[CP2K:2700] Re: single point problem

alican power... at gmail.com
Sat May 8 22:33:22 CEST 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?

Thank you..

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