[CP2K:71] How to define molecule?

Teodoro Laino teodor... at gmail.com
Sun May 13 06:38:13 CEST 2007


If you run the attached input file what you get is:

GENERATE| ERROR in connectivity generation!
GENERATE| The THRESHOLD to select possible bonds is bigger than the  
MAX bondlength
GENERATE| used to build the neighbors lists. Increase the  
BONDLENGTH_MAX patameter
GENERATE| Present THRESHOLD (   6.402392 ).  Present BONDLENGTH_MAX  
(   5.669178 )

Now, we all agree that cp2k has a not so user friendly feedback error  
system.. But in few cases, like this one, it is!

Recipe:
(1) Open a browser on the website: http://cp2k.berlios.de/input/
(2) Digit the keyword BONDLENGTH_MAX in the search field and click  
"Search"
(3) Click on the first (and only) link you get from the search...

Now you know where this keyword can be defined.
(4) just follow automatically the suggestions:

         BONDLENGTH_MAX 7.0

the input works!

Obviously there's no error proof topology generator in this world, so  
if you really want to be sure about the
topology of your system provide it externally through PSF.




On 13 May 2007, at 02:30, lml... at gmail.com wrote:

>   &COORD
>     O   0.000000    0.000000   -0.065587 H2O
>     H   0.000000   -0.757136    0.520545 H2O
>     H   0.000000    0.757136    0.520545 H2O
> #    NA  0                0                 5              NA  ! with
> this line, QS can not run
>
>     &END COORD
>
> and a
>
>     &TOPOLOGY
>       CONNECTIVITY GENERATE
>     &END TOPOLOGY

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