[CP2K:2311] Re: different basis set for the same element

Nguyen Ngoc Ha ha... at hnue.edu.vn
Sat Sep 26 20:42:34 CEST 2009


 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 <E-mail... at hnue.edu.vn>
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