Constraints with GEO_OPT do not work (FIST calculation)

Gabriele Tocci gabri... at gmail.com
Wed Jun 29 19:35:59 CEST 2011


Dear Matt,

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.

Cheers,
Gabriele


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