[CP2K:2701] Re: single point problem

Laino Teodoro teodor... at gmail.com
Sat May 8 22:44:16 CEST 2010


if you provide all the files needed to run your test case,   I can  
look into that. I really doubt the problem you mention is the reason  
of what you see.

Teo

On 8 May 2010, at 22:33, alican wrote:

> After really really deep investigations, i've found the problem.
>
> First, I had no reason to use mgrid command, it was just a fault of
> mine and i corrected it and tried again. No change occured.
>
> Then I thought what you said about cp2k.. It's just a program. So even
> if it seemed to be so true, I focused on the molecule and found that
> some Mg atom stays unbounded and there are some 3-bound-owning carbon
> atoms around that site. This probably changes the charge distribution
> and free Magnesium atom seems to be problematic, as a free variable.
>
> Do you think this could be a reason to the kind of failure I told you
> before, atoms are defined but the qs_environment just does not get set
> properly or job gets killed by itself without a sign?
>
> Thank you..
>
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