Constraints with GEO_OPT do not work (FIST calculation)
gabri... at gmail.com
Wed Jun 29 17:35:59 UTC 2011
I think the quick workaround works just fine for what I have to do.
Following your suggestion I renamed the bottom layer ions (i.e. Zn->
Znf and O-> Of) and specified the same KIND as the oxygen and the
zinc atoms. Then of course I added add the CHARGE and the WILLIAMS
sections to the newly specified (fixed) ions. This solved the problem.
Thank you very much for your help.
More information about the CP2K-user