseudopotential included). This is what Axel wrote as


On Sat, Sep 26, 2009 at 20:42, Nguyen Ngoc Ha <ha... at hnue.edu.vn> wrote:
> Dear Axel,
> Thanks for the tips, maybe the code requires a Z number with the
> corresponding name.
> If I only use a modiffied name in both of BASIS_SET and POTENTIAL database,
> I'm not sure that this is a right way.
> I think that problems are in files: periodic_table.F,
> semi_empirical_parameters.F,...
> It's simple to add 'new elements' started from 107 with the same
> propeties,... of the original elements into the files.
> Best regards,
> --
> Nguyen, Ngoc Ha
> Hanoi National University of Education
> Faculty of Chemistry
> Department of Physical Chemistry
> Tel: Office: 04/38330842
> Home: 04/37891674
> Mobile: 0989133436
> E-mai... at hnue.edu.vn
> >

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