am i able to freeze atoms in geo opt?

alican power... at
Sun Mar 28 10:00:13 UTC 2010

Hello everyone,

I've met with cp2k during the workshop in Bogazici University and now
trying to apply what we have seen but i'm having some problems about
some topics.

I want yo make a geometry optimization but the point is, the spesific
molecule i'm trying to work on is formed of a few layers and i do not
want the seperate layers to move during the calculation process.
Otherwise, computer gives an error after 3 hours. I know that we have
the option "fix atoms" but as i understand, this is applicable for mm
and qmmm. Is it possible to use the same command to fix atoms in geo
opt? If so, how am i to define multiple fixing areas?

I would be appreciated if you could help.

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