[CP2K:2701] Re: single point problem
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.
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..
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k
> +unsub... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/
You received this message because you are subscribed to the Google Groups "cp2k" group.
To post to this group, send email to cp... at googlegroups.com.
To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.
More information about the CP2K-user