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

Teodoro Laino teodor... at gmail.com
Sat Sep 26 21:07:56 CEST 2009


You don't have to modify code for doing this. There are few example in 
the regtest for doing this (why not looing there?.. bah.. bah.. )

As Axel said you need only to specify for the element a different name.
Something like this is working:

&COORD
C_1                   0 0 0
C_2                   0 0 0
C_3                   0 0 0
C_N                  0 0 0
&END

&KIND C_1
 ELEMENT C
 BASIS   <WHAT_YOU_DESIRE>
 POTENTIAL <WHAT_YOU_DESIRE>
&END

&KIND C_2
 ELEMENT C
 BASIS  <WHAT_YOU_DESIRE>
 POTENTIAL  <WHAT_YOU_DESIRE>
&END

&KIND C_3
 ELEMENT C
 BASIS  <WHAT_YOU_DESIRE>
 POTENTIAL  <WHAT_YOU_DESIRE>
&END

&KIND C_N
 ELEMENT C
 BASIS  <WHAT_YOU_DESIRE>
 POTENTIAL  <WHAT_YOU_DESIRE>
&END


Nguyen Ngoc Ha 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 <mailto:E-mail... at hnue.edu.vn>
> >




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