[CP2K:1615] Re: DFTB Zn

Teodoro Laino teodor... at gmail.com
Fri Dec 5 20:41:10 UTC 2008

Juerg Hutter wrote:
> Hi Ben
> the problem is that the parser converts the name of the
> atom to uppercase (Zn -> ZN).
> OK Teo beat me to this. Thanks.
> However, the input worked if you include the coordinates
> in the input file.
> I also guess that this is the real change you did that caused
> the error, not the update of the code.
The fact that the input worked if you input coordinates in a different 
way is even more scaring!
I spent some time (right now) and I uniformed the behavior between all 
different way of inputting coordinates.
Thanks Ben! These kind of problems otherwise would stay there for ages.. 
till CP3K ;-)
The code should be relatively robust to sustain the changes done. Of 
course we don't test
100% of the functionalities, so in case any of you should observe any 
problem connected
with case sensitiveness please report it!


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