[CP2K:2700] Re: single point problem
power... at gmail.com
Sat May 8 20:33:22 UTC 2010
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?
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