[CP2K:9331] Optimizing Geometry AND Unitary cell
tku... at gmail.com
Sat Aug 26 23:27:28 UTC 2017
Dear Henrique Junior,
no, range constraints are not possible.
Beside that I don’t see the point in using
them, optimization in conjunction with range
constraints is often rather involved and not
as easy as it looks at first sight.
> Am 26.08.2017 um 23:38 schrieb Henrique Junior <henri... at gmail.com>:
> Dear colleagues,
> I’m new to CP2K and I’m going to perform a geometric optimization in my crystalline structure (to calculate vibrational frequencies, also using CP2K). In my geometric optimization, I need to, also, optimize the size of my unitary cell BUT I’d like to specify a range in which the cell is allowed to expand (or contract, of course). Is this possible? Can someone point me to any example?
> Thank you for any help.
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