[CP2K:72] Re: How to define molecule?

[lmliu]

Thanks for your explaination.
When I ran job_1, it just printed ' segment error ... '. Now i have used
UPSF file to generate molecule, and everything is ok.  Thanks.

Limin


2007/5/13, Teodoro Laino <teodor... at gmail.com>:
>
> 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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